Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19431.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 19432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Feb-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=23GB %chk=IRC6af_Catphensil_m062xdef2tzvp_373tol.chk ---------------------------------------------------------------------- #p irc=(lqa,stepsize=10,maxpoints=3000,maxcyc=300,forward,calcfc,recal c=50) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) int=grid=ultrafi ne scf=xqc temperature=373.15 empiricaldispersion=gd3 geom=connectivit y nosymm ---------------------------------------------------------------------- 1/6=300,10=4,14=-1,18=10,22=1,26=4,38=1,39=10,40=2,42=3000,44=3,45=2,57=2,71=50,112=373150/1,23; 2/12=2,15=1,17=6,18=5,29=1,40=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,10=4,14=-1,18=10,22=1,26=4,39=10,42=3000,44=3,45=2,71=50/23(2); 2/15=1,29=1/2; 99/5=20/99; 2/15=1,29=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,14=-1,18=10,22=1,26=4,39=10,42=3000,44=3,45=2,71=50/23(-8); 2/15=1,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; Leave Link 1 at Tue Feb 27 13:06:26 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.03219 0.09256 -0.11398 C -0.17498 -0.02665 1.66805 C 0.90095 -0.4431 2.4517 C -1.40029 0.28179 2.25447 C 0.74672 -0.54706 3.8245 C -1.54368 0.1775 3.6308 C -0.47439 -0.23574 4.41241 O -2.71861 0.4655 -0.6511 Si -4.2287 0.89885 -0.49508 H -1.04265 0.96368 -0.58463 C -0.21073 -1.51172 -0.95132 C 1.68955 0.41303 -0.63067 C -4.68592 1.3912 1.27436 C -5.33471 0.51407 2.14692 C -4.30212 2.63649 1.78043 C -5.58639 0.86153 3.46977 C -4.54528 2.99398 3.10048 C -5.18993 2.10297 3.94996 H -5.65475 -0.45369 1.77653 H -3.80146 3.34628 1.12756 H -6.0967 0.16645 4.1261 H -4.23872 3.96653 3.46668 H -5.38811 2.37817 4.97877 H 1.65609 1.16502 -1.42126 H 2.29383 0.81244 0.18172 C 0.98971 -1.57786 -1.90513 C 2.17774 -0.93564 -1.18359 H -0.58848 -0.31586 5.48598 H 1.8564 -0.68369 1.99958 H -2.22766 0.58768 1.62649 H 1.19939 -2.60608 -2.19761 H 0.7671 -1.01469 -2.8144 H 2.49409 -1.58029 -0.35933 H -0.16503 -2.29722 -0.19501 H -1.18845 -1.5387 -1.42827 H 1.57892 -0.86857 4.43688 H -2.49744 0.42299 4.08134 H 3.03462 -0.7998 -1.84249 O -5.30968 -0.31963 -0.8515 H -4.90686 -1.03801 -1.34389 H -4.5978 2.0755 -1.33639 NAtoms= 41 NQM= 41 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 12 12 12 12 12 12 16 28 1 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 14.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 1 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 1 1 1 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Atom 41 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Tue Feb 27 13:06:26 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path =3000 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 50 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 13:06:27 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.032194 0.092559 -0.113982 2 6 0 -0.174979 -0.026647 1.668048 3 6 0 0.900945 -0.443095 2.451695 4 6 0 -1.400286 0.281787 2.254473 5 6 0 0.746724 -0.547062 3.824502 6 6 0 -1.543684 0.177500 3.630801 7 6 0 -0.474388 -0.235737 4.412414 8 8 0 -2.718606 0.465496 -0.651102 9 14 0 -4.228696 0.898854 -0.495083 10 1 0 -1.042648 0.963681 -0.584632 11 6 0 -0.210732 -1.511723 -0.951315 12 6 0 1.689549 0.413029 -0.630665 13 6 0 -4.685920 1.391204 1.274355 14 6 0 -5.334711 0.514068 2.146917 15 6 0 -4.302118 2.636491 1.780432 16 6 0 -5.586393 0.861525 3.469771 17 6 0 -4.545284 2.993982 3.100485 18 6 0 -5.189928 2.102973 3.949961 19 1 0 -5.654747 -0.453691 1.776529 20 1 0 -3.801464 3.346277 1.127562 21 1 0 -6.096698 0.166451 4.126104 22 1 0 -4.238721 3.966526 3.466683 23 1 0 -5.388108 2.378167 4.978767 24 1 0 1.656093 1.165017 -1.421259 25 1 0 2.293833 0.812438 0.181715 26 6 0 0.989708 -1.577861 -1.905128 27 6 0 2.177744 -0.935643 -1.183590 28 1 0 -0.588477 -0.315859 5.485976 29 1 0 1.856404 -0.683686 1.999584 30 1 0 -2.227660 0.587675 1.626492 31 1 0 1.199390 -2.606078 -2.197608 32 1 0 0.767097 -1.014687 -2.814396 33 1 0 2.494085 -1.580289 -0.359329 34 1 0 -0.165034 -2.297223 -0.195007 35 1 0 -1.188450 -1.538701 -1.428272 36 1 0 1.578917 -0.868574 4.436881 37 1 0 -2.497440 0.422990 4.081338 38 1 0 3.034617 -0.799801 -1.842486 39 8 0 -5.309680 -0.319632 -0.851499 40 1 0 -4.906863 -1.038011 -1.343888 41 1 0 -4.597798 2.075503 -1.336393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.791711 0.000000 3 C 2.782152 1.394684 0.000000 4 C 2.741726 1.392984 2.420747 0.000000 5 C 4.065401 2.402220 1.385349 2.785971 0.000000 6 C 4.039210 2.401547 2.784177 1.387702 2.410079 7 C 4.559778 2.768557 2.403946 2.404543 1.390568 8 O 2.764849 3.477168 4.853250 3.195948 5.750201 9 Si 4.290219 4.687036 6.066098 3.992585 6.745687 10 H 1.414702 2.609246 3.869865 2.941666 4.992460 11 C 1.818440 3.011277 3.736077 3.861191 4.965453 12 C 1.825941 2.992300 3.294812 4.229459 4.653945 13 C 5.027039 4.744880 5.996986 3.603724 6.306643 14 C 5.779794 5.210041 6.316048 3.942743 6.397198 15 C 5.319083 4.913065 6.083281 3.766958 6.309044 16 C 6.654601 5.772214 6.695078 4.397333 6.497563 17 C 6.254521 5.502331 6.472699 4.238249 6.408474 18 C 6.867286 5.906955 6.769490 4.533518 6.502481 19 H 5.956973 5.497453 6.590376 4.343938 6.721737 20 H 5.131813 4.981981 6.182663 4.052984 6.566398 21 H 7.400135 6.414521 7.220956 5.056935 6.887125 22 H 6.747122 5.974489 6.847709 4.806607 6.734625 23 H 7.736014 6.627270 7.341512 5.264913 6.893871 24 H 2.389446 3.783742 4.260991 4.861332 5.592511 25 H 2.452767 3.001380 2.944369 4.269008 4.184696 26 C 2.653826 4.065753 4.503052 5.145157 5.826684 27 C 2.661783 3.807022 3.884342 5.109277 5.223007 28 H 5.642321 3.851129 3.382518 3.385089 2.143994 29 H 2.938796 2.160586 1.084062 3.406338 2.140183 30 H 2.845077 2.143039 3.395823 1.082809 3.868570 31 H 3.625043 4.846200 5.136495 5.909239 6.380459 32 H 3.026069 4.685727 5.298712 5.663199 6.655378 33 H 3.039852 3.694315 3.425370 5.046327 4.650298 34 H 2.394842 2.937105 3.402813 3.765248 4.477814 35 H 2.392759 3.591744 4.540932 4.113595 5.685058 36 H 4.922378 3.383996 2.140477 3.868060 1.082092 37 H 4.877226 3.379344 3.867151 2.135678 3.395816 38 H 3.631716 4.819038 4.808304 6.133781 6.116624 39 O 5.344688 5.727051 7.035495 5.029128 7.654851 40 H 5.152985 5.699591 6.963549 5.194820 7.675697 41 H 5.125534 5.745174 7.136464 5.131844 7.878870 6 7 8 9 10 6 C 0.000000 7 C 1.387472 0.000000 8 O 4.449503 5.582780 0.000000 9 Si 4.975194 6.282169 1.578769 0.000000 10 H 4.317290 5.170299 1.749698 3.187965 0.000000 11 C 5.062215 5.519714 3.207640 4.707766 2.637075 12 C 5.354378 5.525954 4.408515 5.939700 2.787515 13 C 4.110908 5.498305 2.904246 1.892716 4.112425 14 C 4.084982 5.414557 3.830832 2.889895 5.107379 15 C 4.132730 5.461551 3.623960 2.864043 4.360730 16 C 4.103330 5.312735 5.036133 4.191038 6.090504 17 C 4.150109 5.359518 4.878975 4.173476 5.474547 18 C 4.135747 5.283914 5.473440 4.704496 6.249836 19 H 4.553852 5.816486 3.919084 3.003868 5.371730 20 H 4.626546 5.889865 3.554592 2.967387 4.027336 21 H 4.579889 5.643944 5.858552 5.037977 6.954857 22 H 4.652620 5.720457 5.614634 5.010619 5.970353 23 H 4.630285 5.594452 6.517666 5.787542 7.199667 24 H 6.061112 6.366538 4.496717 5.963169 2.832611 25 H 5.198642 5.163384 5.092985 6.558118 3.426699 26 C 6.336077 6.622402 4.415822 5.945930 3.511925 27 C 6.185990 6.232089 5.120642 6.699395 3.786437 28 H 2.144178 1.082576 6.543064 7.106320 6.220593 29 H 3.868218 3.384523 5.410866 6.764336 4.218589 30 H 2.157156 3.393130 2.333107 2.932927 2.536672 31 H 7.017344 7.218895 5.213151 6.681860 4.513491 32 H 6.949934 7.373929 4.361297 5.830849 3.487257 33 H 5.942604 5.778337 5.607363 7.166615 4.362456 34 H 4.760434 5.057050 3.789640 5.178639 3.399339 35 H 5.354041 6.026708 2.638594 4.006945 2.644788 36 H 3.390379 2.148754 6.792350 7.821537 5.953600 37 H 1.083005 2.153200 4.737796 4.916027 4.917321 38 H 7.202279 7.194099 6.009987 7.580016 4.616942 39 O 5.875447 7.148137 2.714820 1.667413 4.463818 40 H 6.126661 7.309274 2.743894 2.220772 4.417624 41 H 6.132132 7.442656 2.567705 1.492830 3.800051 11 12 13 14 15 11 C 0.000000 12 C 2.723702 0.000000 13 C 5.779957 6.725514 0.000000 14 C 6.321237 7.554164 1.397019 0.000000 15 C 6.435026 6.830611 1.397912 2.388564 0.000000 16 C 7.353641 8.363854 2.431309 1.390688 2.766538 17 C 7.450289 7.710768 2.433809 2.771725 1.389053 18 C 7.866443 8.435950 2.814162 2.407602 2.404102 19 H 6.180442 7.777176 2.143465 1.084513 3.373254 20 H 6.388681 6.468889 2.150842 3.378067 1.086596 21 H 7.952424 9.127612 3.409221 2.149103 3.850168 22 H 8.108922 8.034923 3.411535 3.855184 2.148594 23 H 8.780794 9.242333 3.897414 3.390736 3.387544 24 H 3.297093 1.091625 6.894826 7.875719 6.922163 25 H 3.599768 1.088415 7.088426 7.883256 7.027776 26 C 1.534663 2.465294 7.151029 7.797019 7.703735 27 C 2.467922 1.537198 7.652816 8.344514 7.970833 28 H 6.558315 6.567646 6.118893 5.862152 6.019847 29 H 3.696823 2.854616 6.901676 7.291670 6.999928 30 H 3.888516 4.524355 2.610115 3.151194 2.919712 31 H 2.176994 3.436651 7.916417 8.444210 8.577641 32 H 2.162005 2.767304 7.227834 8.011478 7.755030 33 H 2.769690 2.166614 7.940476 8.482785 8.279383 34 H 1.091375 3.312815 6.016804 6.333524 6.734936 35 H 1.088186 3.567675 5.302908 5.846992 6.117429 36 H 5.713943 5.228266 7.372676 7.413089 7.343621 37 H 5.856598 6.303487 3.688636 3.435169 3.667508 38 H 3.439958 2.179145 8.609407 9.364146 8.874757 39 O 5.237396 7.040935 2.799159 3.112263 4.084226 40 H 4.736260 6.791675 3.578421 3.844180 4.860973 41 H 5.680037 6.541606 2.700377 3.887746 3.180681 16 17 18 19 20 16 C 0.000000 17 C 2.401594 0.000000 18 C 1.388870 1.389630 0.000000 19 H 2.145119 3.856192 3.387683 0.000000 20 H 3.853039 2.137710 3.382244 4.277332 0.000000 21 H 1.083657 3.384333 2.145548 2.469899 4.936664 22 H 3.384858 1.083478 2.147366 4.939643 2.459144 23 H 2.148625 2.148842 1.083258 4.283088 4.276267 24 H 8.744592 7.889763 8.752015 8.142140 6.406193 25 H 8.538834 7.749314 8.477726 8.205269 6.668404 26 C 8.836586 8.751802 9.274616 7.679006 7.509972 27 C 9.228510 8.887877 9.479933 8.387043 7.708903 28 H 5.516383 5.683479 5.420650 6.280612 6.536842 29 H 7.742374 7.464505 7.824336 7.517981 7.000892 30 H 3.841062 3.651623 4.058284 3.584952 3.214914 31 H 9.496858 9.614143 10.039480 8.210099 8.455520 32 H 9.131142 8.903743 9.537425 7.914000 7.445051 33 H 9.269228 9.080032 9.548846 8.499093 8.131164 34 H 7.266321 7.618642 7.860792 6.117394 6.842653 35 H 7.006698 7.233477 7.628827 5.603196 6.101077 36 H 7.434394 7.362821 7.408404 7.718516 7.593751 37 H 3.179301 3.430122 3.176333 4.006158 4.355557 38 H 10.261671 9.812270 10.470037 9.419241 8.528960 39 O 4.488327 5.213686 5.379347 2.653973 4.430608 40 H 5.219321 6.011669 6.162041 3.261558 5.152859 41 H 5.054728 4.531252 5.319484 4.147800 2.884456 21 22 23 24 25 21 H 0.000000 22 H 4.281061 0.000000 23 H 2.474029 2.475959 0.000000 24 H 9.585204 8.154095 9.594417 0.000000 25 H 9.293897 7.963262 9.191052 1.760838 0.000000 26 C 9.467604 9.323789 10.184042 2.863840 3.430625 27 C 9.893121 9.318118 10.305246 2.177471 2.221108 28 H 5.694065 5.978348 5.527341 7.412219 6.141331 29 H 8.276270 7.805601 8.410317 3.893584 2.394656 30 H 4.625467 4.341348 4.942878 4.970478 4.752031 31 H 10.045355 10.239940 10.942495 3.877171 4.306418 32 H 9.832462 9.451066 10.494351 2.735371 3.827008 33 H 9.847424 9.525555 10.309879 3.060495 2.461295 34 H 7.741210 8.320904 8.712503 4.099671 3.982203 35 H 7.605888 7.973222 8.604018 3.924483 4.499579 36 H 7.751318 7.626558 7.705479 6.201552 4.630696 37 H 3.608667 3.995811 3.603340 6.934047 6.189913 38 H 10.951649 10.188552 11.294745 2.436857 2.691740 39 O 5.062826 6.177767 6.424661 7.144984 7.756450 40 H 5.726015 6.973765 7.202627 6.923273 7.589575 41 H 5.977462 5.174403 6.371612 6.320391 7.169000 26 27 28 29 30 26 C 0.000000 27 C 1.531173 0.000000 28 H 7.662358 7.247015 0.000000 29 H 4.098474 3.209258 4.274069 0.000000 30 H 5.245316 5.442852 4.289395 4.293616 0.000000 31 H 1.089377 2.185352 8.214562 4.663012 6.047187 32 H 1.092469 2.157707 8.439320 4.946772 5.590851 33 H 2.157000 1.093182 6.728192 2.602884 5.562232 34 H 2.185274 2.884407 6.031474 3.392041 3.986843 35 H 2.230089 3.428529 7.047137 4.663945 3.864326 36 H 6.408692 5.652680 2.470565 2.460000 4.950654 37 H 7.211198 7.170962 2.482548 4.951201 2.475110 38 H 2.188825 1.089417 8.189467 4.020345 6.453717 39 O 6.509652 7.520058 7.902744 7.721008 4.057400 40 H 5.947771 7.087160 8.112768 7.552889 4.317886 41 H 6.700056 7.416085 8.266679 7.771653 4.075521 31 32 33 34 35 31 H 0.000000 32 H 1.760633 0.000000 33 H 2.471386 3.054463 0.000000 34 H 2.442837 3.061857 2.758969 0.000000 35 H 2.726344 2.453588 3.834766 1.773042 0.000000 36 H 6.868727 7.298042 4.934339 5.151387 6.519771 37 H 7.890942 7.763715 6.974810 5.579140 5.993120 38 H 2.599386 2.476375 1.760991 3.897977 4.307185 39 O 7.029071 6.423650 7.920242 5.550606 4.336281 40 H 6.361918 5.861464 7.485817 5.038897 3.752920 41 H 7.501085 6.365207 8.038300 6.330315 4.969363 36 37 38 39 40 36 H 0.000000 37 H 4.290831 0.000000 38 H 6.446258 8.196985 0.000000 39 O 8.701785 5.726523 8.416645 0.000000 40 H 8.689726 6.113340 7.960681 0.959571 0.000000 41 H 8.952658 6.041036 8.171736 2.545303 3.128825 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4009237 0.1943473 0.1456300 Leave Link 202 at Tue Feb 27 13:06:27 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1803.1352820224 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028525676 Hartrees. Nuclear repulsion after empirical dispersion term = 1803.1324294548 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: tabs=373.15 Eps=2.19630 EpsInf=2.13189 surfacetensionatinterface=27.49 alpha=1.2 --- end of non-standard input. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3440 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 382.627 Ang**2 GePol: Cavity volume = 480.698 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0144005485 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1803.1180289063 Hartrees. Leave Link 301 at Tue Feb 27 13:06:27 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88773. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.63D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 13:06:30 2018, MaxMem= 3087007744 cpu: 31.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 13:06:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18673975796 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 27 13:06:41 2018, MaxMem= 3087007744 cpu: 131.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35500800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 6.68D-15 for 3119 2772. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 1169 1108. E= -1402.93761654075 DIIS: error= 2.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1402.93761654075 IErMin= 1 ErrMin= 2.34D-02 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-01 BMatP= 9.25D-01 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.261 Goal= None Shift= 0.000 GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.61D-03 MaxDP=4.49D-01 OVMax= 3.21D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.31D-03 CP: 9.95D-01 E= -1403.26403766533 Delta-E= -0.326421124579 Rises=F Damp=T DIIS: error= 5.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.26403766533 IErMin= 2 ErrMin= 5.74D-03 ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-02 BMatP= 9.25D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 Coeff-Com: 0.192D-01 0.981D+00 Coeff-En: 0.666D-01 0.933D+00 Coeff: 0.219D-01 0.978D+00 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=2.54D-01 DE=-3.26D-01 OVMax= 1.82D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-03 CP: 9.41D-01 4.75D-01 E= -1403.63464834936 Delta-E= -0.370610684036 Rises=F Damp=F DIIS: error= 6.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.63464834936 IErMin= 2 ErrMin= 5.74D-03 ErrMax= 6.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 7.38D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.15D-02 Coeff-Com: -0.668D-01 0.488D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.627D-01 0.458D+00 0.605D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=7.22D-02 DE=-3.71D-01 OVMax= 7.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.77D-04 CP: 9.45D-01 6.22D-01 9.09D-01 E= -1403.67091736687 Delta-E= -0.036269017508 Rises=F Damp=F DIIS: error= 2.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67091736687 IErMin= 4 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-03 BMatP= 5.85D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: -0.375D-01 0.114D+00 0.301D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.659D-01 0.934D+00 Coeff: -0.366D-01 0.111D+00 0.295D+00 0.631D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=1.72D-02 DE=-3.63D-02 OVMax= 1.87D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 9.45D-01 5.85D-01 9.35D-01 6.97D-01 E= -1403.67655757534 Delta-E= -0.005640208465 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67655757534 IErMin= 5 ErrMin= 7.05D-04 ErrMax= 7.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 7.54D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: -0.103D-01 0.177D-01 0.694D-01 0.246D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.103D-01 0.176D-01 0.689D-01 0.244D+00 0.680D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=5.08D-03 DE=-5.64D-03 OVMax= 3.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 9.44D-01 5.83D-01 9.38D-01 7.50D-01 8.85D-01 E= -1403.67677493491 Delta-E= -0.000217359571 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67677493491 IErMin= 6 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.193D-02 0.601D-03 0.855D-02 0.630D-01 0.310D+00 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-02 0.599D-03 0.853D-02 0.629D-01 0.310D+00 0.620D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.47D-03 DE=-2.17D-04 OVMax= 7.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.80D-06 CP: 9.44D-01 5.83D-01 9.38D-01 7.46D-01 9.60D-01 CP: 9.45D-01 E= -1403.67680004387 Delta-E= -0.000025108960 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67680004387 IErMin= 7 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-03-0.197D-02-0.644D-02-0.154D-01-0.683D-02 0.151D+00 Coeff-Com: 0.879D+00 Coeff: 0.800D-03-0.197D-02-0.644D-02-0.154D-01-0.683D-02 0.151D+00 Coeff: 0.879D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=3.57D-04 DE=-2.51D-05 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 9.44D-01 5.82D-01 9.39D-01 7.47D-01 9.83D-01 CP: 1.04D+00 1.08D+00 E= -1403.67680143639 Delta-E= -0.000001392527 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67680143639 IErMin= 8 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.836D-03-0.319D-02-0.914D-02-0.159D-01 0.386D-01 Coeff-Com: 0.374D+00 0.616D+00 Coeff: 0.397D-03-0.836D-03-0.319D-02-0.914D-02-0.159D-01 0.386D-01 Coeff: 0.374D+00 0.616D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=4.66D-05 DE=-1.39D-06 OVMax= 1.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 9.44D-01 5.81D-01 9.39D-01 7.47D-01 9.86D-01 CP: 1.05D+00 1.11D+00 1.02D+00 E= -1403.67680162282 Delta-E= -0.000000186424 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67680162282 IErMin= 9 ErrMin= 6.48D-06 ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.159D-04-0.374D-03-0.127D-02-0.551D-02-0.757D-02 Coeff-Com: 0.142D-01 0.268D+00 0.732D+00 Coeff: 0.223D-04-0.159D-04-0.374D-03-0.127D-02-0.551D-02-0.757D-02 Coeff: 0.142D-01 0.268D+00 0.732D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=2.55D-05 DE=-1.86D-07 OVMax= 4.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.08D-07 CP: 9.44D-01 5.81D-01 9.39D-01 7.47D-01 9.87D-01 CP: 1.06D+00 1.13D+00 1.09D+00 1.01D+00 E= -1403.67680165304 Delta-E= -0.000000030219 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67680165304 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04 0.719D-04 0.135D-03 0.397D-03-0.642D-03-0.631D-02 Coeff-Com: -0.290D-01 0.371D-01 0.249D+00 0.749D+00 Coeff: -0.300D-04 0.719D-04 0.135D-03 0.397D-03-0.642D-03-0.631D-02 Coeff: -0.290D-01 0.371D-01 0.249D+00 0.749D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.48D-05 DE=-3.02D-08 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.44D-01 5.81D-01 9.39D-01 7.47D-01 9.87D-01 CP: 1.06D+00 1.14D+00 1.12D+00 1.11D+00 1.07D+00 E= -1403.67680165534 Delta-E= -0.000000002298 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1403.67680165534 IErMin=11 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.290D-04 0.941D-04 0.305D-03 0.362D-03-0.159D-02 Coeff-Com: -0.129D-01-0.171D-01 0.560D-02 0.290D+00 0.735D+00 Coeff: -0.137D-04 0.290D-04 0.941D-04 0.305D-03 0.362D-03-0.159D-02 Coeff: -0.129D-01-0.171D-01 0.560D-02 0.290D+00 0.735D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=3.94D-06 DE=-2.30D-09 OVMax= 5.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 9.44D-01 5.81D-01 9.39D-01 7.47D-01 9.87D-01 CP: 1.06D+00 1.14D+00 1.13D+00 1.13D+00 1.15D+00 CP: 1.12D+00 E= -1403.67680165567 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1403.67680165567 IErMin=12 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-06-0.210D-05 0.104D-04 0.275D-04 0.182D-03 0.446D-03 Coeff-Com: 0.430D-03-0.100D-01-0.345D-01-0.142D-01 0.228D+00 0.830D+00 Coeff: 0.771D-06-0.210D-05 0.104D-04 0.275D-04 0.182D-03 0.446D-03 Coeff: 0.430D-03-0.100D-01-0.345D-01-0.142D-01 0.228D+00 0.830D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.17D-06 DE=-3.33D-10 OVMax= 2.69D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 9.44D-01 5.81D-01 9.39D-01 7.47D-01 9.87D-01 CP: 1.06D+00 1.14D+00 1.13D+00 1.14D+00 1.19D+00 CP: 1.18D+00 1.16D+00 E= -1403.67680165578 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1403.67680165578 IErMin=13 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-05-0.351D-05-0.175D-05-0.136D-04 0.531D-04 0.327D-03 Coeff-Com: 0.119D-02-0.283D-02-0.148D-01-0.308D-01 0.307D-01 0.353D+00 Coeff-Com: 0.663D+00 Coeff: 0.155D-05-0.351D-05-0.175D-05-0.136D-04 0.531D-04 0.327D-03 Coeff: 0.119D-02-0.283D-02-0.148D-01-0.308D-01 0.307D-01 0.353D+00 Coeff: 0.663D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=3.35D-07 DE=-1.14D-10 OVMax= 1.00D-06 Error on total polarization charges = 0.00953 SCF Done: E(RM062X) = -1403.67680166 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0035 KE= 1.398734561731D+03 PE=-6.907445964224D+03 EE= 2.301916571931D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.04 (included in total energy above) Leave Link 502 at Tue Feb 27 13:29:42 2018, MaxMem= 3087007744 cpu: 16488.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 13:29:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53710558D+02 Leave Link 801 at Tue Feb 27 13:29:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88773. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Feb 27 13:29:48 2018, MaxMem= 3087007744 cpu: 64.7 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 13:29:49 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 373 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Feb 27 14:25:48 2018, MaxMem= 3087007744 cpu: 40190.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-01 9.47D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-02 3.24D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 2.70D-04 2.54D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.34D-06 1.42D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.52D-08 1.09D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.76D-11 8.47D-07. 106 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 4.49D-13 5.62D-08. 24 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.99D-15 2.88D-09. 19 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 1.35D-15 3.80D-09. 19 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 4.81D-15 6.68D-09. 18 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 7.33D-15 6.94D-09. 13 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 1.90D-15 3.48D-09. 12 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 3.26D-15 4.68D-09. 12 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 4.34D-15 4.57D-09. 10 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 1.97D-15 3.61D-09. 7 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-15 2.24D-09. 7 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 2.27D-15 3.76D-09. 7 vectors produced by pass 17 Test12= 5.48D-14 1.00D-09 XBig12= 3.97D-15 3.30D-09. 5 vectors produced by pass 18 Test12= 5.48D-14 1.00D-09 XBig12= 1.68D-15 2.16D-09. 5 vectors produced by pass 19 Test12= 5.48D-14 1.00D-09 XBig12= 2.60D-15 3.49D-09. 5 vectors produced by pass 20 Test12= 5.48D-14 1.00D-09 XBig12= 2.70D-15 2.75D-09. 5 vectors produced by pass 21 Test12= 5.48D-14 1.00D-09 XBig12= 2.08D-15 2.20D-09. 3 vectors produced by pass 22 Test12= 5.48D-14 1.00D-09 XBig12= 6.41D-16 1.42D-09. 2 vectors produced by pass 23 Test12= 5.48D-14 1.00D-09 XBig12= 8.85D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 999 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Feb 27 18:51:37 2018, MaxMem= 3087007744 cpu: 191143.2 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.09123 -66.96012 -19.57481 -19.50628 -10.57362 Alpha occ. eigenvalues -- -10.57308 -10.56933 -10.56549 -10.56272 -10.56138 Alpha occ. eigenvalues -- -10.55923 -10.55844 -10.55445 -10.55185 -10.52639 Alpha occ. eigenvalues -- -10.52462 -10.52378 -10.52189 -10.51915 -10.49683 Alpha occ. eigenvalues -- -6.90840 -5.49475 -5.02425 -5.02373 -5.02292 Alpha occ. eigenvalues -- -3.80689 -3.80597 -3.80511 -1.07624 -0.98623 Alpha occ. eigenvalues -- -0.96672 -0.95857 -0.93894 -0.87571 -0.86218 Alpha occ. eigenvalues -- -0.84441 -0.82336 -0.81851 -0.80657 -0.71597 Alpha occ. eigenvalues -- -0.70562 -0.68610 -0.66597 -0.66165 -0.65955 Alpha occ. eigenvalues -- -0.61007 -0.59037 -0.58100 -0.56938 -0.55860 Alpha occ. eigenvalues -- -0.54285 -0.53553 -0.52385 -0.50720 -0.50489 Alpha occ. eigenvalues -- -0.50015 -0.49548 -0.47250 -0.46893 -0.46625 Alpha occ. eigenvalues -- -0.46013 -0.44980 -0.44643 -0.43688 -0.43079 Alpha occ. eigenvalues -- -0.42415 -0.42024 -0.41919 -0.41540 -0.40924 Alpha occ. eigenvalues -- -0.40138 -0.38206 -0.37675 -0.33966 -0.33601 Alpha occ. eigenvalues -- -0.32822 -0.32515 -0.29976 -0.29151 -0.28378 Alpha occ. eigenvalues -- -0.27963 Alpha virt. eigenvalues -- -0.01899 0.00181 0.03023 0.03704 0.03922 Alpha virt. eigenvalues -- 0.04804 0.06626 0.06809 0.08344 0.09180 Alpha virt. eigenvalues -- 0.09463 0.09967 0.10200 0.10585 0.11240 Alpha virt. eigenvalues -- 0.11801 0.12273 0.12594 0.12926 0.13182 Alpha virt. eigenvalues -- 0.13428 0.13833 0.14416 0.14945 0.15865 Alpha virt. eigenvalues -- 0.16464 0.17196 0.17637 0.18255 0.18435 Alpha virt. eigenvalues -- 0.19059 0.19482 0.19835 0.20121 0.20800 Alpha virt. eigenvalues -- 0.21045 0.21314 0.21837 0.22601 0.23289 Alpha virt. eigenvalues -- 0.23729 0.23954 0.24316 0.24592 0.25145 Alpha virt. eigenvalues -- 0.25473 0.25713 0.26109 0.26341 0.27015 Alpha virt. eigenvalues -- 0.27349 0.27667 0.28912 0.29063 0.30449 Alpha virt. eigenvalues -- 0.30669 0.31045 0.31195 0.31628 0.32617 Alpha virt. eigenvalues -- 0.33306 0.33792 0.34149 0.34603 0.34833 Alpha virt. eigenvalues -- 0.35246 0.35724 0.36615 0.37480 0.38360 Alpha virt. eigenvalues -- 0.38596 0.39154 0.39259 0.39400 0.39786 Alpha virt. eigenvalues -- 0.40736 0.40920 0.41521 0.41835 0.42131 Alpha virt. eigenvalues -- 0.42460 0.42623 0.43340 0.43588 0.43708 Alpha virt. eigenvalues -- 0.44164 0.44687 0.45103 0.45250 0.45399 Alpha virt. eigenvalues -- 0.45612 0.45830 0.46222 0.46518 0.46975 Alpha virt. eigenvalues -- 0.47604 0.47675 0.48143 0.48517 0.48799 Alpha virt. eigenvalues -- 0.49329 0.49851 0.50434 0.50542 0.50948 Alpha virt. eigenvalues -- 0.51639 0.52557 0.52983 0.53448 0.53746 Alpha virt. eigenvalues -- 0.53997 0.55004 0.55631 0.55910 0.56173 Alpha virt. eigenvalues -- 0.56998 0.57822 0.58820 0.59206 0.59848 Alpha virt. eigenvalues -- 0.60171 0.61281 0.61749 0.62599 0.63128 Alpha virt. eigenvalues -- 0.63551 0.64472 0.65441 0.66020 0.66537 Alpha virt. eigenvalues -- 0.67133 0.67752 0.68989 0.69106 0.70089 Alpha virt. eigenvalues -- 0.70377 0.71108 0.71389 0.71612 0.72866 Alpha virt. eigenvalues -- 0.73770 0.74358 0.75270 0.75737 0.76169 Alpha virt. eigenvalues -- 0.76882 0.77385 0.77842 0.78325 0.78602 Alpha virt. eigenvalues -- 0.79316 0.79671 0.80117 0.81414 0.82046 Alpha virt. eigenvalues -- 0.82160 0.82783 0.83122 0.84255 0.84418 Alpha virt. eigenvalues -- 0.85499 0.85957 0.87499 0.87963 0.88533 Alpha virt. eigenvalues -- 0.89300 0.90311 0.90727 0.91039 0.91699 Alpha virt. eigenvalues -- 0.92349 0.92552 0.93196 0.94214 0.94635 Alpha virt. eigenvalues -- 0.95342 0.95945 0.96854 0.97688 0.98018 Alpha virt. eigenvalues -- 0.98671 1.00515 1.01362 1.02278 1.03278 Alpha virt. eigenvalues -- 1.03681 1.04723 1.05404 1.06038 1.07603 Alpha virt. eigenvalues -- 1.08246 1.08725 1.08997 1.09585 1.10906 Alpha virt. eigenvalues -- 1.11162 1.11553 1.11869 1.13044 1.13954 Alpha virt. eigenvalues -- 1.14400 1.14928 1.15837 1.16309 1.16975 Alpha virt. eigenvalues -- 1.17051 1.18060 1.18135 1.20074 1.21194 Alpha virt. eigenvalues -- 1.21901 1.22298 1.22846 1.23428 1.23791 Alpha virt. eigenvalues -- 1.24568 1.26009 1.26928 1.27057 1.27456 Alpha virt. eigenvalues -- 1.27914 1.28462 1.29040 1.29226 1.30472 Alpha virt. eigenvalues -- 1.30723 1.31733 1.32744 1.33493 1.34545 Alpha virt. eigenvalues -- 1.35099 1.35229 1.36229 1.37565 1.38098 Alpha virt. eigenvalues -- 1.38440 1.40622 1.41212 1.41717 1.43396 Alpha virt. eigenvalues -- 1.43950 1.44340 1.45237 1.47545 1.48926 Alpha virt. eigenvalues -- 1.49140 1.49652 1.50360 1.51153 1.52854 Alpha virt. eigenvalues -- 1.53061 1.53336 1.54306 1.54794 1.55008 Alpha virt. eigenvalues -- 1.55544 1.56540 1.56634 1.57383 1.58355 Alpha virt. eigenvalues -- 1.58731 1.59213 1.59811 1.60082 1.61060 Alpha virt. eigenvalues -- 1.61548 1.61910 1.62810 1.64154 1.64217 Alpha virt. eigenvalues -- 1.64848 1.65247 1.66119 1.66774 1.67357 Alpha virt. eigenvalues -- 1.68035 1.68903 1.70152 1.70308 1.71292 Alpha virt. eigenvalues -- 1.71748 1.72632 1.73985 1.74265 1.74615 Alpha virt. eigenvalues -- 1.75193 1.75623 1.76316 1.77066 1.77603 Alpha virt. eigenvalues -- 1.77928 1.78644 1.79051 1.79274 1.79845 Alpha virt. eigenvalues -- 1.80214 1.81065 1.82894 1.83779 1.85505 Alpha virt. eigenvalues -- 1.85775 1.86532 1.86645 1.88586 1.89697 Alpha virt. eigenvalues -- 1.90055 1.90655 1.91240 1.92097 1.92649 Alpha virt. eigenvalues -- 1.93931 1.95577 1.96202 1.96635 1.96859 Alpha virt. eigenvalues -- 1.98221 1.98751 1.99335 2.01147 2.02437 Alpha virt. eigenvalues -- 2.03079 2.03661 2.04986 2.05623 2.06743 Alpha virt. eigenvalues -- 2.07435 2.07938 2.08435 2.09170 2.09937 Alpha virt. eigenvalues -- 2.10390 2.11101 2.12380 2.13492 2.14254 Alpha virt. eigenvalues -- 2.14472 2.15138 2.16516 2.17394 2.17702 Alpha virt. eigenvalues -- 2.19060 2.19660 2.20297 2.21342 2.22890 Alpha virt. eigenvalues -- 2.23033 2.24024 2.24206 2.25907 2.26540 Alpha virt. eigenvalues -- 2.26926 2.28057 2.29462 2.30839 2.32537 Alpha virt. eigenvalues -- 2.33534 2.34245 2.36116 2.36962 2.37725 Alpha virt. eigenvalues -- 2.38177 2.39634 2.40751 2.41333 2.41722 Alpha virt. eigenvalues -- 2.42297 2.43280 2.44785 2.46034 2.46421 Alpha virt. eigenvalues -- 2.47146 2.47960 2.49516 2.50099 2.52034 Alpha virt. eigenvalues -- 2.52867 2.54088 2.54679 2.55192 2.55771 Alpha virt. eigenvalues -- 2.56808 2.57100 2.57355 2.59922 2.60187 Alpha virt. eigenvalues -- 2.60831 2.61106 2.61888 2.62839 2.63086 Alpha virt. eigenvalues -- 2.63731 2.64109 2.64355 2.64960 2.65926 Alpha virt. eigenvalues -- 2.66975 2.67442 2.67700 2.68662 2.69127 Alpha virt. eigenvalues -- 2.69197 2.69816 2.70093 2.71012 2.71239 Alpha virt. eigenvalues -- 2.71427 2.72144 2.72569 2.73530 2.73885 Alpha virt. eigenvalues -- 2.74119 2.74662 2.74874 2.75790 2.76721 Alpha virt. eigenvalues -- 2.76999 2.77812 2.78801 2.79230 2.79736 Alpha virt. eigenvalues -- 2.80483 2.81278 2.82995 2.83570 2.83706 Alpha virt. eigenvalues -- 2.84609 2.85506 2.86561 2.86982 2.87412 Alpha virt. eigenvalues -- 2.88411 2.88661 2.89193 2.89516 2.90387 Alpha virt. eigenvalues -- 2.91332 2.92121 2.92461 2.92937 2.94407 Alpha virt. eigenvalues -- 2.95182 2.96022 2.97197 2.98267 2.98782 Alpha virt. eigenvalues -- 3.00838 3.01764 3.02081 3.03102 3.04380 Alpha virt. eigenvalues -- 3.04979 3.06149 3.07118 3.08477 3.08970 Alpha virt. eigenvalues -- 3.09621 3.10084 3.10496 3.11076 3.11755 Alpha virt. eigenvalues -- 3.12440 3.13969 3.14301 3.14994 3.15790 Alpha virt. eigenvalues -- 3.16114 3.16380 3.17361 3.17765 3.18360 Alpha virt. eigenvalues -- 3.18789 3.19220 3.20335 3.21153 3.21311 Alpha virt. eigenvalues -- 3.22378 3.24121 3.24862 3.25584 3.26084 Alpha virt. eigenvalues -- 3.27322 3.27741 3.28645 3.29341 3.29921 Alpha virt. eigenvalues -- 3.30167 3.30901 3.31604 3.31875 3.32170 Alpha virt. eigenvalues -- 3.33294 3.33929 3.35323 3.36379 3.37182 Alpha virt. eigenvalues -- 3.37304 3.38046 3.39172 3.39698 3.40515 Alpha virt. eigenvalues -- 3.40630 3.40939 3.41879 3.42440 3.43163 Alpha virt. eigenvalues -- 3.43669 3.44022 3.44682 3.44839 3.45769 Alpha virt. eigenvalues -- 3.46824 3.47666 3.48063 3.48601 3.50238 Alpha virt. eigenvalues -- 3.50321 3.50752 3.51278 3.53040 3.53766 Alpha virt. eigenvalues -- 3.54303 3.54955 3.55814 3.56443 3.56982 Alpha virt. eigenvalues -- 3.57375 3.57735 3.57849 3.59122 3.60002 Alpha virt. eigenvalues -- 3.63051 3.63106 3.65609 3.67508 3.68892 Alpha virt. eigenvalues -- 3.69557 3.70233 3.72111 3.73414 3.74884 Alpha virt. eigenvalues -- 3.75230 3.76113 3.76617 3.81298 3.82865 Alpha virt. eigenvalues -- 3.85087 3.86285 3.87426 3.90433 3.90645 Alpha virt. eigenvalues -- 3.91882 3.93023 3.94483 3.95464 3.96921 Alpha virt. eigenvalues -- 3.98229 4.00673 4.03272 4.03899 4.04797 Alpha virt. eigenvalues -- 4.05321 4.06354 4.08211 4.09953 4.10439 Alpha virt. eigenvalues -- 4.12433 4.12665 4.13531 4.13792 4.15249 Alpha virt. eigenvalues -- 4.16027 4.16307 4.18099 4.18247 4.18575 Alpha virt. eigenvalues -- 4.18970 4.20337 4.21473 4.23676 4.24911 Alpha virt. eigenvalues -- 4.25567 4.25693 4.26075 4.28055 4.29851 Alpha virt. eigenvalues -- 4.31293 4.31707 4.33939 4.34530 4.35486 Alpha virt. eigenvalues -- 4.36376 4.39037 4.40454 4.52035 4.54878 Alpha virt. eigenvalues -- 4.55477 4.56754 4.58999 4.59374 4.61032 Alpha virt. eigenvalues -- 4.62029 4.62238 4.63303 4.64249 4.65795 Alpha virt. eigenvalues -- 4.67639 4.74098 4.80286 4.81848 4.82955 Alpha virt. eigenvalues -- 4.85035 4.85643 4.87284 4.89649 4.90441 Alpha virt. eigenvalues -- 5.11581 5.12112 5.12560 5.13971 5.21074 Alpha virt. eigenvalues -- 5.21810 5.24088 5.24525 5.25321 5.26083 Alpha virt. 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0.429734 5 C 0.001803 -0.003595 0.460980 -0.075753 4.943623 0.012623 6 C 0.021105 0.001985 -0.118307 0.429734 0.012623 5.074446 7 C -0.000958 -0.078607 0.001487 -0.018710 0.472355 0.459122 8 O -0.057550 -0.042896 -0.000480 0.009750 -0.000080 0.003107 9 Si -0.006665 0.000983 0.000030 -0.014505 0.000057 0.002500 10 H 0.345052 -0.006666 0.006026 -0.016150 -0.000447 0.000256 11 C 0.271397 -0.024196 0.000088 0.001341 -0.000399 -0.000049 12 C 0.231937 -0.029921 0.000072 0.012828 0.002148 -0.000585 13 C -0.001012 0.004049 0.000164 -0.015276 -0.000127 -0.000833 14 C -0.000544 0.003717 0.000056 0.006025 -0.000024 -0.005217 15 C -0.001430 0.001628 0.000383 -0.007250 -0.000242 0.001747 16 C 0.000061 -0.000316 -0.000019 -0.000949 0.000005 -0.002266 17 C 0.000418 -0.001520 -0.000022 -0.004515 -0.000002 -0.001979 18 C -0.000074 0.000228 0.000010 0.001590 0.000017 0.000854 19 H -0.000046 0.000181 -0.000001 0.000944 0.000002 0.000096 20 H 0.000283 -0.000172 -0.000017 0.001350 0.000003 0.000402 21 H 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-0.000048 -0.022018 0.006544 0.000000 -0.000110 -0.001526 36 H 0.000012 0.000000 -0.000015 -0.003874 -0.002819 0.000043 37 H 0.000000 0.000000 0.000000 -0.002817 0.000049 -0.005689 38 H -0.002155 -0.030143 0.419270 0.000000 0.000121 0.000002 39 O 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000865 40 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000049 41 H 0.000000 0.000035 -0.000002 0.000000 0.000000 -0.002951 31 32 33 34 35 36 1 P 0.007451 -0.001099 -0.000195 -0.039756 -0.020032 -0.000508 2 C -0.000225 0.000641 -0.000838 0.003371 0.003493 0.005656 3 C 0.000084 -0.000003 -0.000984 0.001354 -0.000403 -0.035511 4 C -0.000030 -0.000097 0.000017 -0.000362 0.000307 0.000139 5 C -0.000001 0.000002 -0.000006 0.000134 0.000082 0.413094 6 C -0.000002 -0.000001 -0.000010 -0.000055 -0.000027 0.005130 7 C 0.000000 0.000000 0.000022 -0.000038 -0.000019 -0.031893 8 O -0.000018 0.000514 0.000013 -0.000342 0.020260 0.000000 9 Si -0.000002 0.000080 0.000002 -0.000032 0.001493 0.000000 10 H -0.000042 0.000448 0.000003 0.001615 -0.005189 0.000000 11 C -0.034459 -0.043140 0.002429 0.409788 0.387294 0.000020 12 C 0.006344 0.001925 -0.047610 0.001902 0.001730 0.000118 13 C 0.000000 0.000003 0.000000 0.000023 0.000449 0.000000 14 C 0.000000 0.000000 0.000000 0.000005 -0.000042 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 -0.000027 -0.000001 16 C 0.000000 0.000000 0.000000 -0.000001 -0.000002 0.000000 17 C 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000001 -0.000007 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000035 0.001090 0.003585 -0.000110 -0.000179 -0.000001 25 H -0.000100 -0.000300 -0.002875 -0.000270 -0.000048 0.000012 26 C 0.417779 0.424263 -0.050702 -0.041926 -0.022018 0.000000 27 C -0.036416 -0.045117 0.436761 0.000458 0.006544 -0.000015 28 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.003874 29 H 0.000046 0.000010 0.001603 0.000449 -0.000110 -0.002819 30 H 0.000008 -0.000005 -0.000013 0.000297 -0.001526 0.000043 31 H 0.501677 -0.010994 -0.003572 -0.005052 -0.002974 0.000000 32 H -0.010994 0.492821 0.005271 0.004274 -0.002704 0.000000 33 H -0.003572 0.005271 0.497953 0.001153 -0.000114 -0.000005 34 H -0.005052 0.004274 0.001153 0.475770 -0.004773 0.000010 35 H -0.002974 -0.002704 -0.000114 -0.004773 0.437095 0.000001 36 H 0.000000 0.000000 -0.000005 0.000010 0.000001 0.490212 37 H 0.000000 0.000000 0.000000 0.000004 0.000005 -0.000204 38 H -0.002135 -0.003479 -0.011365 -0.000161 -0.000100 0.000000 39 O 0.000000 0.000000 0.000000 -0.000003 -0.000121 0.000000 40 H 0.000000 0.000001 0.000000 0.000002 0.000409 0.000000 41 H 0.000000 -0.000004 0.000000 -0.000003 0.000152 0.000000 37 38 39 40 41 1 P -0.000282 0.007593 -0.000673 0.000085 0.001785 2 C 0.007422 -0.000559 0.000275 0.000007 -0.000401 3 C -0.000511 0.000177 0.000001 0.000000 -0.000009 4 C -0.026345 0.000062 -0.000009 0.000035 0.001495 5 C 0.003540 0.000001 0.000000 0.000000 0.000001 6 C 0.392684 -0.000001 0.000027 -0.000005 0.000053 7 C -0.017874 0.000001 -0.000002 0.000000 -0.000001 8 O -0.000133 0.000003 -0.036381 -0.001835 -0.033696 9 Si 0.000198 -0.000001 0.433417 -0.024058 0.399251 10 H -0.000026 -0.000089 0.000257 -0.000062 -0.002705 11 C 0.000004 0.004608 0.000040 -0.000152 -0.000169 12 C 0.000007 -0.036527 -0.000001 0.000000 0.000031 13 C -0.001124 0.000000 -0.066063 0.006458 -0.071239 14 C 0.002353 0.000000 0.009034 -0.002018 0.006403 15 C -0.001201 0.000000 -0.001525 -0.000027 0.009977 16 C -0.002067 0.000000 -0.002581 -0.000166 -0.001688 17 C -0.001866 0.000000 -0.000217 0.000006 0.000312 18 C -0.000516 0.000000 0.000309 0.000014 0.000213 19 H 0.000149 0.000000 0.020066 -0.000576 0.001337 20 H 0.000035 0.000000 -0.000054 -0.000022 0.005549 21 H -0.000226 0.000000 -0.000107 -0.000003 0.000002 22 H -0.000013 0.000000 0.000001 0.000000 0.000032 23 H -0.000275 0.000000 0.000001 0.000000 -0.000001 24 H 0.000000 -0.004896 0.000000 0.000000 -0.000001 25 H 0.000000 -0.002155 0.000000 0.000000 0.000000 26 C 0.000000 -0.030143 -0.000001 0.000002 0.000035 27 C 0.000000 0.419270 0.000000 0.000000 -0.000002 28 H -0.002817 0.000000 0.000000 0.000000 0.000000 29 H 0.000049 0.000121 0.000000 0.000000 0.000000 30 H -0.005689 0.000002 -0.000865 -0.000049 -0.002951 31 H 0.000000 -0.002135 0.000000 0.000000 0.000000 32 H 0.000000 -0.003479 0.000000 0.000001 -0.000004 33 H 0.000000 -0.011365 0.000000 0.000000 0.000000 34 H 0.000004 -0.000161 -0.000003 0.000002 -0.000003 35 H 0.000005 -0.000100 -0.000121 0.000409 0.000152 36 H -0.000204 0.000000 0.000000 0.000000 0.000000 37 H 0.465508 0.000000 0.000020 0.000001 0.000013 38 H 0.000000 0.493866 0.000000 0.000000 0.000000 39 O 0.000020 0.000000 7.986102 0.296117 -0.030269 40 H 0.000001 0.000000 0.296117 0.402569 0.002144 41 H 0.000013 0.000000 -0.030269 0.002144 0.850544 Mulliken charges: 1 1 P 0.370849 2 C -0.040854 3 C -0.166678 4 C -0.054592 5 C -0.180639 6 C -0.182075 7 C -0.131663 8 O -0.759205 9 Si 0.589845 10 H 0.225069 11 C -0.364825 12 C -0.440201 13 C -0.140393 14 C -0.120069 15 C -0.183100 16 C -0.178926 17 C -0.156282 18 C -0.163505 19 H 0.151148 20 H 0.143650 21 H 0.144330 22 H 0.143577 23 H 0.147061 24 H 0.204148 25 H 0.208020 26 C -0.273499 27 C -0.269690 28 H 0.161287 29 H 0.178758 30 H 0.143703 31 H 0.162668 32 H 0.175602 33 H 0.169478 34 H 0.192276 35 H 0.201098 36 H 0.160400 37 H 0.189178 38 H 0.165909 39 O -0.606793 40 H 0.321125 41 H -0.136189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.595918 2 C -0.040854 3 C 0.012080 4 C 0.089110 5 C -0.020239 6 C 0.007103 7 C 0.029624 8 O -0.759205 9 Si 0.453656 11 C 0.028549 12 C -0.028033 13 C -0.140393 14 C 0.031079 15 C -0.039450 16 C -0.034596 17 C -0.012704 18 C -0.016444 26 C 0.064771 27 C 0.065697 39 O -0.285669 APT charges: 1 1 P 0.336342 2 C -0.372115 3 C -0.439913 4 C -0.313017 5 C -0.617187 6 C -0.470374 7 C -0.827265 8 O -1.339232 9 Si 0.385275 10 H 0.362102 11 C -0.711485 12 C -0.884538 13 C -0.437098 14 C -0.628118 15 C -0.220728 16 C -0.645364 17 C -0.749199 18 C -0.819050 19 H 0.330999 20 H 0.079646 21 H 0.987611 22 H 0.678539 23 H 1.160565 24 H 0.451249 25 H 0.431207 26 C -1.049376 27 C -1.031915 28 H 1.055508 29 H 0.292051 30 H 0.227730 31 H 0.632474 32 H 0.397020 33 H 0.354942 34 H 0.394951 35 H 0.418378 36 H 0.800913 37 H 0.837203 38 H 0.659047 39 O -0.284421 40 H 0.317459 41 H 0.249186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.698444 2 C -0.372115 3 C -0.147862 4 C -0.085287 5 C 0.183725 6 C 0.366829 7 C 0.228243 8 O -1.339232 9 Si 0.634462 11 C 0.101843 12 C -0.002082 13 C -0.437098 14 C -0.297119 15 C -0.141082 16 C 0.342247 17 C -0.070660 18 C 0.341515 26 C -0.019882 27 C -0.017926 39 O 0.033038 Electronic spatial extent (au): = 10453.7146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.3548 Y= -3.4299 Z= 1.1363 Tot= 12.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.9383 YY= -131.9538 ZZ= -119.3536 XY= 10.4164 XZ= -6.8703 YZ= 2.6737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5231 YY= 11.4615 ZZ= 24.0616 XY= 10.4164 XZ= -6.8703 YZ= 2.6737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1081.4147 YYY= -149.9312 ZZZ= -381.0872 XYY= 271.1599 XXY= -118.8452 XXZ= -123.1773 XZZ= 252.3268 YZZ= -60.4823 YYZ= -158.3959 XYZ= -13.6514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10505.4345 YYYY= -1385.6146 ZZZZ= -3937.6946 XXXY= 1515.7085 XXXZ= 1318.8093 YYYX= 1139.2102 YYYZ= -476.7036 ZZZX= 1276.3628 ZZZY= -520.4431 XXYY= -1776.1415 XXZZ= -2085.9421 YYZZ= -975.4988 XXYZ= -179.7606 YYXZ= 464.7082 ZZXY= 360.1516 N-N= 1.803118028906D+03 E-N=-6.907445948618D+03 KE= 1.398734561731D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 281.829 -0.811 259.913 -17.916 5.006 323.769 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 27 18:51:40 2018, MaxMem= 3087007744 cpu: 18.7 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88773. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 373 Leave Link 701 at Tue Feb 27 18:53:46 2018, MaxMem= 3087007744 cpu: 1519.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 18:53:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 19:42:10 2018, MaxMem= 3087007744 cpu: 34808.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.86074621D+00-1.34944010D+00 4.47052517D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003745 0.000003675 0.000002064 2 6 -0.000000459 -0.000005802 -0.000005965 3 6 0.000004069 0.000020145 0.000005729 4 6 0.000004736 -0.000001863 0.000002950 5 6 0.000003826 0.000008414 -0.000005743 6 6 0.000018540 -0.000004776 0.000008508 7 6 0.000001217 0.000000204 -0.000000958 8 8 -0.000008592 -0.000007640 0.000049210 9 14 -0.000000637 -0.000007839 -0.000029186 10 1 0.000002745 0.000005949 -0.000021707 11 6 0.000004457 0.000003397 -0.000008233 12 6 0.000001428 0.000001674 -0.000005650 13 6 -0.000023026 -0.000001102 -0.000003501 14 6 0.000012680 -0.000005788 0.000007893 15 6 -0.000014002 -0.000001847 -0.000003674 16 6 -0.000010323 -0.000007836 0.000002346 17 6 -0.000005636 -0.000001178 -0.000003977 18 6 0.000016190 -0.000003692 -0.000003142 19 1 0.000000882 -0.000007257 0.000004249 20 1 -0.000002539 -0.000002135 -0.000001897 21 1 0.000004866 -0.000001290 0.000005362 22 1 -0.000006259 -0.000000178 -0.000003556 23 1 -0.000000359 -0.000000768 0.000002692 24 1 -0.000002234 0.000000879 -0.000000073 25 1 -0.000004548 0.000003107 -0.000002636 26 6 -0.000004667 -0.000004267 0.000006001 27 6 -0.000000905 0.000005347 -0.000018928 28 1 0.000004289 0.000007540 -0.000000513 29 1 0.000002681 0.000000989 -0.000006564 30 1 0.000005267 -0.000002582 0.000005155 31 1 0.000001762 0.000002338 -0.000003941 32 1 0.000000524 0.000000598 0.000001961 33 1 0.000000572 0.000002994 0.000006043 34 1 0.000005748 0.000002420 0.000003637 35 1 -0.000003334 -0.000003044 0.000005913 36 1 0.000007056 0.000006196 0.000001180 37 1 -0.000014585 0.000010521 0.000002883 38 1 0.000000692 -0.000000374 -0.000000361 39 8 -0.000003894 -0.000015323 0.000017075 40 1 -0.000000781 0.000002926 -0.000011884 41 1 -0.000001190 -0.000002731 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049210 RMS 0.000008549 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 19:42:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Current Structure is TS -> form Hessian eigenvectors. Diagonalizing Hessian. Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1165 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. Point Number 1 in FORWARD path direction. Using LQA Reaction Path Following. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 19:42:10 2018, MaxMem= 3087007744 cpu: 0.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.934838 -0.257162 -1.199649 2 6 0 1.795135 -0.377255 0.583069 3 6 0 2.870519 -0.792949 1.367388 4 6 0 0.569839 -0.067992 1.169520 5 6 0 2.715999 -0.896283 2.740177 6 6 0 0.425672 -0.171875 2.545749 7 6 0 1.494728 -0.584980 3.327734 8 8 0 -0.748827 0.119700 -1.738527 9 14 0 -2.260365 0.550985 -1.580370 10 1 0 0.884772 0.585649 -1.665141 11 6 0 1.760768 -1.864441 -2.034283 12 6 0 3.656703 0.065705 -1.717405 13 6 0 -2.716559 1.041944 0.189183 14 6 0 -3.365585 0.164775 1.061547 15 6 0 -2.332945 2.287329 0.695171 16 6 0 -3.617437 0.512306 2.384348 17 6 0 -2.576312 2.644785 2.015178 18 6 0 -3.221004 1.753742 2.864555 19 1 0 -3.685534 -0.803021 0.691231 20 1 0 -1.832216 2.997161 0.042433 21 1 0 -4.127765 -0.182788 3.040614 22 1 0 -2.269769 3.617312 2.381382 23 1 0 -3.419218 2.028897 3.893357 24 1 0 3.624509 0.817452 -2.508179 25 1 0 4.259460 0.465341 -0.903961 26 6 0 2.959511 -1.927529 -2.990052 27 6 0 4.146508 -1.283350 -2.268926 28 1 0 1.380385 -0.664892 4.401284 29 1 0 3.825995 -1.033890 0.915459 30 1 0 -0.257686 0.238368 0.542184 31 1 0 3.171226 -2.954985 -3.283850 32 1 0 2.734930 -1.363853 -3.898576 33 1 0 4.463076 -1.926900 -1.443887 34 1 0 1.808708 -2.651232 -1.279609 35 1 0 0.783035 -1.893458 -2.511165 36 1 0 3.548018 -1.217542 3.352948 37 1 0 -0.528173 0.073863 2.995974 38 1 0 5.003624 -1.146991 -2.927475 39 8 0 -3.339049 -0.668958 -1.936490 40 1 0 -2.938231 -1.386359 -2.431923 41 1 0 -2.629488 1.727020 -2.421804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.792212 0.000000 3 C 2.784286 1.394421 0.000000 4 C 2.740797 1.393168 2.420298 0.000000 5 C 4.067053 2.402185 1.385317 2.785504 0.000000 6 C 4.038918 2.402024 2.784160 1.387654 2.410014 7 C 4.560522 2.768859 2.403957 2.404285 1.390552 8 O 2.763054 3.479729 4.855852 3.198569 5.752914 9 Si 4.289263 4.689262 6.068065 3.994381 6.747289 10 H 1.424658 2.609673 3.878138 2.926043 4.995632 11 C 1.819412 3.010554 3.735106 3.861333 4.964400 12 C 1.826782 2.992295 3.297169 4.228586 4.656220 13 C 5.025139 4.746015 5.997537 3.604640 6.306899 14 C 5.778020 5.211119 6.316626 3.943780 6.397601 15 C 5.317776 4.914632 6.084079 3.768115 6.309458 16 C 6.653185 5.773375 6.695631 4.398390 6.497934 17 C 6.253550 5.503927 6.473455 4.239406 6.408849 18 C 6.866163 5.908297 6.770067 4.534573 6.502777 19 H 5.954995 5.498246 6.590837 4.344793 6.722090 20 H 5.130700 4.983638 6.183540 4.054055 6.566810 21 H 7.398683 6.415456 7.221354 5.057831 6.887411 22 H 6.746410 5.976113 6.848441 4.807644 6.734920 23 H 7.735030 6.628502 7.341943 5.265815 6.894011 24 H 2.392078 3.785466 4.264026 4.862149 5.595312 25 H 2.452205 2.999020 2.944737 4.265802 4.185216 26 C 2.654359 4.065257 4.503607 5.144944 5.827374 27 C 2.662311 3.805764 3.884768 5.108088 5.223723 28 H 5.643059 3.851430 3.382516 3.384904 2.143987 29 H 2.941678 2.160103 1.084078 3.405885 2.140238 30 H 2.843711 2.143534 3.395622 1.082684 3.867998 31 H 3.626403 4.846791 5.137980 5.910537 6.382349 32 H 3.024751 4.684200 5.298556 5.661490 6.655224 33 H 3.039682 3.691594 3.424230 5.044079 4.649822 34 H 2.398723 2.939511 3.404006 3.769106 4.479029 35 H 2.392527 3.591309 4.540032 4.114027 5.683951 36 H 4.924512 3.383920 2.140498 3.867606 1.082105 37 H 4.876398 3.379849 3.867139 2.135811 3.395772 38 H 3.632441 4.817760 4.808465 6.132540 6.117055 39 O 5.341010 5.726527 7.034893 5.028704 7.654181 40 H 5.151735 5.702036 6.966238 5.197599 7.678613 41 H 5.124813 5.747566 7.138508 5.133748 7.880482 6 7 8 9 10 6 C 0.000000 7 C 1.387457 0.000000 8 O 4.451908 5.585438 0.000000 9 Si 4.976161 6.283361 1.579801 0.000000 10 H 4.303046 5.164418 1.700335 3.146470 0.000000 11 C 5.062011 5.518970 3.212842 4.712731 2.628037 12 C 5.354483 5.527292 4.405911 5.938516 2.820758 13 C 4.111007 5.498393 2.904922 1.892213 4.076311 14 C 4.085317 5.414830 3.832737 2.889705 5.067297 15 C 4.133072 5.461833 3.623663 2.863258 4.338258 16 C 4.103764 5.313026 5.037972 4.190719 6.055875 17 C 4.150541 5.359809 4.879145 4.172743 5.455629 18 C 4.136168 5.284155 5.474497 4.703914 6.224145 19 H 4.554075 5.816684 3.921656 3.004098 5.326217 20 H 4.626818 5.890119 3.553215 2.966577 4.014128 21 H 4.580261 5.644167 5.860794 5.037766 6.918103 22 H 4.652994 5.720688 5.614286 5.009783 5.959568 23 H 4.630618 5.594564 6.518753 5.786955 7.176642 24 H 6.062468 6.368726 4.495029 5.963521 2.875866 25 H 5.196582 5.162766 5.089096 6.555378 3.461559 26 C 6.336225 6.622873 4.416925 5.947885 3.517953 27 C 6.185555 6.232355 5.119977 6.699770 3.807444 28 H 2.144191 1.082575 6.545716 7.107292 6.213774 29 H 3.868218 3.384582 5.413262 6.766444 4.234760 30 H 2.156282 3.392367 2.336010 2.934908 2.509601 31 H 7.019116 7.220845 5.216179 6.685496 4.514884 32 H 6.948583 7.373215 4.359278 5.830408 3.494550 33 H 5.941207 5.777561 5.607077 7.166813 4.377913 34 H 4.763755 5.059208 3.798638 5.186714 3.388169 35 H 5.353871 6.025891 2.645066 4.012975 2.621465 36 H 3.390285 2.148667 6.795161 7.823211 5.960335 37 H 1.083010 2.153199 4.739862 4.916407 4.897380 38 H 7.201713 7.194154 6.009059 7.580459 4.643325 39 O 5.874579 7.147343 2.714852 1.666925 4.414559 40 H 6.129276 7.312112 2.746361 2.222149 4.369453 41 H 6.133220 7.443903 2.566560 1.492422 3.771643 11 12 13 14 15 11 C 0.000000 12 C 2.724049 0.000000 13 C 5.782503 6.723585 0.000000 14 C 6.323083 7.552809 1.397025 0.000000 15 C 6.437826 6.828764 1.397916 2.388684 0.000000 16 C 7.355156 8.362831 2.431223 1.390687 2.766576 17 C 7.452618 7.709365 2.433727 2.771789 1.389036 18 C 7.868159 8.434849 2.814025 2.407605 2.404078 19 H 6.182010 7.775902 2.143562 1.084495 3.373392 20 H 6.391984 6.466738 2.150924 3.378199 1.086582 21 H 7.953449 9.126797 3.409124 2.149051 3.850189 22 H 8.111285 8.033494 3.411433 3.855229 2.148523 23 H 8.782212 9.241397 3.897269 3.390719 3.387501 24 H 3.300100 1.091551 6.894585 7.875935 6.921939 25 H 3.598468 1.088447 7.084651 7.880030 7.024006 26 C 1.534425 2.465499 7.151439 7.797437 7.704283 27 C 2.466674 1.537541 7.651861 8.343899 7.969876 28 H 6.557448 6.569151 6.118826 5.862288 6.019941 29 H 3.695397 2.858277 6.902288 7.292253 7.000825 30 H 3.890263 4.523052 2.610823 3.151855 2.920332 31 H 2.177176 3.437150 7.918549 8.446613 8.579648 32 H 2.162213 2.766009 7.226090 8.009732 7.753515 33 H 2.766756 2.166916 7.939025 8.481759 8.277753 34 H 1.091270 3.314890 6.022868 6.339102 6.741100 35 H 1.088218 3.567399 5.306188 5.849072 6.121185 36 H 5.712705 5.231349 7.372897 7.413449 7.343951 37 H 5.856600 6.303110 3.688400 3.435285 3.667468 38 H 3.439279 2.179242 8.608497 9.363583 8.873745 39 O 5.238977 7.037632 2.798779 3.111919 4.083812 40 H 4.739965 6.790594 3.579942 3.846164 4.862208 41 H 5.685342 6.540056 2.700771 3.887954 3.180789 16 17 18 19 20 16 C 0.000000 17 C 2.401603 0.000000 18 C 1.388857 1.389614 0.000000 19 H 2.145080 3.856238 3.387649 0.000000 20 H 3.853062 2.137656 3.382188 4.277512 0.000000 21 H 1.083639 3.384330 2.145544 2.469789 4.936670 22 H 3.384860 1.083458 2.147369 4.939670 2.459009 23 H 2.148592 2.148805 1.083251 4.283024 4.276181 24 H 8.745040 7.889872 8.752369 8.142413 6.405669 25 H 8.535847 7.745910 8.474611 8.202213 6.664405 26 C 8.837036 8.752355 9.275071 7.679387 7.510605 27 C 9.228010 8.887075 9.479282 8.386544 7.707807 28 H 5.516525 5.683566 5.420712 6.280694 6.536897 29 H 7.742934 7.465358 7.824964 7.518420 7.001921 30 H 3.841424 3.651928 4.058450 3.585644 3.215561 31 H 9.499290 9.616201 10.041693 8.212635 8.457342 32 H 9.129495 8.902301 9.535853 7.912219 7.443710 33 H 9.268215 9.078459 9.547507 8.498334 8.129344 34 H 7.271561 7.624423 7.866124 6.122646 6.848976 35 H 7.008417 7.236619 7.631040 5.604686 6.105617 36 H 7.434669 7.363058 7.408557 7.718863 7.594087 37 H 3.179602 3.430230 3.176572 4.006208 4.355412 38 H 10.261161 9.811361 10.469306 9.418854 8.527781 39 O 4.488043 5.213285 5.378982 2.653854 4.430249 40 H 5.221371 6.013136 6.163836 3.263867 5.153732 41 H 5.054767 4.531217 5.319417 4.148171 2.884677 21 22 23 24 25 21 H 0.000000 22 H 4.281062 0.000000 23 H 2.474017 2.475956 0.000000 24 H 9.585788 8.154111 9.594860 0.000000 25 H 9.291139 7.959851 9.188093 1.760870 0.000000 26 C 9.467974 9.324319 10.184439 2.865195 3.430374 27 C 9.892726 9.317212 10.304606 2.177865 2.221217 28 H 5.694169 5.978369 5.527267 7.414453 6.141019 29 H 8.276650 7.806468 8.410805 3.897354 2.397055 30 H 4.625692 4.341472 4.942837 4.971065 4.748417 31 H 10.047845 10.241795 10.944648 3.877939 4.306594 32 H 9.830760 9.449703 10.492783 2.735443 3.825946 33 H 9.846584 9.523769 10.308495 3.060618 2.460853 34 H 7.745918 8.326552 8.717476 4.103448 3.982502 35 H 7.606879 7.976542 8.605911 3.927214 4.498062 36 H 7.751510 7.626689 7.705439 6.204826 4.632441 37 H 3.609006 3.995861 3.603553 6.934940 6.187421 38 H 10.951257 10.187482 11.293993 2.436556 2.692212 39 O 5.062608 6.177337 6.424326 7.143345 7.751780 40 H 5.728196 6.975060 7.204477 6.923305 7.587504 41 H 5.977475 5.174282 6.371504 6.320384 7.166121 26 27 28 29 30 26 C 0.000000 27 C 1.530997 0.000000 28 H 7.662880 7.247456 0.000000 29 H 4.099074 3.210182 4.274124 0.000000 30 H 5.245775 5.441956 4.288568 4.293533 0.000000 31 H 1.089407 2.185317 8.216624 4.664067 6.049254 32 H 1.092511 2.157496 8.438661 4.947144 5.589563 33 H 2.156696 1.093189 6.727679 2.601895 5.560437 34 H 2.184882 2.883601 6.033370 3.391691 3.992331 35 H 2.228798 3.426931 7.046144 4.662640 3.866617 36 H 6.409686 5.654024 2.470437 2.460152 4.950097 37 H 7.211243 7.170344 2.482589 4.951205 2.474129 38 H 2.188962 1.089463 8.189687 4.020914 6.452839 39 O 6.508905 7.518081 7.901927 7.720404 4.057322 40 H 5.948759 7.087362 8.115643 7.555392 4.320922 41 H 6.701906 7.416186 8.267699 7.773880 4.077591 31 32 33 34 35 31 H 0.000000 32 H 1.760665 0.000000 33 H 2.472104 3.054342 0.000000 34 H 2.442479 3.061734 2.756322 0.000000 35 H 2.725314 2.452607 3.831827 1.772839 0.000000 36 H 6.870791 7.298432 4.934587 5.151820 6.518421 37 H 7.892760 7.762067 6.973377 5.582810 5.993180 38 H 2.598755 2.477304 1.761103 3.896882 4.306262 39 O 7.030290 6.420738 7.918222 5.555205 4.338344 40 H 6.364891 5.859721 7.486504 5.045905 3.756495 41 H 7.504171 6.364852 8.038154 6.338082 4.976059 36 37 38 39 40 36 H 0.000000 37 H 4.290745 0.000000 38 H 6.447285 8.196250 0.000000 39 O 8.701195 5.725558 8.414913 0.000000 40 H 8.692793 6.115774 7.960900 0.959569 0.000000 41 H 8.954316 6.041587 8.171905 2.545529 3.128666 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4008205 0.1943582 0.1456292 Leave Link 202 at Tue Feb 27 19:42:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1803.1003567713 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028534525 Hartrees. Nuclear repulsion after empirical dispersion term = 1803.0975033188 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3437 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 382.708 Ang**2 GePol: Cavity volume = 480.969 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0144302119 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1803.0830731069 Hartrees. Leave Link 301 at Tue Feb 27 19:42:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88776. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.63D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 19:42:13 2018, MaxMem= 3087007744 cpu: 30.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 19:42:14 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 3.720574 -0.660054 -2.050777 Rot= 1.000000 0.000021 -0.000010 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18253689780 Leave Link 401 at Tue Feb 27 19:42:21 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35438907. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 7.93D-15 for 3324 2879. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2827. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 1626 1583. E= -1403.67652509643 DIIS: error= 3.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67652509643 IErMin= 1 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=3.57D-03 OVMax= 6.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.88D-05 CP: 1.00D+00 E= -1403.67681090377 Delta-E= -0.000285807340 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67681090377 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.369D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.368D-01 0.104D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.23D-03 DE=-2.86D-04 OVMax= 2.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.18D+00 E= -1403.67682541129 Delta-E= -0.000014507524 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67682541129 IErMin= 3 ErrMin= 8.10D-05 ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.549D+00 0.521D+00 Coeff: -0.696D-01 0.549D+00 0.521D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.10D-03 DE=-1.45D-05 OVMax= 9.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.26D-06 CP: 1.00D+00 1.22D+00 8.43D-01 E= -1403.67683419870 Delta-E= -0.000008787405 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67683419870 IErMin= 4 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.164D-01 0.208D+00 0.797D+00 Coeff: -0.210D-01 0.164D-01 0.208D+00 0.797D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.37D-04 DE=-8.79D-06 OVMax= 4.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.24D+00 9.47D-01 9.39D-01 E= -1403.67683520383 Delta-E= -0.000001005133 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67683520383 IErMin= 5 ErrMin= 6.01D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-08 BMatP= 9.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.583D-01-0.151D-02 0.247D+00 0.811D+00 Coeff: 0.128D-02-0.583D-01-0.151D-02 0.247D+00 0.811D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.28D-04 DE=-1.01D-06 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.25D+00 9.73D-01 1.07D+00 1.01D+00 E= -1403.67683531339 Delta-E= -0.000000109559 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67683531339 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 9.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.233D-01-0.209D-01 0.165D-01 0.321D+00 0.704D+00 Coeff: 0.230D-02-0.233D-01-0.209D-01 0.165D-01 0.321D+00 0.704D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=3.30D-05 DE=-1.10D-07 OVMax= 3.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.25D+00 9.79D-01 1.10D+00 1.09D+00 CP: 1.03D+00 E= -1403.67683532665 Delta-E= -0.000000013255 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67683532665 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.214D-02-0.773D-02-0.217D-01 0.369D-01 0.264D+00 Coeff-Com: 0.731D+00 Coeff: 0.657D-03-0.214D-02-0.773D-02-0.217D-01 0.369D-01 0.264D+00 Coeff: 0.731D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=7.31D-06 DE=-1.33D-08 OVMax= 1.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-08 CP: 1.00D+00 1.25D+00 9.80D-01 1.10D+00 1.11D+00 CP: 1.12D+00 9.64D-01 E= -1403.67683532799 Delta-E= -0.000000001346 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67683532799 IErMin= 8 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-05 0.207D-02-0.980D-03-0.127D-01-0.223D-01 0.320D-01 Coeff-Com: 0.317D+00 0.685D+00 Coeff: 0.410D-05 0.207D-02-0.980D-03-0.127D-01-0.223D-01 0.320D-01 Coeff: 0.317D+00 0.685D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=3.19D-06 DE=-1.35D-09 OVMax= 5.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.25D+00 9.81D-01 1.10D+00 1.12D+00 CP: 1.14D+00 1.09D+00 1.16D+00 E= -1403.67683532825 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67683532825 IErMin= 9 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-04 0.128D-02 0.731D-03-0.268D-02-0.159D-01-0.262D-01 Coeff-Com: 0.297D-01 0.295D+00 0.718D+00 Coeff: -0.950D-04 0.128D-02 0.731D-03-0.268D-02-0.159D-01-0.262D-01 Coeff: 0.297D-01 0.295D+00 0.718D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.14D-06 DE=-2.54D-10 OVMax= 1.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.08D-09 CP: 1.00D+00 1.25D+00 9.81D-01 1.10D+00 1.12D+00 CP: 1.15D+00 1.12D+00 1.27D+00 1.06D+00 E= -1403.67683532829 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67683532829 IErMin=10 ErrMin= 4.01D-08 ErrMax= 4.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.321D-03 0.349D-03-0.275D-04-0.421D-02-0.119D-01 Coeff-Com: -0.134D-01 0.562D-01 0.264D+00 0.708D+00 Coeff: -0.357D-04 0.321D-03 0.349D-03-0.275D-04-0.421D-02-0.119D-01 Coeff: -0.134D-01 0.562D-01 0.264D+00 0.708D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.71D-07 DE=-4.32D-11 OVMax= 4.70D-07 Error on total polarization charges = 0.00954 SCF Done: E(RM062X) = -1403.67683533 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0035 KE= 1.398735847313D+03 PE=-6.907385349053D+03 EE= 2.301889593305D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.06 (included in total energy above) Leave Link 502 at Tue Feb 27 19:59:38 2018, MaxMem= 3087007744 cpu: 12340.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 19:59:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53625712D+02 Leave Link 801 at Tue Feb 27 19:59:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 19:59:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 19:59:38 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 19:59:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 19:59:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88776. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 19:59:59 2018, MaxMem= 3087007744 cpu: 238.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 19:59:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 20:03:56 2018, MaxMem= 3087007744 cpu: 2847.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.77135807D+00-1.32929842D+00 4.38746996D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000482283 -0.000043479 -0.000136662 2 6 0.000135824 -0.000164772 0.000026745 3 6 0.000057572 -0.000041275 0.000107603 4 6 0.000128857 -0.000063169 0.000032414 5 6 0.000035988 0.000009974 0.000085315 6 6 0.000054104 -0.000019958 0.000024999 7 6 0.000017852 -0.000002190 0.000053646 8 8 0.000237389 0.000422798 -0.000251397 9 14 -0.000228269 0.000336838 -0.000013420 10 1 -0.000546079 -0.000224031 -0.000006156 11 6 0.000260385 -0.000353183 0.000217727 12 6 -0.000137449 0.000124389 -0.000139864 13 6 0.000027668 -0.000012340 0.000001473 14 6 0.000027970 -0.000018778 -0.000008763 15 6 0.000008061 0.000002320 -0.000011648 16 6 -0.000011402 -0.000009190 -0.000018433 17 6 -0.000007066 -0.000001766 -0.000012987 18 6 0.000012698 -0.000007817 -0.000024512 19 1 0.000003492 -0.000008478 0.000004955 20 1 0.000000322 -0.000001128 0.000000036 21 1 0.000005312 -0.000001519 0.000002017 22 1 -0.000006254 -0.000001176 -0.000005208 23 1 -0.000000603 -0.000001619 0.000000654 24 1 -0.000011190 0.000010471 -0.000009147 25 1 -0.000023285 0.000018483 -0.000008080 26 6 0.000080085 -0.000048311 0.000035520 27 6 -0.000002580 0.000165991 -0.000032745 28 1 0.000003182 0.000009130 0.000003649 29 1 0.000005978 -0.000006989 0.000001165 30 1 0.000016751 -0.000001845 0.000023204 31 1 0.000024373 0.000004994 -0.000012968 32 1 -0.000008292 0.000000174 0.000011324 33 1 0.000000260 0.000023396 0.000011581 34 1 0.000045189 -0.000040256 0.000005820 35 1 0.000021082 -0.000056975 0.000019968 36 1 0.000008239 0.000008139 0.000013250 37 1 -0.000011380 0.000010679 0.000002904 38 1 0.000003269 0.000009499 -0.000002491 39 8 0.000260439 -0.000026873 0.000043429 40 1 -0.000012065 0.000007232 -0.000034743 41 1 0.000005854 -0.000007390 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546079 RMS 0.000113590 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 20:03:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 300 Point Number: 1 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.934838 -0.257162 -1.199649 2 6 1.795135 -0.377255 0.583069 3 6 2.870519 -0.792949 1.367388 4 6 0.569839 -0.067992 1.169520 5 6 2.715999 -0.896283 2.740177 6 6 0.425672 -0.171875 2.545749 7 6 1.494728 -0.584980 3.327734 8 8 -0.748827 0.119700 -1.738527 9 14 -2.260365 0.550985 -1.580370 10 1 0.884772 0.585649 -1.665141 11 6 1.760768 -1.864441 -2.034283 12 6 3.656703 0.065705 -1.717405 13 6 -2.716559 1.041944 0.189183 14 6 -3.365585 0.164775 1.061547 15 6 -2.332945 2.287329 0.695171 16 6 -3.617437 0.512306 2.384348 17 6 -2.576312 2.644785 2.015178 18 6 -3.221004 1.753742 2.864555 19 1 -3.685534 -0.803021 0.691231 20 1 -1.832216 2.997161 0.042433 21 1 -4.127765 -0.182788 3.040614 22 1 -2.269769 3.617312 2.381382 23 1 -3.419218 2.028897 3.893357 24 1 3.624509 0.817452 -2.508179 25 1 4.259460 0.465341 -0.903961 26 6 2.959511 -1.927529 -2.990052 27 6 4.146508 -1.283350 -2.268926 28 1 1.380385 -0.664892 4.401284 29 1 3.825995 -1.033890 0.915459 30 1 -0.257686 0.238368 0.542184 31 1 3.171226 -2.954985 -3.283850 32 1 2.734930 -1.363853 -3.898576 33 1 4.463076 -1.926900 -1.443887 34 1 1.808708 -2.651232 -1.279609 35 1 0.783035 -1.893458 -2.511165 36 1 3.548018 -1.217542 3.352948 37 1 -0.528173 0.073863 2.995974 38 1 5.003624 -1.146991 -2.927475 39 8 -3.339049 -0.668958 -1.936490 40 1 -2.938231 -1.386359 -2.431923 41 1 -2.629488 1.727020 -2.421804 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11648 NET REACTION COORDINATE UP TO THIS POINT = 0.11648 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. Point Number 2 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 20:03:57 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.933003 -0.257134 -1.200209 2 6 0 1.796188 -0.378550 0.583241 3 6 0 2.871035 -0.793400 1.368194 4 6 0 0.570915 -0.068515 1.169819 5 6 0 2.716296 -0.896210 2.740948 6 6 0 0.426017 -0.172015 2.545942 7 6 0 1.494893 -0.584984 3.328220 8 8 0 -0.747693 0.122462 -1.740154 9 14 0 -2.260924 0.552088 -1.580359 10 1 0 0.840133 0.555868 -1.660490 11 6 0 1.763007 -1.867388 -2.032347 12 6 0 3.655440 0.067089 -1.718646 13 6 0 -2.716258 1.041839 0.189206 14 6 0 -3.365418 0.164617 1.061451 15 6 0 -2.332859 2.287345 0.695073 16 6 0 -3.617421 0.512256 2.384195 17 6 0 -2.576365 2.644777 2.015048 18 6 0 -3.220992 1.753688 2.864382 19 1 0 -3.685157 -0.803326 0.691371 20 1 0 -1.832135 2.997230 0.042424 21 1 0 -4.127560 -0.182918 3.040495 22 1 0 -2.269945 3.617338 2.381172 23 1 0 -3.419173 2.028787 3.893200 24 1 0 3.624631 0.818707 -2.509510 25 1 0 4.256855 0.466817 -0.904214 26 6 0 2.960186 -1.927910 -2.989841 27 6 0 4.146405 -1.282262 -2.269080 28 1 0 1.380463 -0.664473 4.401786 29 1 0 3.826518 -1.034513 0.916323 30 1 0 -0.256810 0.238403 0.543319 31 1 0 3.173569 -2.954684 -3.284945 32 1 0 2.734033 -1.363680 -3.897684 33 1 0 4.463096 -1.924932 -1.443393 34 1 0 1.812839 -2.655551 -1.279368 35 1 0 0.785353 -1.898233 -2.509339 36 1 0 3.548276 -1.216976 3.354067 37 1 0 -0.527876 0.074110 2.995917 38 1 0 5.003719 -1.145556 -2.927398 39 8 0 -3.337452 -0.669073 -1.936274 40 1 0 -2.939168 -1.385770 -2.434779 41 1 0 -2.629285 1.727296 -2.422328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.792806 0.000000 3 C 2.786428 1.394112 0.000000 4 C 2.740053 1.393373 2.419786 0.000000 5 C 4.068744 2.402138 1.385267 2.784992 0.000000 6 C 4.038798 2.402544 2.784119 1.387595 2.409950 7 C 4.561369 2.769170 2.403935 2.403990 1.390530 8 O 2.760754 3.481451 4.857553 3.200491 5.754753 9 Si 4.288167 4.691205 6.069704 3.995991 6.748627 10 H 1.437774 2.611802 3.888189 2.910839 5.000117 11 C 1.820514 3.009824 3.734281 3.861463 4.963495 12 C 1.827755 2.992340 3.299139 4.227992 4.658102 13 C 5.023288 4.747097 5.997995 3.605550 6.307143 14 C 5.776352 5.212091 6.317059 3.944720 6.397914 15 C 5.316394 4.916150 6.084784 3.769266 6.309880 16 C 6.651850 5.774438 6.696047 4.399336 6.498231 17 C 6.252468 5.505433 6.474075 4.240488 6.409195 18 C 6.864981 5.909496 6.770453 4.535474 6.502967 19 H 5.953160 5.498842 6.591042 4.345458 6.722201 20 H 5.129453 4.985289 6.184364 4.055178 6.567278 21 H 7.397262 6.416163 7.221468 5.058476 6.887443 22 H 6.745561 5.977718 6.849117 4.808677 6.735292 23 H 7.733953 6.629562 7.342146 5.266525 6.894003 24 H 2.394434 3.787049 4.266543 4.863107 5.597617 25 H 2.451940 2.997007 2.944908 4.263138 4.185495 26 C 2.655067 4.064766 4.504169 5.144778 5.828021 27 C 2.663179 3.804727 3.885270 5.107185 5.224426 28 H 5.643897 3.851735 3.382470 3.384692 2.143953 29 H 2.944388 2.159507 1.084099 3.405343 2.140322 30 H 2.842661 2.144067 3.395357 1.082511 3.867334 31 H 3.627934 4.847320 5.139492 5.911743 6.384183 32 H 3.023651 4.682811 5.298440 5.660046 6.655094 33 H 3.040076 3.689301 3.423456 5.042246 4.649547 34 H 2.402729 2.941822 3.405432 3.772751 4.480452 35 H 2.392515 3.590999 4.539382 4.114615 5.683142 36 H 4.926645 3.383822 2.140506 3.867115 1.082127 37 H 4.875768 3.380411 3.867124 2.135958 3.395759 38 H 3.633425 4.816756 4.808791 6.131636 6.117567 39 O 5.337525 5.725959 7.034221 5.028301 7.653486 40 H 5.151314 5.704957 6.969359 5.200863 7.681932 41 H 5.123086 5.749160 7.139712 5.135148 7.881461 6 7 8 9 10 6 C 0.000000 7 C 1.387443 0.000000 8 O 4.453642 5.587314 0.000000 9 Si 4.976980 6.284365 1.581133 0.000000 10 H 4.288983 5.159213 1.647840 3.102095 0.000000 11 C 5.061873 5.518344 3.216907 4.717010 2.619569 12 C 5.354722 5.528473 4.403533 5.937820 2.858013 13 C 4.111147 5.498522 2.905673 1.891704 4.038002 14 C 4.085587 5.415050 3.834482 2.889499 5.024809 15 C 4.133469 5.462181 3.623507 2.862496 4.314461 16 C 4.104118 5.313273 5.039597 4.190389 6.019233 17 C 4.150959 5.360123 4.879309 4.172025 5.435585 18 C 4.136474 5.284327 5.475387 4.703328 6.196933 19 H 4.554090 5.816662 3.924040 3.004387 5.277964 20 H 4.627199 5.890487 3.552168 2.965806 4.000148 21 H 4.580368 5.644149 5.862709 5.037544 6.879174 22 H 4.653446 5.721051 5.613977 5.008948 5.948127 23 H 4.630780 5.594556 6.519629 5.786365 7.152248 24 H 6.063848 6.370653 4.493760 5.964408 2.922901 25 H 5.194901 5.162191 5.085555 6.553311 3.500553 26 C 6.336408 6.623324 4.417477 5.949540 3.525755 27 C 6.185335 6.232694 5.119101 6.700227 3.831518 28 H 2.144211 1.082570 6.547651 7.108149 6.207446 29 H 3.868199 3.384641 5.414689 6.768137 4.252972 30 H 2.155271 3.391475 2.338516 2.936814 2.482104 31 H 7.020792 7.222699 5.218381 6.688556 4.517494 32 H 6.947468 7.372619 4.357289 5.830074 3.503792 33 H 5.940161 5.777022 5.606444 7.167066 4.396290 34 H 4.766992 5.061442 3.806048 5.193755 3.377073 35 H 5.353953 6.025376 2.650487 4.018318 2.597336 36 H 3.390208 2.148596 6.797097 7.824638 5.968484 37 H 1.083036 2.153236 4.741416 4.916728 4.877055 38 H 7.201429 7.194363 6.008007 7.580999 4.672830 39 O 5.873757 7.146574 2.715114 1.666380 4.362196 40 H 6.132312 7.315347 2.749515 2.223813 4.318866 41 H 6.134000 7.444749 2.565394 1.491883 3.740254 11 12 13 14 15 11 C 0.000000 12 C 2.724320 0.000000 13 C 5.784696 6.722244 0.000000 14 C 6.324664 7.551881 1.397046 0.000000 15 C 6.440244 6.827540 1.397921 2.388805 0.000000 16 C 7.356463 8.362176 2.431158 1.390687 2.766618 17 C 7.454608 7.708459 2.433655 2.771849 1.389023 18 C 7.869587 8.434102 2.813903 2.407606 2.404053 19 H 6.183312 7.774971 2.143728 1.084484 3.373570 20 H 6.394860 6.465337 2.150994 3.378324 1.086560 21 H 7.954240 9.126172 3.409054 2.149012 3.850215 22 H 8.113327 8.032619 3.411320 3.855257 2.148434 23 H 8.783352 9.240737 3.897143 3.390696 3.387469 24 H 3.302793 1.091487 6.894906 7.876572 6.922278 25 H 3.597288 1.088477 7.081703 7.877450 7.021138 26 C 1.534176 2.465631 7.151767 7.797750 7.704758 27 C 2.465563 1.537782 7.651193 8.343463 7.969263 28 H 6.556784 6.570418 6.118860 5.862475 6.020109 29 H 3.694105 2.861093 6.902742 7.292662 7.001544 30 H 3.892052 4.522337 2.611473 3.152357 2.920817 31 H 2.177361 3.437529 7.920352 8.448642 8.581385 32 H 2.162428 2.764833 7.224601 8.008247 7.752212 33 H 2.764175 2.167077 7.937899 8.480926 8.276553 34 H 1.091174 3.316762 6.028277 6.344063 6.746663 35 H 1.088246 3.567224 5.309185 5.851051 6.124587 36 H 5.711714 5.233806 7.373125 7.413775 7.344268 37 H 5.856705 6.302959 3.688243 3.435403 3.667459 38 H 3.438659 2.179322 8.607901 9.363222 8.873133 39 O 5.240216 7.034901 2.798351 3.111620 4.083332 40 H 4.743876 6.790619 3.581658 3.848248 4.863678 41 H 5.689118 6.538289 2.701394 3.888519 3.181150 16 17 18 19 20 16 C 0.000000 17 C 2.401606 0.000000 18 C 1.388844 1.389587 0.000000 19 H 2.144994 3.856287 3.387587 0.000000 20 H 3.853081 2.137603 3.382125 4.277739 0.000000 21 H 1.083623 3.384317 2.145536 2.469617 4.936673 22 H 3.384854 1.083427 2.147364 4.939688 2.458852 23 H 2.148549 2.148773 1.083246 4.282910 4.276102 24 H 8.745832 7.890406 8.753026 8.143072 6.405828 25 H 8.533459 7.743287 8.472104 8.199677 6.661450 26 C 8.837397 8.752815 9.275401 7.679622 7.511191 27 C 9.227689 8.886564 9.478817 8.386120 7.707143 28 H 5.516721 5.683674 5.420748 6.280682 6.537041 29 H 7.743343 7.466008 7.825369 7.518597 7.002786 30 H 3.841553 3.651980 4.058300 3.586179 3.216158 31 H 9.501388 9.617985 10.043575 8.214715 8.458945 32 H 9.128094 8.901036 9.534455 7.910715 7.442572 33 H 9.267420 9.077283 9.546433 8.497602 8.128055 34 H 7.276292 7.629663 7.870928 6.127194 6.854700 35 H 7.010104 7.239486 7.633099 5.606142 6.109689 36 H 7.434925 7.363243 7.408619 7.719042 7.594429 37 H 3.179853 3.430268 3.176659 4.006151 4.355324 38 H 10.260868 9.810814 10.468821 9.418555 8.527099 39 O 4.487803 5.212849 5.378627 2.653948 4.429786 40 H 5.223508 6.014806 6.165771 3.266275 5.154876 41 H 5.055235 4.531542 5.319785 4.148980 2.884993 21 22 23 24 25 21 H 0.000000 22 H 4.281049 0.000000 23 H 2.473976 2.475974 0.000000 24 H 9.586567 8.154577 9.595528 0.000000 25 H 9.288772 7.957303 9.185659 1.760826 0.000000 26 C 9.468162 9.324797 10.184691 2.866376 3.430147 27 C 9.892352 9.316677 10.304111 2.178101 2.221336 28 H 5.694148 5.978484 5.527099 7.416342 6.140609 29 H 8.276755 7.807200 8.411043 3.900194 2.398653 30 H 4.625593 4.341385 4.942441 4.972132 4.745597 31 H 10.049894 10.243447 10.946461 3.878562 4.306746 32 H 9.829241 9.448511 10.491361 2.735509 3.824993 33 H 9.845773 9.522495 10.307342 3.060586 2.460429 34 H 7.750063 8.331735 8.721951 4.106861 3.982855 35 H 7.607869 7.979566 8.607673 3.929792 4.496800 36 H 7.751520 7.626849 7.705258 6.207365 4.633595 37 H 3.609124 3.995896 3.603537 6.935955 6.185377 38 H 10.950921 10.186867 11.293455 2.436153 2.692736 39 O 5.062494 6.176830 6.424009 7.142316 7.747831 40 H 5.730423 6.976556 7.206450 6.924505 7.586663 41 H 5.977975 5.174456 6.371869 6.320174 7.163268 26 27 28 29 30 26 C 0.000000 27 C 1.530840 0.000000 28 H 7.663417 7.247935 0.000000 29 H 4.099611 3.210997 4.274175 0.000000 30 H 5.246446 5.441535 4.287612 4.293368 0.000000 31 H 1.089442 2.185266 8.218645 4.665196 6.051356 32 H 1.092556 2.157261 8.438142 4.947377 5.588767 33 H 2.156444 1.093197 6.727370 2.601218 5.559187 34 H 2.184396 2.882877 6.035466 3.391714 3.997575 35 H 2.227479 3.425465 7.045564 4.661529 3.869113 36 H 6.410651 5.655246 2.470301 2.460347 4.949456 37 H 7.211377 7.169996 2.482686 4.951212 2.472996 38 H 2.189064 1.089522 8.190016 4.021483 6.452471 39 O 6.508065 7.516307 7.901250 7.719671 4.057370 40 H 5.950159 7.088266 8.118996 7.558292 4.324587 41 H 6.702596 7.415585 8.268445 7.775061 4.079277 31 32 33 34 35 31 H 0.000000 32 H 1.760663 0.000000 33 H 2.472768 3.054212 0.000000 34 H 2.442009 3.061553 2.754010 0.000000 35 H 2.724193 2.451653 3.829197 1.772594 0.000000 36 H 6.872883 7.298795 4.934949 5.152665 6.517468 37 H 7.894524 7.760736 6.972334 5.586417 5.993542 38 H 2.598121 2.478005 1.761242 3.895870 4.305335 39 O 7.031097 6.418141 7.916354 5.559057 4.340133 40 H 6.367875 5.858821 7.487794 5.052613 3.760351 41 H 7.505875 6.363646 8.037348 6.344145 4.981143 36 37 38 39 40 36 H 0.000000 37 H 4.290710 0.000000 38 H 6.448273 8.195840 0.000000 39 O 8.700641 5.724731 8.413352 0.000000 40 H 8.696331 6.118663 7.961773 0.959579 0.000000 41 H 8.955319 6.042046 8.171360 2.545650 3.128477 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4007375 0.1943692 0.1456291 Leave Link 202 at Tue Feb 27 20:03:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1803.0679596125 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028542956 Hartrees. Nuclear repulsion after empirical dispersion term = 1803.0651053170 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 382.762 Ang**2 GePol: Cavity volume = 481.036 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0144594167 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1803.0506459003 Hartrees. Leave Link 301 at Tue Feb 27 20:03:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88779. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.63D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 20:04:02 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 20:04:02 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000206 -0.000183 0.000035 Rot= 1.000000 0.000029 -0.000015 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18092548623 Leave Link 401 at Tue Feb 27 20:04:10 2018, MaxMem= 3087007744 cpu: 88.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2321. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 3088 537. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-15 for 1623 1580. E= -1403.67657112330 DIIS: error= 3.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67657112330 IErMin= 1 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=3.56D-03 OVMax= 7.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.08D-05 CP: 1.00D+00 E= -1403.67693447327 Delta-E= -0.000363349969 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67693447327 IErMin= 2 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.314D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.35D-03 DE=-3.63D-04 OVMax= 2.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 1.18D+00 E= -1403.67695181394 Delta-E= -0.000017340672 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67695181394 IErMin= 3 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-01 0.566D+00 0.507D+00 Coeff: -0.730D-01 0.566D+00 0.507D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=1.33D-03 DE=-1.73D-05 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.40D-06 CP: 1.00D+00 1.23D+00 8.07D-01 E= -1403.67696491349 Delta-E= -0.000013099545 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67696491349 IErMin= 4 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.138D-01 0.182D+00 0.825D+00 Coeff: -0.203D-01 0.138D-01 0.182D+00 0.825D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=2.68D-04 DE=-1.31D-05 OVMax= 5.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.25D+00 9.10D-01 9.62D-01 E= -1403.67696612190 Delta-E= -0.000001208412 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67696612190 IErMin= 5 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.558D-01-0.515D-02 0.248D+00 0.811D+00 Coeff: 0.134D-02-0.558D-01-0.515D-02 0.248D+00 0.811D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.24D-04 DE=-1.21D-06 OVMax= 1.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.26D+00 9.31D-01 1.09D+00 1.01D+00 E= -1403.67696625540 Delta-E= -0.000000133495 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67696625540 IErMin= 6 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.218D-01-0.198D-01 0.119D-01 0.315D+00 0.712D+00 Coeff: 0.227D-02-0.218D-01-0.198D-01 0.119D-01 0.315D+00 0.712D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.00D-05 DE=-1.33D-07 OVMax= 4.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.26D+00 9.37D-01 1.11D+00 1.09D+00 CP: 1.03D+00 E= -1403.67696627135 Delta-E= -0.000000015958 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67696627135 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.206D-02-0.698D-02-0.230D-01 0.382D-01 0.269D+00 Coeff-Com: 0.724D+00 Coeff: 0.646D-03-0.206D-02-0.698D-02-0.230D-01 0.382D-01 0.269D+00 Coeff: 0.724D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=8.12D-06 DE=-1.60D-08 OVMax= 1.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 1.26D+00 9.38D-01 1.11D+00 1.11D+00 CP: 1.12D+00 9.49D-01 E= -1403.67696627297 Delta-E= -0.000000001618 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67696627297 IErMin= 8 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.199D-02-0.586D-03-0.126D-01-0.223D-01 0.280D-01 Coeff-Com: 0.304D+00 0.702D+00 Coeff: -0.106D-04 0.199D-02-0.586D-03-0.126D-01-0.223D-01 0.280D-01 Coeff: 0.304D+00 0.702D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=3.60D-06 DE=-1.62D-09 OVMax= 6.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.26D+00 9.39D-01 1.11D+00 1.12D+00 CP: 1.13D+00 1.07D+00 1.18D+00 E= -1403.67696627336 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67696627336 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-04 0.122D-02 0.753D-03-0.262D-02-0.160D-01-0.268D-01 Coeff-Com: 0.319D-01 0.307D+00 0.705D+00 Coeff: -0.955D-04 0.122D-02 0.753D-03-0.262D-02-0.160D-01-0.268D-01 Coeff: 0.319D-01 0.307D+00 0.705D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.20D-06 DE=-3.88D-10 OVMax= 1.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.58D-09 CP: 1.00D+00 1.26D+00 9.39D-01 1.12D+00 1.12D+00 CP: 1.14D+00 1.11D+00 1.29D+00 1.06D+00 E= -1403.67696627330 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1403.67696627336 IErMin=10 ErrMin= 4.71D-08 ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-04 0.308D-03 0.329D-03-0.255D-04-0.433D-02-0.118D-01 Coeff-Com: -0.108D-01 0.614D-01 0.261D+00 0.704D+00 Coeff: -0.348D-04 0.308D-03 0.329D-03-0.255D-04-0.433D-02-0.118D-01 Coeff: -0.108D-01 0.614D-01 0.261D+00 0.704D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=2.85D-07 DE= 6.00D-11 OVMax= 4.97D-07 Error on total polarization charges = 0.00954 SCF Done: E(RM062X) = -1403.67696627 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0035 KE= 1.398736364030D+03 PE=-6.907329127494D+03 EE= 2.301865151290D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.07 (included in total energy above) Leave Link 502 at Tue Feb 27 20:21:10 2018, MaxMem= 3087007744 cpu: 12172.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 20:21:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53227510D+02 Leave Link 801 at Tue Feb 27 20:21:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 20:21:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 20:21:12 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 20:21:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 20:21:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88779. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Tue Feb 27 20:21:32 2018, MaxMem= 3087007744 cpu: 236.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 20:21:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 20:25:30 2018, MaxMem= 3087007744 cpu: 2848.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.65793302D+00-1.30265726D+00 4.27592209D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001153434 0.000097270 -0.000399695 2 6 0.000313766 -0.000374013 0.000057208 3 6 0.000119710 -0.000115899 0.000229151 4 6 0.000291548 -0.000139322 0.000075614 5 6 0.000078450 0.000028941 0.000204853 6 6 0.000080597 -0.000029901 0.000042248 7 6 0.000047546 0.000004260 0.000129034 8 8 0.000747574 0.000927858 -0.000594196 9 14 -0.000499839 0.000720960 0.000091284 10 1 -0.001526122 -0.000531423 0.000024249 11 6 0.000579680 -0.000779704 0.000502146 12 6 -0.000247038 0.000237400 -0.000283192 13 6 0.000112475 -0.000039414 -0.000000264 14 6 0.000038483 -0.000047069 -0.000032765 15 6 0.000026791 0.000008707 -0.000033239 16 6 0.000007329 -0.000013205 -0.000041858 17 6 -0.000016015 -0.000001691 -0.000034425 18 6 -0.000001690 -0.000012331 -0.000049429 19 1 0.000006179 -0.000000936 0.000000841 20 1 0.000007420 0.000005732 0.000004304 21 1 0.000001862 0.000000898 -0.000009162 22 1 0.000001318 -0.000000418 -0.000003666 23 1 0.000001611 -0.000001424 -0.000005085 24 1 -0.000003718 0.000018002 -0.000013532 25 1 -0.000036203 0.000021240 -0.000004609 26 6 0.000172620 -0.000094151 0.000052200 27 6 0.000001284 0.000308669 -0.000036609 28 1 -0.000004557 0.000001049 0.000011074 29 1 0.000005834 -0.000019661 0.000018156 30 1 0.000025831 0.000003407 0.000046765 31 1 0.000046066 0.000005039 -0.000026013 32 1 -0.000018184 0.000004251 0.000020134 33 1 -0.000003452 0.000034301 0.000012340 34 1 0.000082866 -0.000097563 -0.000000276 35 1 0.000057220 -0.000118917 0.000025089 36 1 0.000000817 0.000002313 0.000028949 37 1 0.000004701 0.000000243 0.000001925 38 1 0.000007352 0.000012290 -0.000003401 39 8 0.000643067 -0.000027123 0.000063312 40 1 -0.000036940 0.000012114 -0.000058944 41 1 0.000037195 -0.000010783 -0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526122 RMS 0.000273517 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 20:25:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 300 Point Number: 2 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.933003 -0.257134 -1.200209 2 6 1.796188 -0.378550 0.583241 3 6 2.871035 -0.793400 1.368194 4 6 0.570915 -0.068515 1.169819 5 6 2.716296 -0.896210 2.740948 6 6 0.426017 -0.172015 2.545942 7 6 1.494893 -0.584984 3.328220 8 8 -0.747693 0.122462 -1.740154 9 14 -2.260924 0.552088 -1.580359 10 1 0.840133 0.555868 -1.660490 11 6 1.763007 -1.867388 -2.032347 12 6 3.655440 0.067089 -1.718646 13 6 -2.716258 1.041839 0.189206 14 6 -3.365418 0.164617 1.061451 15 6 -2.332859 2.287345 0.695073 16 6 -3.617421 0.512256 2.384195 17 6 -2.576365 2.644777 2.015048 18 6 -3.220992 1.753688 2.864382 19 1 -3.685157 -0.803326 0.691371 20 1 -1.832135 2.997230 0.042424 21 1 -4.127560 -0.182918 3.040495 22 1 -2.269945 3.617338 2.381172 23 1 -3.419173 2.028787 3.893200 24 1 3.624631 0.818707 -2.509510 25 1 4.256855 0.466817 -0.904214 26 6 2.960186 -1.927910 -2.989841 27 6 4.146405 -1.282262 -2.269080 28 1 1.380463 -0.664473 4.401786 29 1 3.826518 -1.034513 0.916323 30 1 -0.256810 0.238403 0.543319 31 1 3.173569 -2.954684 -3.284945 32 1 2.734033 -1.363680 -3.897684 33 1 4.463096 -1.924932 -1.443393 34 1 1.812839 -2.655551 -1.279368 35 1 0.785353 -1.898233 -2.509339 36 1 3.548276 -1.216976 3.354067 37 1 -0.527876 0.074110 2.995917 38 1 5.003719 -1.145556 -2.927398 39 8 -3.337452 -0.669073 -1.936274 40 1 -2.939168 -1.385770 -2.434779 41 1 -2.629285 1.727296 -2.422328 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11638 NET REACTION COORDINATE UP TO THIS POINT = 0.23286 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. Point Number 3 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 20:25:31 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.931325 -0.256673 -1.200817 2 6 0 1.797133 -0.379704 0.583377 3 6 0 2.871396 -0.793770 1.368897 4 6 0 0.571841 -0.068929 1.170086 5 6 0 2.716510 -0.896142 2.741602 6 6 0 0.426263 -0.172118 2.546081 7 6 0 1.495008 -0.584989 3.328611 8 8 0 -0.746134 0.124627 -1.741474 9 14 0 -2.261420 0.552975 -1.580225 10 1 0 0.792337 0.526723 -1.655340 11 6 0 1.764784 -1.869714 -2.030832 12 6 0 3.654726 0.067908 -1.719487 13 6 0 -2.715906 1.041731 0.189225 14 6 0 -3.365303 0.164501 1.061339 15 6 0 -2.332754 2.287376 0.694979 16 6 0 -3.617407 0.512231 2.384044 17 6 0 -2.576403 2.644769 2.014937 18 6 0 -3.220998 1.753655 2.864225 19 1 0 -3.684961 -0.803495 0.691415 20 1 0 -1.831916 2.997343 0.042533 21 1 0 -4.127528 -0.182976 3.040270 22 1 0 -2.269936 3.617301 2.381023 23 1 0 -3.419125 2.028715 3.893050 24 1 0 3.625265 0.819550 -2.510276 25 1 0 4.255154 0.467461 -0.904187 26 6 0 2.960690 -1.928199 -2.989697 27 6 0 4.146379 -1.281547 -2.269192 28 1 0 1.380365 -0.664399 4.402161 29 1 0 3.826803 -1.035212 0.917020 30 1 0 -0.256120 0.238597 0.544577 31 1 0 3.175306 -2.954437 -3.285935 32 1 0 2.733396 -1.363450 -3.896987 33 1 0 4.462975 -1.923714 -1.443058 34 1 0 1.815833 -2.659324 -1.279587 35 1 0 0.787437 -1.902053 -2.508391 36 1 0 3.548316 -1.216808 3.355047 37 1 0 -0.527669 0.074141 2.995922 38 1 0 5.003897 -1.144826 -2.927359 39 8 0 -3.335979 -0.669101 -1.936133 40 1 0 -2.940396 -1.385634 -2.437021 41 1 0 -2.628089 1.727308 -2.422995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793458 0.000000 3 C 2.788483 1.393748 0.000000 4 C 2.739457 1.393609 2.419271 0.000000 5 C 4.070394 2.402061 1.385204 2.784519 0.000000 6 C 4.038763 2.403036 2.784042 1.387517 2.409910 7 C 4.562223 2.769428 2.403854 2.403701 1.390490 8 O 2.757986 3.482454 4.858435 3.201829 5.755853 9 Si 4.287026 4.692858 6.070984 3.997293 6.749661 10 H 1.455196 2.615928 3.900282 2.895938 5.006005 11 C 1.821692 3.009197 3.733685 3.861582 4.962837 12 C 1.828793 2.992355 3.300638 4.227592 4.659502 13 C 5.021437 4.747984 5.998220 3.606236 6.307228 14 C 5.774859 5.212998 6.317380 3.945557 6.398178 15 C 5.314941 4.917493 6.085294 3.770223 6.310192 16 C 6.650629 5.775395 6.696322 4.400141 6.498450 17 C 6.251323 5.506778 6.474521 4.241388 6.409447 18 C 6.863848 5.910594 6.770720 4.536248 6.503111 19 H 5.951657 5.499511 6.591274 4.346157 6.722401 20 H 5.128014 4.986678 6.184895 4.056039 6.567525 21 H 7.396077 6.416902 7.221600 5.059117 6.887573 22 H 6.744468 5.979016 6.849471 4.809404 6.735416 23 H 7.732903 6.630517 7.342236 5.267111 6.893956 24 H 2.396325 3.788267 4.268384 4.863934 5.599255 25 H 2.452048 2.995397 2.944893 4.261116 4.185524 26 C 2.655877 4.064303 4.504691 5.144636 5.828598 27 C 2.664255 3.803870 3.885769 5.106505 5.225048 28 H 5.644746 3.851994 3.382396 3.384465 2.143932 29 H 2.946895 2.158836 1.084108 3.404779 2.140372 30 H 2.841938 2.144679 3.395091 1.082291 3.866663 31 H 3.629482 4.847699 5.140847 5.912724 6.385787 32 H 3.022848 4.681667 5.298407 5.658917 6.655038 33 H 3.040880 3.687427 3.423008 5.040800 4.649454 34 H 2.406715 2.944088 3.407195 3.776051 4.482186 35 H 2.392802 3.591108 4.539222 4.115582 5.682922 36 H 4.928734 3.383717 2.140555 3.866663 1.082147 37 H 4.875316 3.380984 3.867056 2.136134 3.395706 38 H 3.634620 4.816017 4.809222 6.131046 6.118097 39 O 5.334348 5.725427 7.033510 5.027908 7.652801 40 H 5.151351 5.707790 6.972248 5.203916 7.684941 41 H 5.120366 5.749813 7.139931 5.135781 7.881642 6 7 8 9 10 6 C 0.000000 7 C 1.387454 0.000000 8 O 4.454851 5.588562 0.000000 9 Si 4.977530 6.285092 1.582901 0.000000 10 H 4.274848 5.154553 1.592480 3.054793 0.000000 11 C 5.061779 5.517873 3.219602 4.720465 2.613343 12 C 5.354965 5.529371 4.401281 5.937632 2.899638 13 C 4.111135 5.498523 2.906661 1.891136 3.996926 14 C 4.085797 5.415244 3.836326 2.889175 4.979710 15 C 4.133747 5.462441 3.623693 2.861781 4.288367 16 C 4.104370 5.313462 5.041263 4.189963 5.980189 17 C 4.151261 5.360359 4.879715 4.171331 5.413451 18 C 4.136705 5.284469 5.476417 4.702718 6.167551 19 H 4.554184 5.816754 3.926457 3.004468 5.227134 20 H 4.627376 5.890656 3.551634 2.965258 3.984149 21 H 4.580541 5.644259 5.864599 5.037158 6.837945 22 H 4.653648 5.721186 5.613887 5.008159 5.934763 23 H 4.630875 5.594528 6.520605 5.785744 7.125800 24 H 6.064962 6.372073 4.492561 5.965662 2.973575 25 H 5.193632 5.161650 5.082467 6.552105 3.543846 26 C 6.336559 6.623703 4.417319 5.950905 3.536794 27 C 6.185220 6.233005 5.117861 6.700749 3.859567 28 H 2.144221 1.082571 6.548955 7.108695 6.201441 29 H 3.868132 3.384633 5.415217 6.769419 4.273718 30 H 2.154148 3.390514 2.340755 2.938511 2.453959 31 H 7.022175 7.224258 5.219549 6.690993 4.522815 32 H 6.946601 7.372169 4.355198 5.829946 3.516454 33 H 5.939390 5.776663 5.605316 7.167307 4.418516 34 H 4.769993 5.063722 3.811483 5.199350 3.367437 35 H 5.354513 6.025438 2.654700 4.022957 2.574232 36 H 3.390135 2.148481 6.798256 7.825732 5.978236 37 H 1.083045 2.153220 4.742700 4.916940 4.856077 38 H 7.201350 7.194642 6.006721 7.581697 4.706310 39 O 5.872963 7.145840 2.715730 1.665778 4.307183 40 H 6.135007 7.318220 2.753081 2.225603 4.266313 41 H 6.134215 7.444972 2.564139 1.491229 3.705402 11 12 13 14 15 11 C 0.000000 12 C 2.724554 0.000000 13 C 5.786342 6.721344 0.000000 14 C 6.325927 7.551366 1.397079 0.000000 15 C 6.442148 6.826830 1.397936 2.388928 0.000000 16 C 7.357498 8.361836 2.431111 1.390690 2.766661 17 C 7.456186 7.707989 2.433601 2.771902 1.389022 18 C 7.870731 8.433726 2.813819 2.407619 2.404052 19 H 6.184430 7.774497 2.143856 1.084455 3.373717 20 H 6.397136 6.464484 2.151134 3.378496 1.086543 21 H 7.954905 9.125881 3.408965 2.148929 3.850227 22 H 8.114849 8.032061 3.411222 3.855285 2.148346 23 H 8.784250 9.240385 3.897047 3.390690 3.387443 24 H 3.305056 1.091413 6.895442 7.877408 6.922873 25 H 3.596339 1.088517 7.079620 7.875686 7.019256 26 C 1.533960 2.465677 7.151907 7.797979 7.705093 27 C 2.464700 1.537831 7.650646 8.343192 7.968857 28 H 6.556216 6.571421 6.118754 5.862553 6.020252 29 H 3.692986 2.863154 6.902929 7.292909 7.002074 30 H 3.893811 4.522150 2.611866 3.152705 2.921049 31 H 2.177494 3.437756 7.921646 8.450215 8.582716 32 H 2.162648 2.763900 7.223360 8.007107 7.751166 33 H 2.761996 2.167079 7.936910 8.480246 8.275651 34 H 1.091082 3.318559 6.032568 6.348077 6.751261 35 H 1.088263 3.567136 5.311912 5.853107 6.127682 36 H 5.710951 5.235715 7.373189 7.413989 7.344539 37 H 5.856806 6.302979 3.688111 3.435541 3.667572 38 H 3.438178 2.179436 8.607525 9.363095 8.872868 39 O 5.241014 7.032786 2.797960 3.111365 4.082887 40 H 4.747425 6.791411 3.583247 3.849933 4.865147 41 H 5.691194 6.536229 2.702114 3.889271 3.181612 16 17 18 19 20 16 C 0.000000 17 C 2.401592 0.000000 18 C 1.388829 1.389560 0.000000 19 H 2.144922 3.856311 3.387533 0.000000 20 H 3.853107 2.137509 3.382049 4.277990 0.000000 21 H 1.083591 3.384293 2.145536 2.469419 4.936668 22 H 3.384841 1.083402 2.147366 4.939688 2.458606 23 H 2.148521 2.148724 1.083233 4.282821 4.275974 24 H 8.746719 7.891112 8.753806 8.143986 6.406282 25 H 8.531803 7.741583 8.470423 8.197969 6.659505 26 C 8.837655 8.753159 9.275652 7.679858 7.511622 27 C 9.227492 8.886254 9.478537 8.385917 7.706684 28 H 5.516790 5.683787 5.420772 6.280646 6.537083 29 H 7.743578 7.466507 7.825656 7.518723 7.003380 30 H 3.841453 3.651757 4.057914 3.586707 3.216498 31 H 9.503020 9.619382 10.045064 8.216394 8.460181 32 H 9.127005 8.900035 9.533370 7.909633 7.441668 33 H 9.266774 9.076430 9.545635 8.497042 8.127080 34 H 7.280181 7.634070 7.874974 6.130879 6.859443 35 H 7.011942 7.242202 7.635231 5.607846 6.113289 36 H 7.435053 7.363413 7.408655 7.719201 7.594651 37 H 3.180063 3.430418 3.176812 4.006182 4.355305 38 H 10.260785 9.810620 10.468645 9.418507 8.526791 39 O 4.487613 5.212450 5.378327 2.654027 4.429462 40 H 5.225217 6.016358 6.167420 3.268084 5.156297 41 H 5.055965 4.532068 5.320425 4.149878 2.885430 21 22 23 24 25 21 H 0.000000 22 H 4.281047 0.000000 23 H 2.473994 2.475978 0.000000 24 H 9.587462 8.155098 9.596254 0.000000 25 H 9.287151 7.955558 9.183983 1.760753 0.000000 26 C 9.468323 9.325056 10.184862 2.867338 3.429894 27 C 9.892158 9.316239 10.303781 2.178139 2.221283 28 H 5.694155 5.978516 5.526948 7.417781 6.140264 29 H 8.276828 7.807652 8.411176 3.902194 2.399646 30 H 4.625366 4.340925 4.941801 4.973408 4.743721 31 H 10.051530 10.244649 10.947884 3.879057 4.306760 32 H 9.828090 9.447467 10.490233 2.735669 3.824243 33 H 9.845158 9.521477 10.306466 3.060426 2.459936 34 H 7.753516 8.336043 8.725748 4.109891 3.983465 35 H 7.609189 7.982304 8.609562 3.931970 4.495901 36 H 7.751547 7.626887 7.705070 6.209242 4.634377 37 H 3.609302 3.995946 3.603570 6.936909 6.183926 38 H 10.950830 10.186532 11.293212 2.435848 2.693198 39 O 5.062357 6.176368 6.423745 7.141753 7.744803 40 H 5.732049 6.977996 7.208104 6.926478 7.586796 41 H 5.978692 5.174837 6.372520 6.319500 7.160518 26 27 28 29 30 26 C 0.000000 27 C 1.530733 0.000000 28 H 7.663823 7.248356 0.000000 29 H 4.100001 3.211659 4.274199 0.000000 30 H 5.247282 5.441519 4.286542 4.293200 0.000000 31 H 1.089487 2.185248 8.220275 4.666123 6.053344 32 H 1.092603 2.157068 8.437727 4.947519 5.588493 33 H 2.156147 1.093210 6.727180 2.600791 5.558429 34 H 2.183968 2.882539 6.037518 3.392171 4.002313 35 H 2.226065 3.424139 7.045501 4.660750 3.871951 36 H 6.411486 5.656318 2.470145 2.460591 4.948806 37 H 7.211494 7.169801 2.482648 4.951154 2.471816 38 H 2.189121 1.089593 8.190401 4.022041 6.452595 39 O 6.507178 7.514765 7.900499 7.718806 4.057507 40 H 5.951692 7.089525 8.121795 7.560910 4.328208 41 H 6.702114 7.414194 8.268658 7.775142 4.080316 31 32 33 34 35 31 H 0.000000 32 H 1.760655 0.000000 33 H 2.473192 3.054031 0.000000 34 H 2.441453 3.061372 2.752309 0.000000 35 H 2.722867 2.450520 3.826876 1.772291 0.000000 36 H 6.874673 7.299151 4.935395 5.153852 6.517048 37 H 7.895951 7.759730 6.971549 5.589617 5.994356 38 H 2.597500 2.478537 1.761367 3.895203 4.304353 39 O 7.031469 6.415948 7.914597 5.561762 4.341683 40 H 6.370527 5.858661 7.489151 5.058028 3.764109 41 H 7.506184 6.361679 8.035758 6.348099 4.984513 36 37 38 39 40 36 H 0.000000 37 H 4.290591 0.000000 38 H 6.449227 8.195692 0.000000 39 O 8.700005 5.724000 8.412037 0.000000 40 H 8.699421 6.121198 7.963052 0.959580 0.000000 41 H 8.955532 6.042299 8.170112 2.545765 3.128600 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4006787 0.1943811 0.1456307 Leave Link 202 at Tue Feb 27 20:25:32 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1803.0397818368 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028550769 Hartrees. Nuclear repulsion after empirical dispersion term = 1803.0369267599 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 382.799 Ang**2 GePol: Cavity volume = 481.088 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0144834305 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1803.0224433294 Hartrees. Leave Link 301 at Tue Feb 27 20:25:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88781. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.62D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 20:25:35 2018, MaxMem= 3087007744 cpu: 30.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 20:25:35 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000228 -0.000195 0.000034 Rot= 1.000000 0.000023 -0.000013 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17894976658 Leave Link 401 at Tue Feb 27 20:25:42 2018, MaxMem= 3087007744 cpu: 89.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 1021 435. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 8.75D-15 for 1163 1103. E= -1403.67675424542 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67675424542 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=3.57D-03 OVMax= 8.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.40D-05 CP: 1.00D+00 E= -1403.67721290313 Delta-E= -0.000458657710 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67721290313 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.199D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.102D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.55D-03 DE=-4.59D-04 OVMax= 3.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 1.16D+00 E= -1403.67723151827 Delta-E= -0.000018615142 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67723151827 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.11D-05 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: -0.720D-01 0.577D+00 0.495D+00 Coeff-En: 0.000D+00 0.801D-01 0.920D+00 Coeff: -0.345D-01 0.318D+00 0.716D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.35D-03 DE=-1.86D-05 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 1.25D+00 5.98D-01 E= -1403.67724022813 Delta-E= -0.000008709862 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67724022813 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.192D-01-0.117D-01 0.454D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.370D+00 0.630D+00 Coeff: -0.192D-01-0.117D-01 0.454D+00 0.577D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=9.37D-04 DE=-8.71D-06 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.25D+00 8.59D-01 6.75D-01 E= -1403.67725159391 Delta-E= -0.000011365775 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67725159391 IErMin= 5 ErrMin= 7.03D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-03-0.595D-01 0.826D-01 0.172D+00 0.804D+00 Coeff: 0.960D-03-0.595D-01 0.826D-01 0.172D+00 0.804D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.08D-04 DE=-1.14D-05 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 1.25D+00 8.75D-01 7.51D-01 1.02D+00 E= -1403.67725174320 Delta-E= -0.000000149288 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67725174320 IErMin= 6 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.205D-01-0.167D-01 0.362D-02 0.308D+00 0.723D+00 Coeff: 0.214D-02-0.205D-01-0.167D-01 0.362D-02 0.308D+00 0.723D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=4.88D-05 DE=-1.49D-07 OVMax= 4.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 1.26D+00 8.81D-01 7.67D-01 1.09D+00 CP: 1.03D+00 E= -1403.67725176158 Delta-E= -0.000000018385 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67725176158 IErMin= 7 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.155D-02-0.154D-01-0.173D-01 0.414D-01 0.281D+00 Coeff-Com: 0.711D+00 Coeff: 0.670D-03-0.155D-02-0.154D-01-0.173D-01 0.414D-01 0.281D+00 Coeff: 0.711D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.00D-05 DE=-1.84D-08 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.26D+00 8.82D-01 7.68D-01 1.12D+00 CP: 1.10D+00 9.50D-01 E= -1403.67725176361 Delta-E= -0.000000002028 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67725176361 IErMin= 8 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-06 0.217D-02-0.475D-02-0.855D-02-0.213D-01 0.268D-01 Coeff-Com: 0.292D+00 0.714D+00 Coeff: 0.279D-06 0.217D-02-0.475D-02-0.855D-02-0.213D-01 0.268D-01 Coeff: 0.292D+00 0.714D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=3.79D-06 DE=-2.03D-09 OVMax= 6.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.26D+00 8.83D-01 7.69D-01 1.12D+00 CP: 1.12D+00 1.07D+00 1.21D+00 E= -1403.67725176382 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67725176382 IErMin= 9 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-04 0.118D-02-0.678D-04-0.156D-02-0.153D-01-0.263D-01 Coeff-Com: 0.330D-01 0.305D+00 0.704D+00 Coeff: -0.875D-04 0.118D-02-0.678D-04-0.156D-02-0.153D-01-0.263D-01 Coeff: 0.330D-01 0.305D+00 0.704D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.46D-06 DE=-2.15D-10 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.96D-09 CP: 1.00D+00 1.26D+00 8.83D-01 7.70D-01 1.12D+00 CP: 1.12D+00 1.10D+00 1.32D+00 1.08D+00 E= -1403.67725176386 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67725176386 IErMin=10 ErrMin= 5.24D-08 ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04 0.285D-03 0.344D-03 0.686D-04-0.424D-02-0.115D-01 Coeff-Com: -0.923D-02 0.603D-01 0.262D+00 0.702D+00 Coeff: -0.328D-04 0.285D-03 0.344D-03 0.686D-04-0.424D-02-0.115D-01 Coeff: -0.923D-02 0.603D-01 0.262D+00 0.702D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=3.10D-07 DE=-3.23D-11 OVMax= 5.17D-07 Error on total polarization charges = 0.00955 SCF Done: E(RM062X) = -1403.67725176 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0035 KE= 1.398736232158D+03 PE=-6.907279620921D+03 EE= 2.301843693669D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.09 (included in total energy above) Leave Link 502 at Tue Feb 27 20:42:58 2018, MaxMem= 3087007744 cpu: 12360.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 20:42:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52403317D+02 Leave Link 801 at Tue Feb 27 20:42:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 20:42:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 20:42:59 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 20:42:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 20:42:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88781. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Tue Feb 27 20:43:19 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 20:43:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 20:47:17 2018, MaxMem= 3087007744 cpu: 2850.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.51631769D+00-1.26993557D+00 4.14297334D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002035351 0.000674816 -0.000784446 2 6 0.000550120 -0.000676109 0.000079465 3 6 0.000176874 -0.000202244 0.000404550 4 6 0.000524282 -0.000230016 0.000151919 5 6 0.000108732 0.000037685 0.000361163 6 6 0.000119268 -0.000054439 0.000073300 7 6 0.000056997 -0.000007685 0.000215351 8 8 0.001506702 0.001504630 -0.000939040 9 14 -0.000762244 0.001167345 0.000259938 10 1 -0.003027684 -0.001057362 0.000007978 11 6 0.000955926 -0.001257001 0.000809986 12 6 -0.000292632 0.000302086 -0.000393180 13 6 0.000223958 -0.000068280 0.000003710 14 6 0.000056694 -0.000068552 -0.000068655 15 6 0.000065247 0.000020596 -0.000057568 16 6 0.000000785 -0.000010096 -0.000088078 17 6 -0.000021240 -0.000005516 -0.000061657 18 6 -0.000003311 -0.000018682 -0.000091995 19 1 0.000009491 -0.000008410 0.000005879 20 1 0.000010674 0.000005358 0.000007007 21 1 0.000003018 -0.000002506 -0.000012228 22 1 0.000000149 -0.000003624 -0.000008906 23 1 0.000003121 -0.000004222 -0.000007714 24 1 0.000026985 0.000031033 -0.000022100 25 1 -0.000053805 0.000019132 0.000001867 26 6 0.000264654 -0.000152403 0.000071232 27 6 0.000017750 0.000375167 -0.000058686 28 1 -0.000005037 0.000004221 0.000017265 29 1 0.000008933 -0.000030513 0.000028369 30 1 0.000037612 0.000012586 0.000082722 31 1 0.000073915 0.000007664 -0.000048764 32 1 -0.000027672 0.000012946 0.000030529 33 1 -0.000006802 0.000045955 0.000016017 34 1 0.000128366 -0.000176428 -0.000015626 35 1 0.000099716 -0.000185100 0.000026652 36 1 0.000002618 0.000008622 0.000047381 37 1 0.000009136 0.000001178 0.000003624 38 1 0.000012917 0.000014517 -0.000006236 39 8 0.001164808 0.000009902 0.000092433 40 1 -0.000073301 -0.000008390 -0.000102496 41 1 0.000089633 -0.000027862 -0.000030964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027684 RMS 0.000492468 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 20:47:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 300 Point Number: 3 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.931325 -0.256673 -1.200817 2 6 1.797133 -0.379704 0.583377 3 6 2.871396 -0.793770 1.368897 4 6 0.571841 -0.068929 1.170086 5 6 2.716510 -0.896142 2.741602 6 6 0.426263 -0.172118 2.546081 7 6 1.495008 -0.584989 3.328611 8 8 -0.746134 0.124627 -1.741474 9 14 -2.261420 0.552975 -1.580225 10 1 0.792337 0.526723 -1.655340 11 6 1.764784 -1.869714 -2.030832 12 6 3.654726 0.067908 -1.719487 13 6 -2.715906 1.041731 0.189225 14 6 -3.365303 0.164501 1.061339 15 6 -2.332754 2.287376 0.694979 16 6 -3.617407 0.512231 2.384044 17 6 -2.576403 2.644769 2.014937 18 6 -3.220998 1.753655 2.864225 19 1 -3.684961 -0.803495 0.691415 20 1 -1.831916 2.997343 0.042533 21 1 -4.127528 -0.182976 3.040270 22 1 -2.269936 3.617301 2.381023 23 1 -3.419125 2.028715 3.893050 24 1 3.625265 0.819550 -2.510276 25 1 4.255154 0.467461 -0.904187 26 6 2.960690 -1.928199 -2.989697 27 6 4.146379 -1.281547 -2.269192 28 1 1.380365 -0.664399 4.402161 29 1 3.826803 -1.035212 0.917020 30 1 -0.256120 0.238597 0.544577 31 1 3.175306 -2.954437 -3.285935 32 1 2.733396 -1.363450 -3.896987 33 1 4.462975 -1.923714 -1.443058 34 1 1.815833 -2.659324 -1.279587 35 1 0.787437 -1.902053 -2.508391 36 1 3.548316 -1.216808 3.355047 37 1 -0.527669 0.074141 2.995922 38 1 5.003897 -1.144826 -2.927359 39 8 -3.335979 -0.669101 -1.936133 40 1 -2.940396 -1.385634 -2.437021 41 1 -2.628089 1.727308 -2.422995 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11634 NET REACTION COORDINATE UP TO THIS POINT = 0.34920 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. Point Number 4 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 20:47:18 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.929871 -0.255954 -1.201423 2 6 0 1.797972 -0.380754 0.583486 3 6 0 2.871653 -0.794078 1.369516 4 6 0 0.572658 -0.069279 1.170341 5 6 0 2.716665 -0.896091 2.742162 6 6 0 0.426440 -0.172206 2.546198 7 6 0 1.495084 -0.585009 3.328936 8 8 0 -0.744369 0.126350 -1.742524 9 14 0 -2.261881 0.553717 -1.580036 10 1 0 0.742107 0.499034 -1.651282 11 6 0 1.766240 -1.871602 -2.029606 12 6 0 3.654365 0.068351 -1.720052 13 6 0 -2.715554 1.041627 0.189236 14 6 0 -3.365217 0.164405 1.061229 15 6 0 -2.332647 2.287410 0.694890 16 6 0 -3.617408 0.512223 2.383899 17 6 0 -2.576432 2.644758 2.014839 18 6 0 -3.221002 1.753628 2.864081 19 1 0 -3.684794 -0.803666 0.691513 20 1 0 -1.831699 2.997456 0.042654 21 1 0 -4.127484 -0.183034 3.040056 22 1 0 -2.269921 3.617260 2.380870 23 1 0 -3.419061 2.028639 3.892919 24 1 0 3.626076 0.820098 -2.510696 25 1 0 4.254101 0.467686 -0.904075 26 6 0 2.961075 -1.928431 -2.989596 27 6 0 4.146412 -1.281077 -2.269288 28 1 0 1.380273 -0.664328 4.402476 29 1 0 3.826963 -1.035780 0.917556 30 1 0 -0.255560 0.238898 0.545939 31 1 0 3.176651 -2.954231 -3.286853 32 1 0 2.732930 -1.363186 -3.896426 33 1 0 4.462836 -1.922935 -1.442826 34 1 0 1.818131 -2.662668 -1.280061 35 1 0 0.789304 -1.905229 -2.507940 36 1 0 3.548332 -1.216643 3.355899 37 1 0 -0.527502 0.074170 2.995976 38 1 0 5.004099 -1.144522 -2.927407 39 8 0 -3.334622 -0.669074 -1.936038 40 1 0 -2.941837 -1.385824 -2.438858 41 1 0 -2.626387 1.727032 -2.423782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794122 0.000000 3 C 2.790387 1.393367 0.000000 4 C 2.739004 1.393846 2.418756 0.000000 5 C 4.071938 2.401968 1.385130 2.784062 0.000000 6 C 4.038810 2.403503 2.783949 1.387427 2.409884 7 C 4.563055 2.769649 2.403742 2.403409 1.390444 8 O 2.755088 3.482955 4.858765 3.202751 5.756435 9 Si 4.285989 4.694301 6.072032 3.998413 6.750500 10 H 1.477553 2.623560 3.915651 2.883271 5.014738 11 C 1.822904 3.008636 3.733233 3.861692 4.962328 12 C 1.829762 2.992354 3.301795 4.227320 4.660556 13 C 5.019724 4.748738 5.998313 3.606802 6.307233 14 C 5.773583 5.213823 6.317616 3.946312 6.398396 15 C 5.313545 4.918690 6.085673 3.771052 6.310431 16 C 6.649582 5.776264 6.696514 4.400855 6.498629 17 C 6.250220 5.507985 6.474849 4.242163 6.409640 18 C 6.862816 5.911581 6.770891 4.536915 6.503211 19 H 5.950433 5.500113 6.591416 4.346780 6.722527 20 H 5.126580 4.987917 6.185290 4.056782 6.567699 21 H 7.395067 6.417543 7.221634 5.059656 6.887639 22 H 6.743357 5.980172 6.849709 4.810011 6.735496 23 H 7.731931 6.631361 7.342232 5.267590 6.893868 24 H 2.397748 3.789192 4.269750 4.864606 5.600433 25 H 2.452369 2.994205 2.944899 4.259643 4.185528 26 C 2.656713 4.063869 4.505176 5.144517 5.829109 27 C 2.665383 3.803167 3.886268 5.105999 5.225612 28 H 5.645574 3.852215 3.382291 3.384230 2.143898 29 H 2.949095 2.158117 1.084115 3.404192 2.140435 30 H 2.841525 2.145314 3.394816 1.082034 3.865969 31 H 3.631002 4.847997 5.142088 5.913570 6.387218 32 H 3.022235 4.680698 5.298422 5.658012 6.655020 33 H 3.041877 3.685888 3.422784 5.039660 4.649478 34 H 2.410590 2.946243 3.409075 3.779066 4.484020 35 H 2.393322 3.591428 4.539328 4.116722 5.683014 36 H 4.930671 3.383599 2.140601 3.866231 1.082173 37 H 4.875020 3.381551 3.866972 2.136322 3.395651 38 H 3.635856 4.815493 4.809749 6.130690 6.118667 39 O 5.331530 5.724914 7.032791 5.027542 7.652134 40 H 5.151833 5.710562 6.974993 5.206850 7.687746 41 H 5.117214 5.749902 7.139575 5.135985 7.881367 6 7 8 9 10 6 C 0.000000 7 C 1.387475 0.000000 8 O 4.455677 5.589355 0.000000 9 Si 4.977935 6.285657 1.584893 0.000000 10 H 4.262516 5.152154 1.535197 3.005330 0.000000 11 C 5.061718 5.517501 3.221395 4.723350 2.609960 12 C 5.355208 5.530068 4.399174 5.937773 2.944735 13 C 4.111057 5.498467 2.907748 1.890555 3.954407 14 C 4.085964 5.415408 3.838140 2.888805 4.933539 15 C 4.133958 5.462647 3.624057 2.861116 4.261094 16 C 4.104569 5.313623 5.042878 4.189506 5.940390 17 C 4.151490 5.360550 4.880226 4.170673 5.390480 18 C 4.136873 5.284579 5.477458 4.702114 6.137487 19 H 4.554211 5.816781 3.928812 3.004514 5.175245 20 H 4.627492 5.890772 3.551393 2.964800 3.966864 21 H 4.580637 5.644317 5.866366 5.036718 6.796086 22 H 4.653789 5.721290 5.613923 5.007408 5.920633 23 H 4.630902 5.594466 6.521571 5.785127 7.098815 24 H 6.065848 6.373128 4.491344 5.967003 3.026376 25 H 5.192768 5.161272 5.079785 6.551514 3.590738 26 C 6.336696 6.624029 4.416745 5.952074 3.550702 27 C 6.185200 6.233311 5.116452 6.701325 3.891018 28 H 2.144236 1.082571 6.549831 7.109104 6.197471 29 H 3.868048 3.384613 5.415132 6.770412 4.297781 30 H 2.152943 3.389491 2.342790 2.940102 2.427095 31 H 7.023376 7.225618 5.220090 6.693023 4.530688 32 H 6.945915 7.371816 4.353116 5.829950 3.531559 33 H 5.938843 5.776444 5.603961 7.167597 4.444459 34 H 4.772783 5.065953 3.815614 5.204000 3.360356 35 H 5.355310 6.025797 2.658069 4.027052 2.552758 36 H 3.390085 2.148375 6.798884 7.826634 5.990852 37 H 1.083054 2.153192 4.743746 4.917104 4.836261 38 H 7.201438 7.195003 6.005328 7.582473 4.742821 39 O 5.872214 7.145143 2.716534 1.665151 4.250327 40 H 6.137502 7.320862 2.756885 2.227495 4.212411 41 H 6.134130 7.444851 2.562866 1.490450 3.667627 11 12 13 14 15 11 C 0.000000 12 C 2.724749 0.000000 13 C 5.787628 6.720753 0.000000 14 C 6.326961 7.551112 1.397123 0.000000 15 C 6.443689 6.826454 1.397956 2.389049 0.000000 16 C 7.358350 8.361706 2.431081 1.390695 2.766704 17 C 7.457469 7.707796 2.433559 2.771950 1.389026 18 C 7.871661 8.433570 2.813755 2.407634 2.404056 19 H 6.185365 7.774272 2.144018 1.084426 3.373879 20 H 6.398996 6.464031 2.151268 3.378661 1.086521 21 H 7.955421 9.125733 3.408888 2.148842 3.850239 22 H 8.116064 8.031779 3.411120 3.855300 2.148247 23 H 8.784960 9.240212 3.896971 3.390683 3.387424 24 H 3.306915 1.091349 6.896012 7.878246 6.923523 25 H 3.595628 1.088563 7.078194 7.874542 7.018072 26 C 1.533767 2.465670 7.151947 7.798149 7.705339 27 C 2.464019 1.537767 7.650221 8.343041 7.968605 28 H 6.555773 6.572188 6.118617 5.862627 6.020358 29 H 3.692011 2.864589 6.902942 7.293048 7.002426 30 H 3.895551 4.522313 2.612122 3.152941 2.921108 31 H 2.177618 3.437889 7.922636 8.451494 8.583790 32 H 2.162867 2.763141 7.222308 8.006202 7.750297 33 H 2.760177 2.166957 7.936091 8.479723 8.274988 34 H 1.091007 3.320213 6.036136 6.351463 6.755195 35 H 1.088273 3.567123 5.314391 5.855117 6.130491 36 H 5.710384 5.237148 7.373182 7.414173 7.344744 37 H 5.856940 6.303091 3.687998 3.435697 3.667693 38 H 3.437794 2.179576 8.607309 9.363117 8.872826 39 O 5.241528 7.031101 2.797594 3.111147 4.082466 40 H 4.750731 6.792730 3.584773 3.851373 4.866635 41 H 5.692162 6.534088 2.702886 3.890113 3.182204 16 17 18 19 20 16 C 0.000000 17 C 2.401571 0.000000 18 C 1.388812 1.389530 0.000000 19 H 2.144825 3.856331 3.387464 0.000000 20 H 3.853125 2.137414 3.381970 4.278260 0.000000 21 H 1.083560 3.384264 2.145539 2.469173 4.936656 22 H 3.384817 1.083369 2.147364 4.939674 2.458343 23 H 2.148487 2.148677 1.083220 4.282705 4.275847 24 H 8.747566 7.891829 8.754552 8.144911 6.406856 25 H 8.530734 7.740535 8.469345 8.196846 6.658303 26 C 8.837855 8.753423 9.275838 7.680054 7.511963 27 C 9.227404 8.886088 9.478381 8.385824 7.706409 28 H 5.516859 5.683870 5.420784 6.280570 6.537085 29 H 7.743716 7.466851 7.825827 7.518741 7.003778 30 H 3.841201 3.651339 4.057343 3.587168 3.216699 31 H 9.504367 9.620530 10.046288 8.217771 8.461192 32 H 9.126140 8.899213 9.532486 7.908819 7.440926 33 H 9.266292 9.075823 9.545047 8.496590 8.126382 34 H 7.283517 7.637888 7.878480 6.133936 6.863516 35 H 7.013792 7.244729 7.637303 5.609589 6.116495 36 H 7.435159 7.363532 7.408662 7.719301 7.594798 37 H 3.180259 3.430549 3.176935 4.006200 4.355301 38 H 10.260856 9.810652 10.468662 9.418579 8.526746 39 O 4.487459 5.212078 5.378061 2.654196 4.429158 40 H 5.226659 6.017851 6.168894 3.269574 5.157853 41 H 5.056845 4.532777 5.321256 4.150870 2.885967 21 22 23 24 25 21 H 0.000000 22 H 4.281040 0.000000 23 H 2.474012 2.475991 0.000000 24 H 9.588265 8.155631 9.596917 0.000000 25 H 9.286042 7.954467 9.182872 1.760636 0.000000 26 C 9.468410 9.325230 10.184967 2.868097 3.429677 27 C 9.892027 9.315955 10.303562 2.178064 2.221165 28 H 5.694139 5.978528 5.526782 7.418834 6.140018 29 H 8.276800 7.807949 8.411201 3.903530 2.400249 30 H 4.624980 4.340271 4.940969 4.974728 4.742566 31 H 10.052846 10.245621 10.949043 3.879428 4.306744 32 H 9.827147 9.446576 10.489297 2.735815 3.823639 33 H 9.844648 9.520737 10.305795 3.060187 2.459449 34 H 7.756439 8.339789 8.729047 4.112516 3.984273 35 H 7.610586 7.984811 8.611425 3.933789 4.495323 36 H 7.751533 7.626885 7.704856 6.210579 4.634916 37 H 3.609428 3.995981 3.603549 6.937727 6.182959 38 H 10.950840 10.186449 11.293158 2.435637 2.693619 39 O 5.062250 6.175916 6.423513 7.141371 7.742473 40 H 5.733321 6.979406 7.209556 6.928833 7.587659 41 H 5.979563 5.175394 6.373382 6.318495 7.157972 26 27 28 29 30 26 C 0.000000 27 C 1.530664 0.000000 28 H 7.664177 7.248747 0.000000 29 H 4.100296 3.212195 4.274217 0.000000 30 H 5.248244 5.441800 4.285398 4.293006 0.000000 31 H 1.089542 2.185250 8.221704 4.666950 6.055283 32 H 1.092654 2.156908 8.437408 4.947578 5.588592 33 H 2.155879 1.093227 6.727097 2.600535 5.558055 34 H 2.183561 2.882405 6.039561 3.392889 4.006690 35 H 2.224663 3.422966 7.045774 4.660187 3.874946 36 H 6.412239 5.657259 2.469991 2.460866 4.948138 37 H 7.211633 7.169740 2.482585 4.951079 2.470580 38 H 2.189138 1.089676 8.190841 4.022588 6.453062 39 O 6.506287 7.513420 7.899810 7.717886 4.057739 40 H 5.953327 7.091050 8.124348 7.563379 4.331838 41 H 6.700917 7.412381 8.268598 7.774535 4.081005 31 32 33 34 35 31 H 0.000000 32 H 1.760651 0.000000 33 H 2.473516 3.053858 0.000000 34 H 2.440861 3.061189 2.751029 0.000000 35 H 2.721496 2.449365 3.824869 1.771973 0.000000 36 H 6.876301 7.299491 4.935881 5.155260 6.516978 37 H 7.897209 7.758969 6.971002 5.592563 5.995422 38 H 2.596885 2.478916 1.761497 3.894728 4.303386 39 O 7.031595 6.414055 7.913013 5.563775 4.343030 40 H 6.372981 5.859009 7.490644 5.062651 3.767753 41 H 7.505623 6.359277 8.033780 6.350693 4.986717 36 37 38 39 40 36 H 0.000000 37 H 4.290474 0.000000 38 H 6.450146 8.195748 0.000000 39 O 8.699395 5.723381 8.410894 0.000000 40 H 8.702305 6.123562 7.964597 0.959604 0.000000 41 H 8.955282 6.042436 8.168463 2.545745 3.128836 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4006341 0.1943922 0.1456326 Leave Link 202 at Tue Feb 27 20:47:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1803.0092927103 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028556363 Hartrees. Nuclear repulsion after empirical dispersion term = 1803.0064370739 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3441 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 382.831 Ang**2 GePol: Cavity volume = 481.133 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145012424 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.9919358315 Hartrees. Leave Link 301 at Tue Feb 27 20:47:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.62D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 20:47:21 2018, MaxMem= 3087007744 cpu: 29.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 20:47:21 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000245 -0.000193 0.000026 Rot= 1.000000 0.000021 -0.000013 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17663983022 Leave Link 401 at Tue Feb 27 20:47:29 2018, MaxMem= 3087007744 cpu: 87.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35521443. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 6.20D-15 for 1149 139. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1625 1582. E= -1403.67715442487 DIIS: error= 5.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67715442487 IErMin= 1 ErrMin= 5.38D-04 ErrMax= 5.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=3.42D-03 OVMax= 1.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.80D-05 CP: 1.00D+00 E= -1403.67771487220 Delta-E= -0.000560447334 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67771487220 IErMin= 2 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.204D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.204D-02 0.998D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=1.90D-03 DE=-5.60D-04 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 1.12D+00 E= -1403.67773198958 Delta-E= -0.000017117381 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67773198958 IErMin= 3 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: -0.682D-01 0.583D+00 0.486D+00 Coeff-En: 0.000D+00 0.264D+00 0.736D+00 Coeff: -0.303D-01 0.405D+00 0.625D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=2.49D-03 DE=-1.71D-05 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.99D-01 1.22D+00 5.82D-01 E= -1403.67775191225 Delta-E= -0.000019922665 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67775191225 IErMin= 4 ErrMin= 9.97D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01-0.837D-02 0.367D+00 0.659D+00 Coeff: -0.175D-01-0.837D-02 0.367D+00 0.659D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=7.59D-04 DE=-1.99D-05 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.22D+00 8.12D-01 7.82D-01 E= -1403.67776060313 Delta-E= -0.000008690881 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67776060313 IErMin= 5 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-03-0.566D-01 0.637D-01 0.202D+00 0.791D+00 Coeff: 0.649D-03-0.566D-01 0.637D-01 0.202D+00 0.791D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=8.38D-05 DE=-8.69D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.81D-07 CP: 1.00D+00 1.23D+00 8.27D-01 8.56D-01 1.03D+00 E= -1403.67776076859 Delta-E= -0.000000165462 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67776076859 IErMin= 6 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.198D-01-0.178D-01 0.297D-03 0.300D+00 0.736D+00 Coeff: 0.204D-02-0.198D-01-0.178D-01 0.297D-03 0.300D+00 0.736D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=5.58D-05 DE=-1.65D-07 OVMax= 5.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.23D+00 8.32D-01 8.75D-01 1.10D+00 CP: 1.03D+00 E= -1403.67776078945 Delta-E= -0.000000020864 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67776078945 IErMin= 7 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03-0.210D-02-0.136D-01-0.205D-01 0.451D-01 0.293D+00 Coeff-Com: 0.697D+00 Coeff: 0.699D-03-0.210D-02-0.136D-01-0.205D-01 0.451D-01 0.293D+00 Coeff: 0.697D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.13D-05 DE=-2.09D-08 OVMax= 1.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.23D+00 8.33D-01 8.76D-01 1.12D+00 CP: 1.09D+00 9.77D-01 E= -1403.67776079161 Delta-E= -0.000000002157 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67776079161 IErMin= 8 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04 0.192D-02-0.350D-02-0.930D-02-0.193D-01 0.267D-01 Coeff-Com: 0.280D+00 0.723D+00 Coeff: 0.142D-04 0.192D-02-0.350D-02-0.930D-02-0.193D-01 0.267D-01 Coeff: 0.280D+00 0.723D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=4.44D-06 DE=-2.16D-09 OVMax= 6.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.23D+00 8.33D-01 8.76D-01 1.12D+00 CP: 1.10D+00 1.09D+00 1.24D+00 E= -1403.67776079188 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67776079188 IErMin= 9 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-04 0.111D-02 0.237D-03-0.141D-02-0.143D-01-0.264D-01 Coeff-Com: 0.296D-01 0.296D+00 0.715D+00 Coeff: -0.821D-04 0.111D-02 0.237D-03-0.141D-02-0.143D-01-0.264D-01 Coeff: 0.296D-01 0.296D+00 0.715D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.75D-06 DE=-2.71D-10 OVMax= 2.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 1.23D+00 8.34D-01 8.76D-01 1.12D+00 CP: 1.11D+00 1.13D+00 1.35D+00 1.10D+00 E= -1403.67776079198 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67776079198 IErMin=10 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04 0.267D-03 0.366D-03 0.207D-03-0.394D-02-0.114D-01 Coeff-Com: -0.101D-01 0.528D-01 0.259D+00 0.712D+00 Coeff: -0.314D-04 0.267D-03 0.366D-03 0.207D-03-0.394D-02-0.114D-01 Coeff: -0.101D-01 0.528D-01 0.259D+00 0.712D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=3.96D-07 DE=-1.00D-10 OVMax= 5.72D-07 Error on total polarization charges = 0.00956 SCF Done: E(RM062X) = -1403.67776079 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0035 KE= 1.398735904391D+03 PE=-6.907222548728D+03 EE= 2.301816947713D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.10 (included in total energy above) Leave Link 502 at Tue Feb 27 21:04:35 2018, MaxMem= 3087007744 cpu: 12241.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 21:04:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51012753D+02 Leave Link 801 at Tue Feb 27 21:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 21:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 21:04:36 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 21:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 21:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Tue Feb 27 21:04:56 2018, MaxMem= 3087007744 cpu: 237.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 21:04:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:08:55 2018, MaxMem= 3087007744 cpu: 2856.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.34657616D+00-1.23125578D+00 3.99225652D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003299938 0.001871513 -0.001434922 2 6 0.000839240 -0.001064931 0.000105977 3 6 0.000219463 -0.000288237 0.000616271 4 6 0.000804205 -0.000341178 0.000262022 5 6 0.000141466 0.000057248 0.000540771 6 6 0.000151773 -0.000081011 0.000112292 7 6 0.000070046 -0.000020867 0.000313731 8 8 0.002742028 0.002084602 -0.001308561 9 14 -0.001210288 0.001684436 0.000540187 10 1 -0.004966675 -0.001884690 0.000059826 11 6 0.001372740 -0.001794370 0.001156803 12 6 -0.000225848 0.000239704 -0.000449287 13 6 0.000373642 -0.000114393 0.000002940 14 6 0.000075437 -0.000103166 -0.000111576 15 6 0.000106726 0.000035927 -0.000094877 16 6 -0.000007079 -0.000005928 -0.000143010 17 6 -0.000033308 -0.000012009 -0.000097811 18 6 -0.000003526 -0.000026534 -0.000144444 19 1 0.000013678 -0.000014238 0.000011659 20 1 0.000018703 0.000009862 0.000012780 21 1 0.000004794 -0.000004416 -0.000019593 22 1 0.000001533 -0.000005507 -0.000014629 23 1 0.000006433 -0.000006916 -0.000011481 24 1 0.000062825 0.000034975 -0.000020396 25 1 -0.000051343 0.000004275 0.000008818 26 6 0.000356183 -0.000213106 0.000090970 27 6 0.000078778 0.000426943 -0.000099420 28 1 -0.000008404 0.000005806 0.000024992 29 1 0.000007401 -0.000044400 0.000038600 30 1 0.000049571 0.000031101 0.000136723 31 1 0.000100614 0.000012049 -0.000077091 32 1 -0.000035454 0.000024273 0.000043267 33 1 -0.000011908 0.000049388 0.000018019 34 1 0.000173382 -0.000273020 -0.000045069 35 1 0.000155737 -0.000268689 0.000012879 36 1 0.000001244 0.000013288 0.000071054 37 1 0.000012765 0.000001939 0.000008484 38 1 0.000022152 0.000001150 -0.000013171 39 8 0.001844739 0.000066658 0.000112871 40 1 -0.000136601 -0.000034571 -0.000148535 41 1 0.000183073 -0.000052959 -0.000068063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966675 RMS 0.000794591 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:08:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 300 Point Number: 4 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.929871 -0.255954 -1.201423 2 6 1.797972 -0.380754 0.583486 3 6 2.871653 -0.794078 1.369516 4 6 0.572658 -0.069279 1.170341 5 6 2.716665 -0.896091 2.742162 6 6 0.426440 -0.172206 2.546198 7 6 1.495084 -0.585009 3.328936 8 8 -0.744369 0.126350 -1.742524 9 14 -2.261881 0.553717 -1.580036 10 1 0.742107 0.499034 -1.651282 11 6 1.766240 -1.871602 -2.029606 12 6 3.654365 0.068351 -1.720052 13 6 -2.715554 1.041627 0.189236 14 6 -3.365217 0.164405 1.061229 15 6 -2.332647 2.287410 0.694890 16 6 -3.617408 0.512223 2.383899 17 6 -2.576432 2.644758 2.014839 18 6 -3.221002 1.753628 2.864081 19 1 -3.684794 -0.803666 0.691513 20 1 -1.831699 2.997456 0.042654 21 1 -4.127484 -0.183034 3.040056 22 1 -2.269921 3.617260 2.380870 23 1 -3.419061 2.028639 3.892919 24 1 3.626076 0.820098 -2.510696 25 1 4.254101 0.467686 -0.904075 26 6 2.961075 -1.928431 -2.989596 27 6 4.146412 -1.281077 -2.269288 28 1 1.380273 -0.664328 4.402476 29 1 3.826963 -1.035780 0.917556 30 1 -0.255560 0.238898 0.545939 31 1 3.176651 -2.954231 -3.286853 32 1 2.732930 -1.363186 -3.896426 33 1 4.462836 -1.922935 -1.442826 34 1 1.818131 -2.662668 -1.280061 35 1 0.789304 -1.905229 -2.507940 36 1 3.548332 -1.216643 3.355899 37 1 -0.527502 0.074170 2.995976 38 1 5.004099 -1.144522 -2.927407 39 8 -3.334622 -0.669074 -1.936038 40 1 -2.941837 -1.385824 -2.438858 41 1 -2.626387 1.727032 -2.423782 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11632 NET REACTION COORDINATE UP TO THIS POINT = 0.46552 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. Point Number 5 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:08:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.928551 -0.255069 -1.202027 2 6 0 1.798736 -0.381741 0.583580 3 6 0 2.871840 -0.794339 1.370079 4 6 0 0.573402 -0.069590 1.170596 5 6 0 2.716787 -0.896042 2.742658 6 6 0 0.426572 -0.172283 2.546304 7 6 0 1.495142 -0.585034 3.329220 8 8 0 -0.742416 0.127763 -1.743399 9 14 0 -2.262343 0.554365 -1.579807 10 1 0 0.690192 0.473140 -1.648244 11 6 0 1.767479 -1.873214 -2.028565 12 6 0 3.654235 0.068522 -1.720423 13 6 0 -2.715204 1.041522 0.189240 14 6 0 -3.365149 0.164315 1.061124 15 6 0 -2.332545 2.287445 0.694802 16 6 0 -3.617416 0.512222 2.383763 17 6 0 -2.576461 2.644746 2.014747 18 6 0 -3.221003 1.753606 2.863947 19 1 0 -3.684649 -0.803834 0.691639 20 1 0 -1.831478 2.997578 0.042794 21 1 0 -4.127438 -0.183090 3.039844 22 1 0 -2.269894 3.617213 2.380714 23 1 0 -3.418984 2.028563 3.892798 24 1 0 3.626905 0.820428 -2.510876 25 1 0 4.253553 0.467635 -0.903959 26 6 0 2.961388 -1.928622 -2.989517 27 6 0 4.146499 -1.280746 -2.269384 28 1 0 1.380179 -0.664272 4.402749 29 1 0 3.827032 -1.036271 0.917979 30 1 0 -0.255085 0.239290 0.547395 31 1 0 3.177734 -2.954058 -3.287711 32 1 0 2.732566 -1.362905 -3.895948 33 1 0 4.462696 -1.922441 -1.442675 34 1 0 1.819986 -2.665712 -1.280663 35 1 0 0.791046 -1.908088 -2.507851 36 1 0 3.548326 -1.216496 3.356670 37 1 0 -0.527361 0.074193 2.996070 38 1 0 5.004332 -1.144528 -2.927534 39 8 0 -3.333337 -0.669016 -1.935969 40 1 0 -2.943435 -1.386224 -2.440456 41 1 0 -2.624275 1.726555 -2.424669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794795 0.000000 3 C 2.792192 1.392972 0.000000 4 C 2.738644 1.394084 2.418238 0.000000 5 C 4.073414 2.401862 1.385048 2.783613 0.000000 6 C 4.038908 2.403954 2.783845 1.387327 2.409868 7 C 4.563871 2.769844 2.403609 2.403111 1.390394 8 O 2.752037 3.483084 4.858689 3.203387 5.756645 9 Si 4.285032 4.695626 6.072946 3.999436 6.751231 10 H 1.504305 2.634526 3.934002 2.872987 5.026109 11 C 1.824144 3.008117 3.732877 3.861802 4.961918 12 C 1.830691 2.992330 3.302707 4.227126 4.661361 13 C 5.018091 4.749403 5.998318 3.607292 6.307187 14 C 5.772434 5.214588 6.317793 3.947009 6.398582 15 C 5.312182 4.919797 6.085969 3.771806 6.310630 16 C 6.648637 5.777069 6.696648 4.401503 6.498779 17 C 6.249136 5.509103 6.475098 4.242859 6.409798 18 C 6.861838 5.912492 6.770997 4.537509 6.503283 19 H 5.949380 5.500668 6.591503 4.347356 6.722615 20 H 5.125145 4.989058 6.185590 4.057450 6.567819 21 H 7.394164 6.418118 7.221609 5.060125 6.887672 22 H 6.742221 5.981227 6.849861 4.810534 6.735537 23 H 7.730999 6.632126 7.342162 5.267995 6.893752 24 H 2.398788 3.789864 4.270762 4.865105 5.601268 25 H 2.452912 2.993382 2.944989 4.258627 4.185580 26 C 2.657565 4.063450 4.505630 5.144416 5.829570 27 C 2.666562 3.802578 3.886778 5.105623 5.226150 28 H 5.646386 3.852411 3.382167 3.383984 2.143861 29 H 2.951089 2.157363 1.084121 3.403586 2.140506 30 H 2.841326 2.145966 3.394534 1.081747 3.865253 31 H 3.632502 4.848231 5.143245 5.914322 6.388525 32 H 3.021746 4.679839 5.298463 5.657254 6.655021 33 H 3.043013 3.684582 3.422721 5.038734 4.649592 34 H 2.414367 2.948284 3.410993 3.781864 4.485878 35 H 2.394069 3.591952 4.539657 4.118060 5.683359 36 H 4.932518 3.383476 2.140652 3.865810 1.082201 37 H 4.874826 3.382116 3.866880 2.136517 3.395595 38 H 3.637161 4.815144 4.810367 6.130522 6.119288 39 O 5.328930 5.724406 7.032061 5.027193 7.651477 40 H 5.152618 5.713314 6.977674 5.209737 7.690452 41 H 5.113699 5.749565 7.138789 5.135875 7.880750 6 7 8 9 10 6 C 0.000000 7 C 1.387503 0.000000 8 O 4.456243 5.589830 0.000000 9 Si 4.978260 6.286133 1.587114 0.000000 10 H 4.252093 5.151973 1.476721 2.954445 0.000000 11 C 5.061682 5.517195 3.222546 4.725885 2.609707 12 C 5.355441 5.530615 4.397110 5.938157 2.992403 13 C 4.110940 5.498379 2.908941 1.889956 3.911026 14 C 4.086099 5.415553 3.839975 2.888396 4.886904 15 C 4.134132 5.462827 3.624577 2.860479 4.233025 16 C 4.104729 5.313766 5.044492 4.189019 5.900346 17 C 4.151676 5.360716 4.880839 4.170034 5.366973 18 C 4.136997 5.284670 5.478539 4.701506 6.107119 19 H 4.554204 5.816781 3.931160 3.004517 5.122982 20 H 4.627566 5.890849 3.551391 2.964417 3.948571 21 H 4.580688 5.644351 5.868085 5.036228 6.754137 22 H 4.653883 5.721367 5.614067 5.006678 5.905912 23 H 4.630882 5.594385 6.522558 5.784503 7.071620 24 H 6.066520 6.373888 4.489963 5.968326 3.080426 25 H 5.192263 5.161080 5.077389 6.551427 3.640266 26 C 6.336824 6.624314 4.415846 5.953140 3.567325 27 C 6.185256 6.233624 5.114885 6.701970 3.925301 28 H 2.144250 1.082571 6.550409 7.109432 6.195507 29 H 3.867951 3.384584 5.414588 6.771229 4.324764 30 H 2.151670 3.388415 2.344710 2.941657 2.401888 31 H 7.024450 7.226836 5.220162 6.694804 4.541079 32 H 6.945343 7.371523 4.350983 5.830056 3.548877 33 H 5.938459 5.776331 5.602406 7.167951 4.473572 34 H 4.775402 5.068112 3.818839 5.208051 3.356180 35 H 5.356337 6.026410 2.660936 4.030896 2.533642 36 H 3.390048 2.148270 6.799132 7.827428 6.006078 37 H 1.083064 2.153158 4.744647 4.917253 4.817805 38 H 7.201670 7.195444 6.003833 7.583349 4.781761 39 O 5.871493 7.144472 2.717501 1.664494 4.192385 40 H 6.139900 7.323389 2.760893 2.229459 4.157893 41 H 6.133826 7.444480 2.561574 1.489569 3.627613 11 12 13 14 15 11 C 0.000000 12 C 2.724911 0.000000 13 C 5.788678 6.720363 0.000000 14 C 6.327841 7.551021 1.397176 0.000000 15 C 6.444999 6.826306 1.397979 2.389172 0.000000 16 C 7.359078 8.361705 2.431065 1.390702 2.766748 17 C 7.458563 7.707788 2.433527 2.771996 1.389034 18 C 7.872449 8.433555 2.813708 2.407653 2.404065 19 H 6.186176 7.774205 2.144194 1.084395 3.374048 20 H 6.400596 6.463849 2.151412 3.378834 1.086495 21 H 7.955837 9.125672 3.408816 2.148746 3.850248 22 H 8.117075 8.031676 3.411018 3.855309 2.148140 23 H 8.785545 9.240153 3.896908 3.390678 3.387410 24 H 3.308443 1.091295 6.896510 7.878990 6.924128 25 H 3.595119 1.088617 7.077288 7.873892 7.017438 26 C 1.533596 2.465608 7.151919 7.798279 7.705528 27 C 2.463483 1.537598 7.649884 8.342981 7.968462 28 H 6.555406 6.572789 6.118460 5.862692 6.020450 29 H 3.691119 2.865587 6.902835 7.293104 7.002662 30 H 3.897308 4.522714 2.612285 3.153099 2.921046 31 H 2.177726 3.437941 7.923418 8.452569 8.584692 32 H 2.163083 2.762493 7.221373 8.005441 7.749541 33 H 2.758602 2.166723 7.935393 8.479310 8.274493 34 H 1.090948 3.321731 6.039217 6.354419 6.758679 35 H 1.088279 3.567195 5.316793 5.857166 6.133213 36 H 5.709944 5.238259 7.373131 7.414331 7.344916 37 H 5.857102 6.303259 3.687909 3.435866 3.667834 38 H 3.437491 2.179764 8.607225 9.363262 8.872966 39 O 5.241850 7.029693 2.797239 3.110952 4.082059 40 H 4.753895 6.794408 3.586271 3.852671 4.868149 41 H 5.692340 6.531824 2.703712 3.891046 3.182893 16 17 18 19 20 16 C 0.000000 17 C 2.401545 0.000000 18 C 1.388795 1.389499 0.000000 19 H 2.144716 3.856345 3.387386 0.000000 20 H 3.853142 2.137309 3.381886 4.278548 0.000000 21 H 1.083524 3.384230 2.145543 2.468897 4.936638 22 H 3.384789 1.083332 2.147361 4.939652 2.458053 23 H 2.148453 2.148628 1.083205 4.282577 4.275710 24 H 8.748295 7.892475 8.755192 8.145744 6.407430 25 H 8.530138 7.740010 8.468756 8.196195 6.657669 26 C 8.838016 8.753636 9.275980 7.680226 7.512252 27 C 9.227398 8.886026 9.478315 8.385820 7.706259 28 H 5.516919 5.683939 5.420786 6.280469 6.537055 29 H 7.743782 7.467096 7.825918 7.518684 7.004043 30 H 3.840834 3.650772 4.056629 3.587592 3.216798 31 H 9.505513 9.621509 10.047329 8.218941 8.462059 32 H 9.125412 8.898503 9.531726 7.908170 7.440296 33 H 9.265927 9.075389 9.544607 8.496222 8.125873 34 H 7.286469 7.641299 7.881607 6.136577 6.867138 35 H 7.015720 7.247227 7.639421 5.611413 6.119557 36 H 7.435245 7.363625 7.408650 7.719365 7.594899 37 H 3.180445 3.430678 3.177041 4.006220 4.355312 38 H 10.261054 9.810870 10.468838 9.418751 8.526910 39 O 4.487328 5.211722 5.377816 2.654416 4.428882 40 H 5.227947 6.019321 6.170272 3.270870 5.159525 41 H 5.057860 4.533628 5.322244 4.151944 2.886590 21 22 23 24 25 21 H 0.000000 22 H 4.281032 0.000000 23 H 2.474034 2.476008 0.000000 24 H 9.588919 8.156095 9.597457 0.000000 25 H 9.285367 7.953885 9.182222 1.760492 0.000000 26 C 9.468450 9.325341 10.185024 2.868673 3.429474 27 C 9.891956 9.315766 10.303424 2.177895 2.220964 28 H 5.694110 5.978526 5.526606 7.419590 6.139922 29 H 8.276704 7.808137 8.411153 3.904411 2.400648 30 H 4.624481 4.339456 4.939987 4.976001 4.741982 31 H 10.053942 10.246428 10.950018 3.879686 4.306697 32 H 9.826333 9.445775 10.488478 2.735911 3.823124 33 H 9.844222 9.520180 10.305269 3.059890 2.458946 34 H 7.758998 8.343138 8.731994 4.114796 3.985225 35 H 7.612097 7.987263 8.613355 3.935340 4.495051 36 H 7.751494 7.626855 7.704625 6.211548 4.635364 37 H 3.609524 3.996008 3.603494 6.938389 6.182407 38 H 10.950945 10.186561 11.293258 2.435562 2.693992 39 O 5.062158 6.175470 6.423301 7.141003 7.740667 40 H 5.734377 6.980811 7.210896 6.931352 7.589088 41 H 5.980564 5.176088 6.374414 6.317100 7.155555 26 27 28 29 30 26 C 0.000000 27 C 1.530628 0.000000 28 H 7.664490 7.249133 0.000000 29 H 4.100507 3.212649 4.274236 0.000000 30 H 5.249313 5.442306 4.284188 4.292792 0.000000 31 H 1.089607 2.185284 8.222986 4.667689 6.057207 32 H 1.092709 2.156772 8.437145 4.947569 5.588952 33 H 2.155617 1.093253 6.727100 2.600394 5.557959 34 H 2.183182 2.882423 6.041553 3.393720 4.010829 35 H 2.223243 3.421913 7.046315 4.659784 3.878163 36 H 6.412933 5.658129 2.469837 2.461173 4.947451 37 H 7.211788 7.169786 2.482496 4.950993 2.469291 38 H 2.189124 1.089768 8.191348 4.023148 6.453801 39 O 6.505393 7.512212 7.899152 7.716915 4.058048 40 H 5.955048 7.092782 8.126765 7.565763 4.335524 41 H 6.699179 7.410219 8.268334 7.773408 4.081444 31 32 33 34 35 31 H 0.000000 32 H 1.760651 0.000000 33 H 2.473766 3.053683 0.000000 34 H 2.440259 3.061017 2.750021 0.000000 35 H 2.720021 2.448170 3.823064 1.771639 0.000000 36 H 6.877809 7.299820 4.936409 5.156767 6.517170 37 H 7.898350 7.758368 6.970628 5.595316 5.996731 38 H 2.596263 2.479201 1.761626 3.894386 4.302434 39 O 7.031548 6.412345 7.911544 5.565336 4.344293 40 H 6.375316 5.859692 7.492254 5.066793 3.771370 41 H 7.504418 6.356506 8.031478 6.352340 4.988182 36 37 38 39 40 36 H 0.000000 37 H 4.290354 0.000000 38 H 6.451074 8.195974 0.000000 39 O 8.698796 5.722838 8.409877 0.000000 40 H 8.705081 6.125850 7.966346 0.959644 0.000000 41 H 8.954688 6.042496 8.166495 2.545654 3.129138 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005977 0.1944026 0.1456345 Leave Link 202 at Tue Feb 27 21:08:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9759078671 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028557435 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.9730521236 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3440 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 382.858 Ang**2 GePol: Cavity volume = 481.175 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145142619 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.9585378617 Hartrees. Leave Link 301 at Tue Feb 27 21:08:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.62D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 21:08:59 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:08:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000257 -0.000188 0.000018 Rot= 1.000000 0.000021 -0.000013 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17409229667 Leave Link 401 at Tue Feb 27 21:09:07 2018, MaxMem= 3087007744 cpu: 87.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35500800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2208 91. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 6.97D-15 for 1598 1582. E= -1403.67784636611 DIIS: error= 5.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67784636611 IErMin= 1 ErrMin= 5.88D-04 ErrMax= 5.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=4.13D-03 OVMax= 1.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.24D-05 CP: 1.00D+00 E= -1403.67851286932 Delta-E= -0.000666503207 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67851286932 IErMin= 2 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.236D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.236D-01 0.976D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.07D-03 DE=-6.67D-04 OVMax= 4.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.08D+00 E= -1403.67852895043 Delta-E= -0.000016081112 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67852895043 IErMin= 2 ErrMin= 1.95D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: -0.675D-01 0.580D+00 0.487D+00 Coeff-En: 0.000D+00 0.352D+00 0.648D+00 Coeff: -0.281D-01 0.447D+00 0.581D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=2.68D-03 DE=-1.61D-05 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 9.99D-01 1.20D+00 6.10D-01 E= -1403.67856061444 Delta-E= -0.000031664008 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67856061444 IErMin= 4 ErrMin= 9.57D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01-0.143D-01 0.308D+00 0.723D+00 Coeff: -0.167D-01-0.143D-01 0.308D+00 0.723D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=6.40D-04 DE=-3.17D-05 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 9.99D-01 1.20D+00 8.20D-01 8.66D-01 E= -1403.67856829068 Delta-E= -0.000007676244 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67856829068 IErMin= 5 ErrMin= 7.89D-06 ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.575D-01 0.524D-01 0.234D+00 0.771D+00 Coeff: 0.386D-03-0.575D-01 0.524D-01 0.234D+00 0.771D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=7.11D-05 DE=-7.68D-06 OVMax= 1.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 9.99D-01 1.21D+00 8.36D-01 9.38D-01 1.02D+00 E= -1403.67856848572 Delta-E= -0.000000195038 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67856848572 IErMin= 6 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.197D-01-0.163D-01 0.396D-02 0.290D+00 0.740D+00 Coeff: 0.193D-02-0.197D-01-0.163D-01 0.396D-02 0.290D+00 0.740D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=6.15D-05 DE=-1.95D-07 OVMax= 6.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 9.99D-01 1.21D+00 8.41D-01 9.58D-01 1.07D+00 CP: 1.04D+00 E= -1403.67856850949 Delta-E= -0.000000023769 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67856850949 IErMin= 7 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.210D-02-0.120D-01-0.222D-01 0.441D-01 0.298D+00 Coeff-Com: 0.693D+00 Coeff: 0.705D-03-0.210D-02-0.120D-01-0.222D-01 0.441D-01 0.298D+00 Coeff: 0.693D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.23D-05 DE=-2.38D-08 OVMax= 2.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.99D-01 1.21D+00 8.41D-01 9.58D-01 1.09D+00 CP: 1.10D+00 9.95D-01 E= -1403.67856851226 Delta-E= -0.000000002776 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67856851226 IErMin= 8 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04 0.195D-02-0.289D-02-0.104D-01-0.190D-01 0.262D-01 Coeff-Com: 0.274D+00 0.730D+00 Coeff: 0.257D-04 0.195D-02-0.289D-02-0.104D-01-0.190D-01 0.262D-01 Coeff: 0.274D+00 0.730D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=4.91D-06 DE=-2.78D-09 OVMax= 6.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 9.99D-01 1.21D+00 8.41D-01 9.58D-01 1.09D+00 CP: 1.11D+00 1.10D+00 1.24D+00 E= -1403.67856851243 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67856851243 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-04 0.109D-02 0.261D-03-0.170D-02-0.135D-01-0.257D-01 Coeff-Com: 0.285D-01 0.291D+00 0.720D+00 Coeff: -0.744D-04 0.109D-02 0.261D-03-0.170D-02-0.135D-01-0.257D-01 Coeff: 0.285D-01 0.291D+00 0.720D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.93D-06 DE=-1.67D-10 OVMax= 2.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 9.99D-01 1.21D+00 8.41D-01 9.58D-01 1.09D+00 CP: 1.11D+00 1.14D+00 1.36D+00 1.11D+00 E= -1403.67856851250 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67856851250 IErMin=10 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.243D-03 0.331D-03 0.220D-03-0.353D-02-0.109D-01 Coeff-Com: -0.108D-01 0.459D-01 0.252D+00 0.727D+00 Coeff: -0.286D-04 0.243D-03 0.331D-03 0.220D-03-0.353D-02-0.109D-01 Coeff: -0.108D-01 0.459D-01 0.252D+00 0.727D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=4.63D-07 DE=-7.41D-11 OVMax= 6.01D-07 Error on total polarization charges = 0.00957 SCF Done: E(RM062X) = -1403.67856851 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0035 KE= 1.398736672398D+03 PE=-6.907156436776D+03 EE= 2.301782658003D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Tue Feb 27 21:26:18 2018, MaxMem= 3087007744 cpu: 12312.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49077539D+02 Leave Link 801 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 21:26:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Tue Feb 27 21:26:39 2018, MaxMem= 3087007744 cpu: 236.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 21:26:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:30:37 2018, MaxMem= 3087007744 cpu: 2847.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.14837906D+00-1.18726144D+00 3.82608903D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004474515 0.003402575 -0.002221981 2 6 0.001162846 -0.001535397 0.000139260 3 6 0.000247369 -0.000376899 0.000859388 4 6 0.001126725 -0.000471126 0.000407282 5 6 0.000173343 0.000085722 0.000741487 6 6 0.000176428 -0.000108593 0.000159285 7 6 0.000083973 -0.000036501 0.000423421 8 8 0.004496942 0.002637678 -0.001676369 9 14 -0.001833529 0.002271193 0.000935416 10 1 -0.007803883 -0.002696748 0.000016566 11 6 0.001792611 -0.002366624 0.001520941 12 6 -0.000051094 0.000016477 -0.000424039 13 6 0.000563032 -0.000174104 -0.000004380 14 6 0.000093743 -0.000147437 -0.000163826 15 6 0.000154153 0.000057766 -0.000143967 16 6 -0.000016802 0.000000654 -0.000208267 17 6 -0.000050079 -0.000020923 -0.000141117 18 6 -0.000002175 -0.000035603 -0.000207204 19 1 0.000018164 -0.000021880 0.000020286 20 1 0.000029136 0.000016240 0.000021199 21 1 0.000007093 -0.000006933 -0.000029044 22 1 0.000003871 -0.000008210 -0.000022258 23 1 0.000011119 -0.000010311 -0.000015979 24 1 0.000094597 0.000029469 -0.000006589 25 1 -0.000025381 -0.000022751 0.000011706 26 6 0.000449085 -0.000270670 0.000113777 27 6 0.000192329 0.000468754 -0.000155502 28 1 -0.000012638 0.000007036 0.000033724 29 1 0.000001788 -0.000059761 0.000046832 30 1 0.000062580 0.000057863 0.000210136 31 1 0.000125329 0.000016651 -0.000109048 32 1 -0.000043326 0.000037859 0.000057640 33 1 -0.000017785 0.000046718 0.000017100 34 1 0.000217565 -0.000381125 -0.000081518 35 1 0.000223060 -0.000375846 -0.000017745 36 1 -0.000000967 0.000018200 0.000098538 37 1 0.000016771 0.000002402 0.000016917 38 1 0.000035589 -0.000028713 -0.000027639 39 8 0.002677922 0.000149322 0.000125482 40 1 -0.000224933 -0.000072117 -0.000200255 41 1 0.000319944 -0.000094306 -0.000119656 ------------------------------------------------------------------- Cartesian Forces: Max 0.007803883 RMS 0.001181341 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:30:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 300 Point Number: 5 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.928551 -0.255069 -1.202027 2 6 1.798736 -0.381741 0.583580 3 6 2.871840 -0.794339 1.370079 4 6 0.573402 -0.069590 1.170596 5 6 2.716787 -0.896042 2.742658 6 6 0.426572 -0.172283 2.546304 7 6 1.495142 -0.585034 3.329220 8 8 -0.742416 0.127763 -1.743399 9 14 -2.262343 0.554365 -1.579807 10 1 0.690192 0.473140 -1.648244 11 6 1.767479 -1.873214 -2.028565 12 6 3.654235 0.068522 -1.720423 13 6 -2.715204 1.041522 0.189240 14 6 -3.365149 0.164315 1.061124 15 6 -2.332545 2.287445 0.694802 16 6 -3.617416 0.512222 2.383763 17 6 -2.576461 2.644746 2.014747 18 6 -3.221003 1.753606 2.863947 19 1 -3.684649 -0.803834 0.691639 20 1 -1.831478 2.997578 0.042794 21 1 -4.127438 -0.183090 3.039844 22 1 -2.269894 3.617213 2.380714 23 1 -3.418984 2.028563 3.892798 24 1 3.626905 0.820428 -2.510876 25 1 4.253553 0.467635 -0.903959 26 6 2.961388 -1.928622 -2.989517 27 6 4.146499 -1.280746 -2.269384 28 1 1.380179 -0.664272 4.402749 29 1 3.827032 -1.036271 0.917979 30 1 -0.255085 0.239290 0.547395 31 1 3.177734 -2.954058 -3.287711 32 1 2.732566 -1.362905 -3.895948 33 1 4.462696 -1.922441 -1.442675 34 1 1.819986 -2.665712 -1.280663 35 1 0.791046 -1.908088 -2.507851 36 1 3.548326 -1.216496 3.356670 37 1 -0.527361 0.074193 2.996070 38 1 5.004332 -1.144528 -2.927534 39 8 -3.333337 -0.669016 -1.935969 40 1 -2.943435 -1.386224 -2.440456 41 1 -2.624275 1.726555 -2.424669 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11638 NET REACTION COORDINATE UP TO THIS POINT = 0.58190 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. Point Number 6 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:30:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.927432 -0.254118 -1.202606 2 6 0 1.799421 -0.382659 0.583662 3 6 0 2.871972 -0.794556 1.370585 4 6 0 0.574068 -0.069867 1.170846 5 6 0 2.716883 -0.895993 2.743094 6 6 0 0.426668 -0.172347 2.546399 7 6 0 1.495188 -0.585060 3.329465 8 8 0 -0.740338 0.128902 -1.744119 9 14 0 -2.262812 0.554933 -1.579556 10 1 0 0.636304 0.450191 -1.646424 11 6 0 1.768511 -1.874579 -2.027690 12 6 0 3.654274 0.068473 -1.720631 13 6 0 -2.714863 1.041420 0.189236 14 6 0 -3.365095 0.164232 1.061024 15 6 0 -2.332451 2.287482 0.694716 16 6 0 -3.617426 0.512227 2.383636 17 6 0 -2.576489 2.644734 2.014664 18 6 0 -3.221002 1.753586 2.863823 19 1 0 -3.684523 -0.803996 0.691786 20 1 0 -1.831258 2.997707 0.042950 21 1 0 -4.127390 -0.183144 3.039637 22 1 0 -2.269857 3.617162 2.380557 23 1 0 -3.418899 2.028489 3.892687 24 1 0 3.627623 0.820575 -2.510861 25 1 0 4.253439 0.467400 -0.903881 26 6 0 2.961642 -1.928776 -2.989453 27 6 0 4.146631 -1.280505 -2.269480 28 1 0 1.380087 -0.664229 4.402986 29 1 0 3.827027 -1.036695 0.918299 30 1 0 -0.254681 0.239738 0.548897 31 1 0 3.178597 -2.953916 -3.288487 32 1 0 2.732278 -1.362626 -3.895542 33 1 0 4.462565 -1.922150 -1.442586 34 1 0 1.821482 -2.668433 -1.281314 35 1 0 0.792651 -1.910719 -2.508042 36 1 0 3.548305 -1.216370 3.357365 37 1 0 -0.527241 0.074208 2.996198 38 1 0 5.004585 -1.144777 -2.927737 39 8 0 -3.332137 -0.668938 -1.935922 40 1 0 -2.945121 -1.386766 -2.441857 41 1 0 -2.621881 1.725913 -2.425611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795456 0.000000 3 C 2.793840 1.392578 0.000000 4 C 2.738397 1.394314 2.417733 0.000000 5 C 4.074774 2.401748 1.384962 2.783182 0.000000 6 C 4.039061 2.404374 2.783737 1.387218 2.409862 7 C 4.564650 2.770011 2.403463 2.402816 1.390342 8 O 2.748989 3.482906 4.858286 3.203778 5.756550 9 Si 4.284250 4.696842 6.073751 4.000371 6.751877 10 H 1.536242 2.649484 3.956002 2.865544 5.040723 11 C 1.825353 3.007647 3.732606 3.861905 4.961594 12 C 1.831502 2.992285 3.303398 4.226990 4.661945 13 C 5.016627 4.749982 5.998259 3.607712 6.307109 14 C 5.771471 5.215284 6.317919 3.947641 6.398741 15 C 5.310948 4.920808 6.086195 3.772485 6.310795 16 C 6.647847 5.777799 6.696733 4.402081 6.498905 17 C 6.248158 5.510124 6.475283 4.243477 6.409926 18 C 6.860984 5.913318 6.771050 4.538030 6.503332 19 H 5.948540 5.501169 6.591546 4.347878 6.722673 20 H 5.123819 4.990097 6.185810 4.058047 6.567896 21 H 7.393411 6.418622 7.221539 5.060526 6.887682 22 H 6.741150 5.982175 6.849942 4.810976 6.735546 23 H 7.730172 6.632808 7.342046 5.268330 6.893619 24 H 2.399406 3.790273 4.271450 4.865393 5.601794 25 H 2.453596 2.992923 2.945196 4.258041 4.185722 26 C 2.658362 4.063051 4.506043 5.144330 5.829977 27 C 2.667683 3.802097 3.887284 5.105359 5.226655 28 H 5.647162 3.852578 3.382035 3.383735 2.143824 29 H 2.952816 2.156602 1.084124 3.402981 2.140582 30 H 2.841350 2.146607 3.394244 1.081435 3.864528 31 H 3.633899 4.848405 5.144298 5.914977 6.389694 32 H 3.021336 4.679084 5.298520 5.656623 6.655033 33 H 3.044144 3.683483 3.422775 5.037994 4.649765 34 H 2.417920 2.950150 3.412845 3.784399 4.487666 35 H 2.395040 3.592657 4.540170 4.119554 5.683904 36 H 4.934216 3.383355 2.140711 3.865413 1.082235 37 H 4.874749 3.382663 3.866784 2.136715 3.395540 38 H 3.638437 4.814959 4.811057 6.130522 6.119950 39 O 5.326622 5.723910 7.031340 5.026861 7.650843 40 H 5.153679 5.716001 6.980257 5.212536 7.693039 41 H 5.110041 5.748888 7.137668 5.135506 7.879867 6 7 8 9 10 6 C 0.000000 7 C 1.387537 0.000000 8 O 4.456590 5.590042 0.000000 9 Si 4.978528 6.286544 1.589499 0.000000 10 H 4.243968 5.154503 1.417009 2.901777 0.000000 11 C 5.061662 5.516945 3.223147 4.728099 2.613774 12 C 5.355649 5.531024 4.395091 5.938725 3.042920 13 C 4.110798 5.498273 2.910206 1.889351 3.866460 14 C 4.086207 5.415682 3.841799 2.887964 4.839755 15 C 4.134275 5.462987 3.625218 2.859876 4.203579 16 C 4.104855 5.313892 5.046081 4.188520 5.859987 17 C 4.151824 5.360861 4.881527 4.169422 5.342436 18 C 4.137086 5.284746 5.479637 4.700906 6.076181 19 H 4.554170 5.816760 3.933466 3.004488 5.070479 20 H 4.627605 5.890895 3.551585 2.964103 3.928445 21 H 4.580704 5.644371 5.869737 5.035708 6.712157 22 H 4.653937 5.721421 5.614297 5.005975 5.889995 23 H 4.630828 5.594293 6.523549 5.783887 7.043965 24 H 6.066950 6.374363 4.488362 5.969516 3.135671 25 H 5.192097 5.161089 5.075272 6.551772 3.692605 26 C 6.336938 6.624559 4.414697 5.954119 3.587535 27 C 6.185372 6.233938 5.113208 6.702670 3.963068 28 H 2.144265 1.082572 6.550737 7.109703 6.196007 29 H 3.867848 3.384549 5.413678 6.771905 4.355382 30 H 2.150364 3.387314 2.346501 2.943170 2.378566 31 H 7.025392 7.227907 5.219856 6.696372 4.554950 32 H 6.944869 7.371278 4.348832 5.830244 3.569026 33 H 5.938204 5.776297 5.600708 7.168360 4.506642 34 H 4.777796 5.070128 3.821282 5.211573 3.356154 35 H 5.357541 6.027223 2.663398 4.034523 2.518080 36 H 3.390024 2.148166 6.799070 7.828140 6.024539 37 H 1.083075 2.153119 4.745419 4.917400 4.800952 38 H 7.202021 7.195953 6.002279 7.584304 4.823647 39 O 5.870811 7.143837 2.718595 1.663825 4.133374 40 H 6.142187 7.325792 2.764987 2.231435 4.102892 41 H 6.133346 7.443908 2.560289 1.488602 3.584741 11 12 13 14 15 11 C 0.000000 12 C 2.725039 0.000000 13 C 5.789513 6.720129 0.000000 14 C 6.328571 7.551047 1.397238 0.000000 15 C 6.446095 6.826330 1.398006 2.389294 0.000000 16 C 7.359685 8.361791 2.431061 1.390710 2.766793 17 C 7.459480 7.707916 2.433505 2.772042 1.389045 18 C 7.873102 8.433638 2.813676 2.407674 2.404079 19 H 6.186864 7.774246 2.144378 1.084360 3.374218 20 H 6.401957 6.463876 2.151561 3.379010 1.086467 21 H 7.956155 9.125665 3.408749 2.148645 3.850254 22 H 8.117899 8.031704 3.410918 3.855313 2.148028 23 H 8.786013 9.240172 3.896860 3.390673 3.387398 24 H 3.309624 1.091252 6.896842 7.879546 6.924596 25 H 3.594813 1.088679 7.076837 7.873678 7.017275 26 C 1.533456 2.465492 7.151841 7.798374 7.705670 27 C 2.463096 1.537332 7.649622 8.342993 7.968405 28 H 6.555106 6.573238 6.118296 5.862748 6.020532 29 H 3.690310 2.866215 6.902639 7.293094 7.002808 30 H 3.899031 4.523275 2.612383 3.153197 2.920898 31 H 2.177824 3.437917 7.924023 8.453460 8.585442 32 H 2.163288 2.761949 7.220540 8.004798 7.748886 33 H 2.757269 2.166384 7.934800 8.478992 8.274134 34 H 1.090910 3.323068 6.041850 6.356974 6.761726 35 H 1.088277 3.567366 5.319125 5.859224 6.135863 36 H 5.709616 5.239092 7.373054 7.414468 7.345064 37 H 5.857278 6.303458 3.687848 3.436047 3.667994 38 H 3.437277 2.180004 8.607256 9.363507 8.873256 39 O 5.242004 7.028519 2.796900 3.110779 4.081672 40 H 4.756871 6.796315 3.587723 3.853848 4.869656 41 H 5.691875 6.529490 2.704553 3.892022 3.183641 16 17 18 19 20 16 C 0.000000 17 C 2.401516 0.000000 18 C 1.388778 1.389465 0.000000 19 H 2.144598 3.856356 3.387303 0.000000 20 H 3.853157 2.137198 3.381797 4.278846 0.000000 21 H 1.083485 3.384192 2.145547 2.468601 4.936615 22 H 3.384756 1.083290 2.147356 4.939622 2.457743 23 H 2.148418 2.148577 1.083188 4.282440 4.275566 24 H 8.748824 7.892968 8.755650 8.146390 6.407904 25 H 8.529964 7.739935 8.468597 8.195965 6.657512 26 C 8.838140 8.753803 9.276083 7.680375 7.512495 27 C 9.227457 8.886041 9.478319 8.385889 7.706204 28 H 5.516970 5.683997 5.420782 6.280352 6.537004 29 H 7.743788 7.467259 7.825948 7.518567 7.004201 30 H 3.840387 3.650106 4.055821 3.587982 3.216826 31 H 9.506475 9.622334 10.048202 8.219924 8.462797 32 H 9.124795 8.897892 9.531073 7.907654 7.439763 33 H 9.265658 9.075091 9.544286 8.495932 8.125516 34 H 7.289045 7.644303 7.884356 6.138839 6.870322 35 H 7.017689 7.249698 7.641563 5.613272 6.122507 36 H 7.435314 7.363700 7.408626 7.719402 7.594964 37 H 3.180619 3.430806 3.177134 4.006243 4.355339 38 H 10.261356 9.811239 10.469144 9.419007 8.527245 39 O 4.487218 5.211387 5.377595 2.654669 4.428640 40 H 5.229106 6.020752 6.171560 3.272011 5.161255 41 H 5.058953 4.534571 5.323329 4.153049 2.887271 21 22 23 24 25 21 H 0.000000 22 H 4.281021 0.000000 23 H 2.474060 2.476028 0.000000 24 H 9.589354 8.156417 9.597810 0.000000 25 H 9.285086 7.953736 9.181984 1.760330 0.000000 26 C 9.468449 9.325396 10.185043 2.869061 3.429287 27 C 9.891933 9.315648 10.303348 2.177652 2.220685 28 H 5.694073 5.978513 5.526428 7.420063 6.139997 29 H 8.276556 7.808238 8.411052 3.904914 2.400931 30 H 4.623904 4.338537 4.938911 4.977125 4.741891 31 H 10.054838 10.247086 10.950825 3.879833 4.306627 32 H 9.825626 9.445055 10.487762 2.735937 3.822691 33 H 9.843870 9.519763 10.304861 3.059555 2.458432 34 H 7.761208 8.346080 8.734584 4.116686 3.986266 35 H 7.613676 7.989669 8.615326 3.936628 4.495090 36 H 7.751438 7.626807 7.704389 6.212206 4.635785 37 H 3.609597 3.996029 3.603414 6.938852 6.182242 38 H 10.951131 10.186832 11.293489 2.435655 2.694314 39 O 5.062076 6.175037 6.423109 7.140551 7.739337 40 H 5.735263 6.982188 7.212134 6.933836 7.590952 41 H 5.981638 5.176871 6.375553 6.315316 7.153289 26 27 28 29 30 26 C 0.000000 27 C 1.530626 0.000000 28 H 7.664760 7.249508 0.000000 29 H 4.100637 3.213024 4.274259 0.000000 30 H 5.250438 5.442971 4.282946 4.292561 0.000000 31 H 1.089680 2.185353 8.224115 4.668323 6.059071 32 H 1.092763 2.156668 8.436928 4.947502 5.589502 33 H 2.155367 1.093286 6.727165 2.600330 5.558072 34 H 2.182841 2.882557 6.043421 3.394566 4.014671 35 H 2.221847 3.421003 7.047065 4.659524 3.881526 36 H 6.413563 5.658930 2.469686 2.461506 4.946761 37 H 7.211953 7.169916 2.482387 4.950901 2.467990 38 H 2.189082 1.089867 8.191911 4.023719 6.454746 39 O 6.504520 7.511142 7.898534 7.715923 4.058418 40 H 5.956801 7.094642 8.129044 7.568037 4.339192 41 H 6.697044 7.407812 8.267906 7.771883 4.081673 31 32 33 34 35 31 H 0.000000 32 H 1.760659 0.000000 33 H 2.473957 3.053515 0.000000 34 H 2.439673 3.060861 2.749230 0.000000 35 H 2.718473 2.446980 3.821464 1.771295 0.000000 36 H 6.879178 7.300133 4.936955 5.158270 6.517572 37 H 7.899369 7.757902 6.970395 5.597829 5.998225 38 H 2.595642 2.479413 1.761751 3.894147 4.301535 39 O 7.031374 6.410807 7.910202 5.566532 4.345483 40 H 6.377512 5.860600 7.493929 5.070506 3.774897 41 H 7.502727 6.353487 8.028952 6.353202 4.989080 36 37 38 39 40 36 H 0.000000 37 H 4.290234 0.000000 38 H 6.452006 8.196343 0.000000 39 O 8.698221 5.722370 8.408987 0.000000 40 H 8.707731 6.128052 7.968216 0.959702 0.000000 41 H 8.953828 6.042488 8.164312 2.545500 3.129460 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005675 0.1944116 0.1456360 Leave Link 202 at Tue Feb 27 21:30:38 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9406660485 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028549035 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.9378111450 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 382.882 Ang**2 GePol: Cavity volume = 481.213 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145244345 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.9232867105 Hartrees. Leave Link 301 at Tue Feb 27 21:30:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88786. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.62D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 21:30:41 2018, MaxMem= 3087007744 cpu: 31.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:30:42 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000271 -0.000174 0.000010 Rot= 1.000000 0.000019 -0.000013 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17142568497 Leave Link 401 at Tue Feb 27 21:30:49 2018, MaxMem= 3087007744 cpu: 89.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2551 635. Iteration 1 A^-1*A deviation from unit magnitude is 1.82D-14 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 1626 1583. E= -1403.67892931248 DIIS: error= 6.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.67892931248 IErMin= 1 ErrMin= 6.08D-04 ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-04 BMatP= 5.50D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=5.55D-03 OVMax= 1.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.84D-05 CP: 9.99D-01 E= -1403.67973604610 Delta-E= -0.000806733619 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.67973604610 IErMin= 2 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 5.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.435D-01 0.957D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.434D-01 0.957D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=2.25D-03 DE=-8.07D-04 OVMax= 4.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 9.99D-01 1.05D+00 E= -1403.67975429108 Delta-E= -0.000018244978 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.67975429108 IErMin= 3 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-05 BMatP= 5.61D-05 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: -0.740D-01 0.577D+00 0.497D+00 Coeff-En: 0.000D+00 0.387D+00 0.613D+00 Coeff: -0.302D-01 0.464D+00 0.566D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.01D-03 DE=-1.82D-05 OVMax= 2.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 9.99D-01 1.20D+00 6.57D-01 E= -1403.67980188427 Delta-E= -0.000047593190 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.67980188427 IErMin= 4 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 5.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01-0.269D-01 0.271D+00 0.773D+00 Coeff: -0.172D-01-0.269D-01 0.271D+00 0.773D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=5.73D-04 DE=-4.76D-05 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.99D-01 1.20D+00 8.58D-01 9.27D-01 E= -1403.67981016574 Delta-E= -0.000008281470 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.67981016574 IErMin= 5 ErrMin= 9.92D-06 ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.610D-01 0.453D-01 0.266D+00 0.749D+00 Coeff: 0.236D-03-0.610D-01 0.453D-01 0.266D+00 0.749D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=8.73D-05 DE=-8.28D-06 OVMax= 1.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 9.99D-01 1.21D+00 8.75D-01 9.96D-01 9.86D-01 E= -1403.67981042869 Delta-E= -0.000000262948 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.67981042869 IErMin= 6 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.195D-01-0.161D-01 0.796D-02 0.279D+00 0.747D+00 Coeff: 0.200D-02-0.195D-01-0.161D-01 0.796D-02 0.279D+00 0.747D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=6.91D-05 DE=-2.63D-07 OVMax= 7.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 9.99D-01 1.21D+00 8.80D-01 1.02D+00 1.04D+00 CP: 1.04D+00 E= -1403.67981045976 Delta-E= -0.000000031069 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.67981045976 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.175D-02-0.113D-01-0.239D-01 0.408D-01 0.303D+00 Coeff-Com: 0.693D+00 Coeff: 0.756D-03-0.175D-02-0.113D-01-0.239D-01 0.408D-01 0.303D+00 Coeff: 0.693D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.33D-05 DE=-3.11D-08 OVMax= 2.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 9.99D-01 1.21D+00 8.80D-01 1.02D+00 1.06D+00 CP: 1.11D+00 9.90D-01 E= -1403.67981046336 Delta-E= -0.000000003602 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.67981046336 IErMin= 8 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04 0.203D-02-0.266D-02-0.116D-01-0.184D-01 0.287D-01 Coeff-Com: 0.272D+00 0.730D+00 Coeff: 0.426D-04 0.203D-02-0.266D-02-0.116D-01-0.184D-01 0.287D-01 Coeff: 0.272D+00 0.730D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=5.11D-06 DE=-3.60D-09 OVMax= 7.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 9.99D-01 1.21D+00 8.79D-01 1.02D+00 1.06D+00 CP: 1.12D+00 1.09D+00 1.23D+00 E= -1403.67981046379 Delta-E= -0.000000000432 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.67981046379 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.105D-02 0.241D-03-0.202D-02-0.124D-01-0.235D-01 Coeff-Com: 0.289D-01 0.284D+00 0.724D+00 Coeff: -0.688D-04 0.105D-02 0.241D-03-0.202D-02-0.124D-01-0.235D-01 Coeff: 0.289D-01 0.284D+00 0.724D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.02D-06 DE=-4.32D-10 OVMax= 2.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.99D-01 1.21D+00 8.79D-01 1.02D+00 1.06D+00 CP: 1.12D+00 1.12D+00 1.34D+00 1.11D+00 E= -1403.67981046383 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.67981046383 IErMin=10 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04 0.188D-03 0.323D-03 0.313D-03-0.291D-02-0.103D-01 Coeff-Com: -0.128D-01 0.343D-01 0.241D+00 0.750D+00 Coeff: -0.268D-04 0.188D-03 0.323D-03 0.313D-03-0.291D-02-0.103D-01 Coeff: -0.128D-01 0.343D-01 0.241D+00 0.750D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=5.41D-07 DE=-4.00D-11 OVMax= 8.11D-07 Error on total polarization charges = 0.00959 SCF Done: E(RM062X) = -1403.67981046 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0035 KE= 1.398739831453D+03 PE=-6.907083642237D+03 EE= 2.301740713610D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Tue Feb 27 21:48:06 2018, MaxMem= 3087007744 cpu: 12363.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 21:48:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46538837D+02 Leave Link 801 at Tue Feb 27 21:48:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 21:48:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 21:48:07 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 21:48:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 21:48:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88786. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 21:48:27 2018, MaxMem= 3087007744 cpu: 237.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 21:48:27 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 21:52:24 2018, MaxMem= 3087007744 cpu: 2849.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.91753428D+00-1.13749204D+00 3.64081516D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005033083 0.005141239 -0.003031445 2 6 0.001538202 -0.002117512 0.000184752 3 6 0.000248534 -0.000465241 0.001143918 4 6 0.001497268 -0.000623942 0.000589214 5 6 0.000205413 0.000125886 0.000963226 6 6 0.000186339 -0.000134863 0.000211480 7 6 0.000100606 -0.000055068 0.000543436 8 8 0.007078480 0.003167497 -0.002032591 9 14 -0.002762650 0.002975407 0.001480352 10 1 -0.012327753 -0.003330536 -0.000297065 11 6 0.002196100 -0.002975438 0.001909874 12 6 0.000261059 -0.000415947 -0.000288998 13 6 0.000802735 -0.000251858 -0.000023372 14 6 0.000109211 -0.000204838 -0.000227136 15 6 0.000208334 0.000088853 -0.000207776 16 6 -0.000028974 0.000010592 -0.000284577 17 6 -0.000072531 -0.000032919 -0.000191404 18 6 0.000001019 -0.000046060 -0.000281896 19 1 0.000023045 -0.000031710 0.000033553 20 1 0.000042302 0.000025342 0.000033577 21 1 0.000010500 -0.000010216 -0.000041298 22 1 0.000007403 -0.000012237 -0.000032544 23 1 0.000017559 -0.000014623 -0.000021355 24 1 0.000115456 0.000012231 0.000021944 25 1 0.000036951 -0.000062711 0.000006673 26 6 0.000537508 -0.000322097 0.000141777 27 6 0.000375967 0.000515594 -0.000232501 28 1 -0.000017938 0.000008133 0.000042950 29 1 -0.000010248 -0.000076490 0.000050606 30 1 0.000076845 0.000093494 0.000307049 31 1 0.000146778 0.000020050 -0.000144286 32 1 -0.000050660 0.000054311 0.000071943 33 1 -0.000024502 0.000036469 0.000013297 34 1 0.000257689 -0.000503494 -0.000129302 35 1 0.000300294 -0.000509312 -0.000070930 36 1 -0.000004332 0.000023480 0.000130534 37 1 0.000021158 0.000002173 0.000030884 38 1 0.000054760 -0.000082122 -0.000053468 39 8 0.003705310 0.000271538 0.000130622 40 1 -0.000344992 -0.000131328 -0.000262127 41 1 0.000514839 -0.000161728 -0.000187591 ------------------------------------------------------------------- Cartesian Forces: Max 0.012327753 RMS 0.001698425 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 21:52:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 300 Point Number: 6 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.927432 -0.254118 -1.202606 2 6 1.799421 -0.382659 0.583662 3 6 2.871972 -0.794556 1.370585 4 6 0.574068 -0.069867 1.170846 5 6 2.716883 -0.895993 2.743094 6 6 0.426668 -0.172347 2.546399 7 6 1.495188 -0.585060 3.329465 8 8 -0.740338 0.128902 -1.744119 9 14 -2.262812 0.554933 -1.579556 10 1 0.636304 0.450191 -1.646424 11 6 1.768511 -1.874579 -2.027690 12 6 3.654274 0.068473 -1.720631 13 6 -2.714863 1.041420 0.189236 14 6 -3.365095 0.164232 1.061024 15 6 -2.332451 2.287482 0.694716 16 6 -3.617426 0.512227 2.383636 17 6 -2.576489 2.644734 2.014664 18 6 -3.221002 1.753586 2.863823 19 1 -3.684523 -0.803996 0.691786 20 1 -1.831258 2.997707 0.042950 21 1 -4.127390 -0.183144 3.039637 22 1 -2.269857 3.617162 2.380557 23 1 -3.418899 2.028489 3.892687 24 1 3.627623 0.820575 -2.510861 25 1 4.253439 0.467400 -0.903881 26 6 2.961642 -1.928776 -2.989453 27 6 4.146631 -1.280505 -2.269480 28 1 1.380087 -0.664229 4.402986 29 1 3.827027 -1.036695 0.918299 30 1 -0.254681 0.239738 0.548897 31 1 3.178597 -2.953916 -3.288487 32 1 2.732278 -1.362626 -3.895542 33 1 4.462565 -1.922150 -1.442586 34 1 1.821482 -2.668433 -1.281314 35 1 0.792651 -1.910719 -2.508042 36 1 3.548305 -1.216370 3.357365 37 1 -0.527241 0.074208 2.996198 38 1 5.004585 -1.144777 -2.927737 39 8 -3.332137 -0.668938 -1.935922 40 1 -2.945121 -1.386766 -2.441857 41 1 -2.621881 1.725913 -2.425611 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 0.69830 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. Point Number 7 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:52:25 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.926642 -0.253225 -1.203106 2 6 0 1.800007 -0.383476 0.583736 3 6 0 2.872052 -0.794728 1.371020 4 6 0 0.574636 -0.070102 1.171075 5 6 0 2.716957 -0.895947 2.743456 6 6 0 0.426731 -0.172398 2.546478 7 6 0 1.495224 -0.585085 3.329667 8 8 0 -0.738215 0.129778 -1.744680 9 14 0 -2.263278 0.555419 -1.579303 10 1 0 0.579981 0.431929 -1.646559 11 6 0 1.769318 -1.875682 -2.026984 12 6 0 3.654437 0.068254 -1.720700 13 6 0 -2.714549 1.041326 0.189224 14 6 0 -3.365054 0.164157 1.060934 15 6 0 -2.332368 2.287520 0.694636 16 6 0 -3.617437 0.512235 2.383525 17 6 0 -2.576515 2.644722 2.014592 18 6 0 -3.221000 1.753570 2.863715 19 1 0 -3.684419 -0.804145 0.691947 20 1 0 -1.831052 2.997836 0.043113 21 1 0 -4.127341 -0.183193 3.039442 22 1 0 -2.269814 3.617108 2.380406 23 1 0 -3.418813 2.028421 3.892589 24 1 0 3.628145 0.820573 -2.510694 25 1 0 4.253702 0.467061 -0.903869 26 6 0 2.961837 -1.928891 -2.989400 27 6 0 4.146794 -1.280326 -2.269571 28 1 0 1.380002 -0.664198 4.403181 29 1 0 3.826961 -1.037047 0.918514 30 1 0 -0.254343 0.240195 0.550352 31 1 0 3.179249 -2.953812 -3.289148 32 1 0 2.732061 -1.362369 -3.895216 33 1 0 4.462449 -1.922013 -1.442546 34 1 0 1.822622 -2.670765 -1.281963 35 1 0 0.794056 -1.913055 -2.508432 36 1 0 3.548275 -1.216267 3.357964 37 1 0 -0.527143 0.074215 2.996353 38 1 0 5.004846 -1.145212 -2.928003 39 8 0 -3.331066 -0.668848 -1.935893 40 1 0 -2.946794 -1.387399 -2.443049 41 1 0 -2.619380 1.725150 -2.426533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796053 0.000000 3 C 2.795201 1.392202 0.000000 4 C 2.738282 1.394526 2.417267 0.000000 5 C 4.075909 2.401627 1.384875 2.782793 0.000000 6 C 4.039263 2.404744 2.783629 1.387110 2.409867 7 C 4.565335 2.770140 2.403311 2.402542 1.390292 8 O 2.746171 3.482459 4.857605 3.203928 5.756187 9 Si 4.283790 4.697930 6.074448 4.001202 6.752440 10 H 1.574669 2.669750 3.982972 2.862014 5.059857 11 C 1.826442 3.007238 3.732414 3.861990 4.961350 12 C 1.832083 2.992223 3.303876 4.226899 4.662321 13 C 5.015485 4.750464 5.998154 3.608052 6.307010 14 C 5.770800 5.215887 6.317999 3.948185 6.398872 15 C 5.309988 4.921691 6.086357 3.773069 6.310928 16 C 6.647304 5.778428 6.696774 4.402570 6.499005 17 C 6.247407 5.511014 6.475406 4.244001 6.410026 18 C 6.860355 5.914032 6.771059 4.538465 6.503363 19 H 5.948003 5.501600 6.591551 4.348325 6.722703 20 H 5.122765 4.991005 6.185958 4.058557 6.567936 21 H 7.392890 6.419039 7.221434 5.060847 6.887673 22 H 6.740273 5.982987 6.849960 4.811330 6.735530 23 H 7.729547 6.633388 7.341898 5.268593 6.893483 24 H 2.399571 3.790424 4.271835 4.865454 5.602035 25 H 2.454295 2.992825 2.945537 4.257871 4.185972 26 C 2.659010 4.062692 4.506402 5.144257 5.830315 27 C 2.668588 3.801725 3.887760 5.105194 5.227104 28 H 5.647846 3.852709 3.381900 3.383500 2.143792 29 H 2.954126 2.155869 1.084126 3.402408 2.140661 30 H 2.841615 2.147192 3.393952 1.081105 3.863825 31 H 3.635074 4.848522 5.145209 5.915520 6.390683 32 H 3.020986 4.678458 5.298590 5.656124 6.655054 33 H 3.045078 3.682596 3.422907 5.037428 4.649964 34 H 2.421061 2.951786 3.414548 3.786596 4.489299 35 H 2.396177 3.593474 4.540801 4.121091 5.684574 36 H 4.935636 3.383241 2.140775 3.865062 1.082273 37 H 4.874805 3.383168 3.866690 2.136909 3.395490 38 H 3.639540 4.814930 4.811782 6.130666 6.120622 39 O 5.324774 5.723451 7.030662 5.026556 7.650259 40 H 5.155015 5.718515 6.982647 5.215135 7.695416 41 H 5.106570 5.747957 7.136317 5.134925 7.878796 6 7 8 9 10 6 C 0.000000 7 C 1.387578 0.000000 8 O 4.456730 5.590016 0.000000 9 Si 4.978748 6.286897 1.591961 0.000000 10 H 4.239134 5.160893 1.355936 2.846734 0.000000 11 C 5.061647 5.516745 3.223242 4.729958 2.623798 12 C 5.355820 5.531298 4.393148 5.939417 3.096778 13 C 4.110646 5.498162 2.911494 1.888766 3.820391 14 C 4.086288 5.415794 3.843557 2.887533 4.792235 15 C 4.134386 5.463123 3.625939 2.859326 4.172072 16 C 4.104945 5.314000 5.047600 4.188032 5.819479 17 C 4.151934 5.360983 4.882255 4.168859 5.316384 18 C 4.137141 5.284807 5.480713 4.700341 6.044564 19 H 4.554113 5.816723 3.935668 3.004435 5.018126 20 H 4.627613 5.890915 3.551936 2.963858 3.905374 21 H 4.580688 5.644377 5.871281 5.035184 6.670521 22 H 4.653955 5.721454 5.614588 5.005325 5.872235 23 H 4.630748 5.594199 6.524512 5.783303 7.015789 24 H 6.067127 6.374562 4.486543 5.970482 3.192033 25 H 5.192255 5.161303 5.073456 6.552484 3.748206 26 C 6.337032 6.624756 4.413370 5.954998 3.612469 27 C 6.185524 6.234233 5.111479 6.703392 4.005262 28 H 2.144280 1.082574 6.550834 7.109927 6.200071 29 H 3.867744 3.384512 5.412477 6.772448 4.390941 30 H 2.149096 3.386247 2.348083 2.944591 2.357812 31 H 7.026176 7.228798 5.219237 6.697714 4.573569 32 H 6.944494 7.371084 4.346737 5.830504 3.592689 33 H 5.938054 5.776316 5.598932 7.168806 4.544912 34 H 4.779886 5.071921 3.822961 5.214523 3.362112 35 H 5.358818 6.028146 2.665397 4.037814 2.507510 36 H 3.390016 2.148071 6.798736 7.828769 6.047526 37 H 1.083088 2.153078 4.746054 4.917555 4.786471 38 H 7.202461 7.196501 6.000717 7.585299 4.869179 39 O 5.870192 7.143264 2.719788 1.663177 4.073293 40 H 6.144288 7.327993 2.769001 2.233336 4.047529 41 H 6.132725 7.443185 2.559085 1.487575 3.537893 11 12 13 14 15 11 C 0.000000 12 C 2.725136 0.000000 13 C 5.790127 6.720019 0.000000 14 C 6.329136 7.551155 1.397304 0.000000 15 C 6.446960 6.826480 1.398036 2.389411 0.000000 16 C 7.360154 8.361933 2.431070 1.390720 2.766837 17 C 7.460204 7.708135 2.433495 2.772086 1.389059 18 C 7.873606 8.433788 2.813660 2.407697 2.404095 19 H 6.187409 7.774365 2.144560 1.084322 3.374380 20 H 6.403057 6.464061 2.151708 3.379180 1.086438 21 H 7.956367 9.125691 3.408690 2.148541 3.850255 22 H 8.118523 8.031824 3.410824 3.855311 2.147915 23 H 8.786357 9.240245 3.896827 3.390670 3.387389 24 H 3.310438 1.091222 6.896959 7.879862 6.924867 25 H 3.594717 1.088751 7.076804 7.873858 7.017522 26 C 1.533355 2.465336 7.151727 7.798436 7.705768 27 C 2.462862 1.536992 7.649430 8.343061 7.968412 28 H 6.554867 6.573542 6.118136 5.862793 6.020601 29 H 3.689601 2.866514 6.902379 7.293027 7.002871 30 H 3.900615 4.523915 2.612438 3.153252 2.920710 31 H 2.177918 3.437835 7.924459 8.454161 8.586036 32 H 2.163482 2.761517 7.219830 8.004281 7.748346 33 H 2.756205 2.165967 7.934314 8.478757 8.273890 34 H 1.090896 3.324193 6.043999 6.359083 6.764279 35 H 1.088267 3.567616 5.321280 5.861176 6.138323 36 H 5.709394 5.239666 7.372964 7.414583 7.345189 37 H 5.857451 6.303668 3.687820 3.436230 3.668169 38 H 3.437159 2.180294 8.607387 9.363829 8.873661 39 O 5.242010 7.027580 2.796589 3.110631 4.081322 40 H 4.759543 6.798306 3.589081 3.854888 4.871100 41 H 5.690896 6.527196 2.705339 3.892962 3.184389 16 17 18 19 20 16 C 0.000000 17 C 2.401486 0.000000 18 C 1.388761 1.389433 0.000000 19 H 2.144477 3.856362 3.387217 0.000000 20 H 3.853169 2.137085 3.381708 4.279137 0.000000 21 H 1.083443 3.384152 2.145550 2.468298 4.936585 22 H 3.384721 1.083245 2.147351 4.939583 2.457427 23 H 2.148382 2.148527 1.083169 4.282300 4.275420 24 H 8.749109 7.893258 8.755886 8.146791 6.408216 25 H 8.530172 7.740251 8.468823 8.196119 6.657765 26 C 8.838228 8.753926 9.276150 7.680501 7.512694 27 C 9.227560 8.886110 9.478372 8.386015 7.706220 28 H 5.517010 5.684042 5.420772 6.280223 6.536937 29 H 7.743745 7.467349 7.825924 7.518404 7.004264 30 H 3.839912 3.649415 4.054997 3.588330 3.216813 31 H 9.507241 9.622996 10.048898 8.220713 8.463403 32 H 9.124300 8.897392 9.530538 7.907268 7.439343 33 H 9.265470 9.074904 9.544065 8.495714 8.125285 34 H 7.291196 7.646835 7.886666 6.140692 6.873005 35 H 7.019583 7.252022 7.643610 5.615055 6.125229 36 H 7.435367 7.363758 7.408596 7.719414 7.595002 37 H 3.180776 3.430931 3.177215 4.006270 4.355383 38 H 10.261736 9.811721 10.469550 9.419325 8.527712 39 O 4.487130 5.211087 5.377403 2.654940 4.428440 40 H 5.230123 6.022098 6.172732 3.272991 5.162961 41 H 5.060033 4.535531 5.324423 4.154101 2.887966 21 22 23 24 25 21 H 0.000000 22 H 4.281007 0.000000 23 H 2.474088 2.476050 0.000000 24 H 9.589531 8.156555 9.597945 0.000000 25 H 9.285172 7.953963 9.182121 1.760164 0.000000 26 C 9.468413 9.325401 10.185028 2.869264 3.429131 27 C 9.891948 9.315579 10.303322 2.177364 2.220345 28 H 5.694030 5.978491 5.526258 7.420266 6.140251 29 H 8.276371 7.808262 8.410913 3.905092 2.401152 30 H 4.623304 4.337599 4.937831 4.978007 4.742225 31 H 10.055528 10.247591 10.951457 3.879881 4.306550 32 H 9.825036 9.444436 10.487164 2.735891 3.822350 33 H 9.843587 9.519464 10.304557 3.059212 2.457930 34 H 7.763029 8.348553 8.736761 4.118146 3.987362 35 H 7.615214 7.991918 8.617226 3.937611 4.495411 36 H 7.751373 7.626749 7.704164 6.212587 4.636210 37 H 3.609646 3.996047 3.603321 6.939094 6.182438 38 H 10.951380 10.187226 11.293824 2.435931 2.694579 39 O 5.062003 6.174635 6.422941 7.139985 7.738480 40 H 5.735983 6.983488 7.213247 6.936103 7.593105 41 H 5.982691 5.177680 6.376706 6.313233 7.151262 26 27 28 29 30 26 C 0.000000 27 C 1.530658 0.000000 28 H 7.664979 7.249853 0.000000 29 H 4.100685 3.213311 4.274286 0.000000 30 H 5.251533 5.443709 4.281740 4.292311 0.000000 31 H 1.089761 2.185460 8.225056 4.668826 6.060775 32 H 1.092816 2.156600 8.436759 4.947387 5.590161 33 H 2.155143 1.093329 6.727266 2.600311 5.558320 34 H 2.182551 2.882788 6.045088 3.395365 4.018065 35 H 2.220553 3.420271 7.047934 4.659384 3.884815 36 H 6.414108 5.659636 2.469548 2.461849 4.946097 37 H 7.212118 7.170106 2.482261 4.950811 2.466756 38 H 2.189020 1.089973 8.192504 4.024277 6.455802 39 O 6.503708 7.510236 7.897977 7.714957 4.058818 40 H 5.958493 7.096517 8.131116 7.570113 4.342672 41 H 6.694686 7.405312 8.267347 7.770095 4.081708 31 32 33 34 35 31 H 0.000000 32 H 1.760678 0.000000 33 H 2.474096 3.053364 0.000000 34 H 2.439127 3.060730 2.748655 0.000000 35 H 2.716953 2.445871 3.820118 1.770960 0.000000 36 H 6.880359 7.300423 4.937479 5.159687 6.518116 37 H 7.900240 7.757570 6.970278 5.600026 5.999788 38 H 2.595046 2.479559 1.761873 3.894009 4.300741 39 O 7.031114 6.409479 7.909026 5.567388 4.346549 40 H 6.379493 5.861638 7.495579 5.073705 3.778167 41 H 7.500725 6.350411 8.026352 6.353384 4.989468 36 37 38 39 40 36 H 0.000000 37 H 4.290121 0.000000 38 H 6.452909 8.196822 0.000000 39 O 8.697697 5.721991 8.408248 0.000000 40 H 8.710164 6.130099 7.970095 0.959785 0.000000 41 H 8.952782 6.042411 8.162063 2.545279 3.129765 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005426 0.1944183 0.1456365 Leave Link 202 at Tue Feb 27 21:52:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9052142803 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028516360 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.9023626442 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3435 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 382.902 Ang**2 GePol: Cavity volume = 481.246 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145321087 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.8878305355 Hartrees. Leave Link 301 at Tue Feb 27 21:52:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88786. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.61D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 21:52:28 2018, MaxMem= 3087007744 cpu: 30.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:52:29 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000290 -0.000147 -0.000003 Rot= 1.000000 0.000018 -0.000014 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16882401200 Leave Link 401 at Tue Feb 27 21:52:36 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35397675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2606 836. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 8.45D-15 for 1163 1103. E= -1403.68058041806 DIIS: error= 5.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.68058041806 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 6.80D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=6.97D-03 OVMax= 1.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.58D-05 CP: 9.99D-01 E= -1403.68157421535 Delta-E= -0.000993797292 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.68157421535 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 6.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.699D-01 0.930D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.697D-01 0.930D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=2.64D-03 DE=-9.94D-04 OVMax= 4.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 9.99D-01 1.03D+00 E= -1403.68160025299 Delta-E= -0.000026037639 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.68160025299 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: -0.824D-01 0.569D+00 0.514D+00 Coeff-En: 0.000D+00 0.393D+00 0.607D+00 Coeff: -0.320D-01 0.461D+00 0.571D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.44D-03 DE=-2.60D-05 OVMax= 2.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 9.99D-01 1.22D+00 6.65D-01 E= -1403.68167016888 Delta-E= -0.000069915885 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.68167016888 IErMin= 4 ErrMin= 8.19D-05 ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 8.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01-0.420D-01 0.253D+00 0.807D+00 Coeff: -0.179D-01-0.420D-01 0.253D+00 0.807D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=5.67D-04 DE=-6.99D-05 OVMax= 1.27D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 9.99D-01 1.22D+00 8.69D-01 9.66D-01 E= -1403.68168099031 Delta-E= -0.000010821429 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.68168099031 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.707D-01 0.357D-01 0.289D+00 0.745D+00 Coeff: 0.111D-02-0.707D-01 0.357D-01 0.289D+00 0.745D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.12D-04 DE=-1.08D-05 OVMax= 2.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.99D-01 1.23D+00 8.88D-01 1.04D+00 9.58D-01 E= -1403.68168139703 Delta-E= -0.000000406722 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.68168139703 IErMin= 6 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.215D-01-0.190D-01 0.104D-01 0.279D+00 0.748D+00 Coeff: 0.250D-02-0.215D-01-0.190D-01 0.104D-01 0.279D+00 0.748D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=7.99D-05 DE=-4.07D-07 OVMax= 8.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 9.99D-01 1.23D+00 8.92D-01 1.06D+00 1.02D+00 CP: 1.03D+00 E= -1403.68168144398 Delta-E= -0.000000046953 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.68168144398 IErMin= 7 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03-0.218D-02-0.113D-01-0.226D-01 0.464D-01 0.306D+00 Coeff-Com: 0.683D+00 Coeff: 0.881D-03-0.218D-02-0.113D-01-0.226D-01 0.464D-01 0.306D+00 Coeff: 0.683D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.45D-05 DE=-4.70D-08 OVMax= 2.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.99D-01 1.23D+00 8.92D-01 1.06D+00 1.04D+00 CP: 1.10D+00 9.76D-01 E= -1403.68168144920 Delta-E= -0.000000005218 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.68168144920 IErMin= 8 ErrMin= 6.32D-07 ErrMax= 6.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04 0.204D-02-0.224D-02-0.111D-01-0.160D-01 0.301D-01 Coeff-Com: 0.264D+00 0.733D+00 Coeff: 0.285D-04 0.204D-02-0.224D-02-0.111D-01-0.160D-01 0.301D-01 Coeff: 0.264D+00 0.733D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=5.21D-06 DE=-5.22D-09 OVMax= 8.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 9.99D-01 1.23D+00 8.91D-01 1.06D+00 1.04D+00 CP: 1.12D+00 1.06D+00 1.20D+00 E= -1403.68168144979 Delta-E= -0.000000000590 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.68168144979 IErMin= 9 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-04 0.109D-02 0.429D-03-0.189D-02-0.121D-01-0.237D-01 Coeff-Com: 0.240D-01 0.282D+00 0.730D+00 Coeff: -0.891D-04 0.109D-02 0.429D-03-0.189D-02-0.121D-01-0.237D-01 Coeff: 0.240D-01 0.282D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.15D-06 DE=-5.90D-10 OVMax= 3.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 9.99D-01 1.23D+00 8.91D-01 1.06D+00 1.04D+00 CP: 1.12D+00 1.10D+00 1.31D+00 1.11D+00 E= -1403.68168144972 Delta-E= 0.000000000072 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1403.68168144979 IErMin=10 ErrMin= 6.70D-08 ErrMax= 6.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 5.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.184D-03 0.363D-03 0.383D-03-0.298D-02-0.109D-01 Coeff-Com: -0.154D-01 0.297D-01 0.244D+00 0.755D+00 Coeff: -0.319D-04 0.184D-03 0.363D-03 0.383D-03-0.298D-02-0.109D-01 Coeff: -0.154D-01 0.297D-01 0.244D+00 0.755D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=6.07D-07 DE= 7.19D-11 OVMax= 1.01D-06 Error on total polarization charges = 0.00961 SCF Done: E(RM062X) = -1403.68168145 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0035 KE= 1.398745640532D+03 PE=-6.907005618184D+03 EE= 2.301690465667D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Tue Feb 27 22:09:47 2018, MaxMem= 3087007744 cpu: 12295.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:09:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.43754100D+02 Leave Link 801 at Tue Feb 27 22:09:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:09:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:09:48 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:09:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:09:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88786. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 22:10:08 2018, MaxMem= 3087007744 cpu: 238.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:10:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 22:14:06 2018, MaxMem= 3087007744 cpu: 2849.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.64956193D+00-1.08144564D+00 3.43240234D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005337412 0.007613542 -0.004060710 2 6 0.001978511 -0.002843356 0.000252691 3 6 0.000210755 -0.000547483 0.001481349 4 6 0.001919449 -0.000804967 0.000809745 5 6 0.000238229 0.000182196 0.001204627 6 6 0.000172450 -0.000156715 0.000261661 7 6 0.000121655 -0.000076581 0.000671622 8 8 0.010639673 0.003667474 -0.002397405 9 14 -0.004161687 0.003867165 0.002215178 10 1 -0.018279591 -0.004263746 -0.000724752 11 6 0.002557174 -0.003622844 0.002332721 12 6 0.000761603 -0.001122637 -0.000011902 13 6 0.001106774 -0.000354594 -0.000061298 14 6 0.000118605 -0.000280158 -0.000303147 15 6 0.000269828 0.000132834 -0.000290351 16 6 -0.000044318 0.000025221 -0.000372354 17 6 -0.000102259 -0.000048810 -0.000248331 18 6 0.000006581 -0.000058059 -0.000370407 19 1 0.000028222 -0.000044405 0.000053772 20 1 0.000058856 0.000038405 0.000051715 21 1 0.000015596 -0.000014502 -0.000057332 22 1 0.000012586 -0.000018233 -0.000046553 23 1 0.000026274 -0.000020106 -0.000027854 24 1 0.000114961 -0.000020568 0.000071079 25 1 0.000150817 -0.000116614 -0.000011369 26 6 0.000613586 -0.000362115 0.000176285 27 6 0.000651763 0.000589324 -0.000335893 28 1 -0.000024809 0.000009178 0.000052419 29 1 -0.000031739 -0.000094975 0.000047175 30 1 0.000093547 0.000138544 0.000436027 31 1 0.000163188 0.000020937 -0.000182026 32 1 -0.000057348 0.000073836 0.000085654 33 1 -0.000033238 0.000018095 0.000006883 34 1 0.000289624 -0.000648011 -0.000193255 35 1 0.000391761 -0.000675303 -0.000155758 36 1 -0.000009081 0.000028719 0.000168231 37 1 0.000025906 0.000000598 0.000052709 38 1 0.000081981 -0.000168532 -0.000096229 39 8 0.004984700 0.000444849 0.000125929 40 1 -0.000508680 -0.000220840 -0.000336575 41 1 0.000785506 -0.000266761 -0.000273971 ------------------------------------------------------------------- Cartesian Forces: Max 0.018279591 RMS 0.002394818 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 22:14:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 300 Point Number: 7 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.926642 -0.253225 -1.203106 2 6 1.800007 -0.383476 0.583736 3 6 2.872052 -0.794728 1.371020 4 6 0.574636 -0.070102 1.171075 5 6 2.716957 -0.895947 2.743456 6 6 0.426731 -0.172398 2.546478 7 6 1.495224 -0.585085 3.329667 8 8 -0.738215 0.129778 -1.744680 9 14 -2.263278 0.555419 -1.579303 10 1 0.579981 0.431929 -1.646559 11 6 1.769318 -1.875682 -2.026984 12 6 3.654437 0.068254 -1.720700 13 6 -2.714549 1.041326 0.189224 14 6 -3.365054 0.164157 1.060934 15 6 -2.332368 2.287520 0.694636 16 6 -3.617437 0.512235 2.383525 17 6 -2.576515 2.644722 2.014592 18 6 -3.221000 1.753570 2.863715 19 1 -3.684419 -0.804145 0.691947 20 1 -1.831052 2.997836 0.043113 21 1 -4.127341 -0.183193 3.039442 22 1 -2.269814 3.617108 2.380406 23 1 -3.418813 2.028421 3.892589 24 1 3.628145 0.820573 -2.510694 25 1 4.253702 0.467061 -0.903869 26 6 2.961837 -1.928891 -2.989400 27 6 4.146794 -1.280326 -2.269571 28 1 1.380002 -0.664198 4.403181 29 1 3.826961 -1.037047 0.918514 30 1 -0.254343 0.240195 0.550352 31 1 3.179249 -2.953812 -3.289148 32 1 2.732061 -1.362369 -3.895216 33 1 4.462449 -1.922013 -1.442546 34 1 1.822622 -2.670765 -1.281963 35 1 0.794056 -1.913055 -2.508432 36 1 3.548275 -1.216267 3.357964 37 1 -0.527143 0.074215 2.996353 38 1 5.004846 -1.145212 -2.928003 39 8 -3.331066 -0.668848 -1.935893 40 1 -2.946794 -1.387399 -2.443049 41 1 -2.619380 1.725150 -2.426533 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 0.81471 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. Point Number 8 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 22:14:07 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.926104 -0.252382 -1.203540 2 6 0 1.800518 -0.384219 0.583805 3 6 0 2.872096 -0.794865 1.371403 4 6 0 0.575130 -0.070310 1.171288 5 6 0 2.717016 -0.895901 2.743763 6 6 0 0.426769 -0.172438 2.546544 7 6 0 1.495255 -0.585107 3.329837 8 8 0 -0.736058 0.130465 -1.745129 9 14 0 -2.263758 0.555849 -1.579047 10 1 0 0.522309 0.417153 -1.648336 11 6 0 1.769953 -1.876593 -2.026397 12 6 0 3.654682 0.067911 -1.720668 13 6 0 -2.714255 1.041234 0.189206 14 6 0 -3.365024 0.164086 1.060853 15 6 0 -2.332296 2.287558 0.694559 16 6 0 -3.617448 0.512244 2.383427 17 6 0 -2.576540 2.644710 2.014528 18 6 0 -3.220996 1.753556 2.863618 19 1 0 -3.684333 -0.804287 0.692121 20 1 0 -1.830860 2.997966 0.043282 21 1 0 -4.127291 -0.183239 3.039258 22 1 0 -2.269769 3.617052 2.380259 23 1 0 -3.418726 2.028358 3.892502 24 1 0 3.628474 0.820462 -2.510419 25 1 0 4.254264 0.466660 -0.903930 26 6 0 2.961988 -1.928979 -2.989355 27 6 0 4.146980 -1.280184 -2.269661 28 1 0 1.379922 -0.664174 4.403343 29 1 0 3.826845 -1.037341 0.918644 30 1 0 -0.254056 0.240643 0.551753 31 1 0 3.179735 -2.953742 -3.289710 32 1 0 2.731893 -1.362135 -3.894954 33 1 0 4.462344 -1.921980 -1.442541 34 1 0 1.823483 -2.672796 -1.282597 35 1 0 0.795298 -1.915162 -2.508971 36 1 0 3.548242 -1.216182 3.358488 37 1 0 -0.527061 0.074213 2.996528 38 1 0 5.005110 -1.145791 -2.928324 39 8 0 -3.330087 -0.668752 -1.935875 40 1 0 -2.948451 -1.388112 -2.444083 41 1 0 -2.616819 1.724287 -2.427429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796595 0.000000 3 C 2.796340 1.391840 0.000000 4 C 2.738264 1.394723 2.416832 0.000000 5 C 4.076869 2.401501 1.384785 2.782437 0.000000 6 C 4.039496 2.405075 2.783522 1.387001 2.409880 7 C 4.565944 2.770241 2.403155 2.402287 1.390243 8 O 2.743537 3.481817 4.856725 3.203905 5.755631 9 Si 4.283595 4.698936 6.075079 4.001962 6.752953 10 H 1.617640 2.694155 4.013640 2.861938 5.082458 11 C 1.827440 3.006870 3.732278 3.862053 4.961160 12 C 1.832482 2.992147 3.304199 4.226838 4.662542 13 C 5.014590 4.750874 5.998014 3.608333 6.306898 14 C 5.770352 5.216420 6.318045 3.948664 6.398982 15 C 5.309242 4.922480 6.086472 3.773584 6.311038 16 C 6.646951 5.778983 6.696783 4.402994 6.499088 17 C 6.246832 5.511807 6.475486 4.244456 6.410105 18 C 6.859898 5.914663 6.771036 4.538837 6.503382 19 H 5.947700 5.501980 6.591530 4.348718 6.722714 20 H 5.121924 4.991819 6.186054 4.059002 6.567950 21 H 7.392544 6.419390 7.221305 5.061110 6.887651 22 H 6.739546 5.983699 6.849932 4.811621 6.735495 23 H 7.729077 6.633892 7.341728 5.268804 6.893346 24 H 2.399373 3.790369 4.271993 4.865321 5.602061 25 H 2.455019 2.993029 2.946010 4.258039 4.186331 26 C 2.659543 4.062360 4.506718 5.144191 5.830601 27 C 2.669322 3.801434 3.888214 5.105099 5.227513 28 H 5.648453 3.852810 3.381763 3.383274 2.143763 29 H 2.955105 2.155153 1.084127 3.401857 2.140744 30 H 2.842046 2.147733 3.393660 1.080770 3.863147 31 H 3.636075 4.848588 5.146005 5.915966 6.391527 32 H 3.020688 4.677933 5.298675 5.655727 6.655085 33 H 3.045848 3.681861 3.423091 5.036985 4.650177 34 H 2.423878 2.953230 3.416128 3.788519 4.490806 35 H 2.397438 3.594373 4.541525 4.122652 5.685341 36 H 4.936835 3.383130 2.140839 3.864746 1.082314 37 H 4.874962 3.383640 3.866600 2.137104 3.395445 38 H 3.640514 4.815024 4.812541 6.130922 6.121307 39 O 5.323272 5.723011 7.030012 5.026262 7.649710 40 H 5.156560 5.720893 6.984887 5.217579 7.697632 41 H 5.103261 5.746842 7.134805 5.134187 7.877589 6 7 8 9 10 6 C 0.000000 7 C 1.387626 0.000000 8 O 4.456722 5.589819 0.000000 9 Si 4.978940 6.287217 1.594492 0.000000 10 H 4.237189 5.170431 1.294236 2.790378 0.000000 11 C 5.061628 5.516578 3.222962 4.731567 2.638336 12 C 5.355959 5.531471 4.391253 5.940208 3.152612 13 C 4.110484 5.498048 2.912802 1.888190 3.773777 14 C 4.086346 5.415892 3.845274 2.887099 4.745009 15 C 4.134473 5.463244 3.626721 2.858810 4.139607 16 C 4.105008 5.314094 5.049073 4.187550 5.779425 17 C 4.152015 5.361088 4.883014 4.168327 5.289750 18 C 4.137171 5.284859 5.481779 4.699796 6.012990 19 H 4.554040 5.816675 3.937801 3.004365 4.966437 20 H 4.627599 5.890917 3.552404 2.963661 3.880667 21 H 4.580649 5.644374 5.872754 5.034655 6.629691 22 H 4.653944 5.721472 5.614925 5.004708 5.853600 23 H 4.630652 5.594104 6.525457 5.782740 6.987749 24 H 6.067095 6.374546 4.484518 5.971254 3.248708 25 H 5.192681 5.161699 5.071879 6.553499 3.805795 26 C 6.337110 6.624914 4.411910 5.955818 3.640700 27 C 6.185701 6.234513 5.109708 6.704143 4.050338 28 H 2.144296 1.082574 6.550765 7.110123 6.207059 29 H 3.867639 3.384476 5.411057 6.772899 4.430000 30 H 2.147871 3.385218 2.349496 2.945941 2.339720 31 H 7.026830 7.229544 5.218381 6.698897 4.595536 32 H 6.944197 7.370933 4.344684 5.830834 3.618759 33 H 5.937976 5.776369 5.597094 7.169290 4.586694 34 H 4.781729 5.073532 3.824063 5.217047 3.372626 35 H 5.360143 6.029151 2.667038 4.040852 2.500981 36 H 3.390021 2.147983 6.798205 7.829348 6.073907 37 H 1.083104 2.153035 4.746594 4.917721 4.774259 38 H 7.202973 7.197086 5.999149 7.586342 4.916978 39 O 5.869615 7.142734 2.721052 1.662538 4.012833 40 H 6.146246 7.330040 2.772958 2.235191 3.992289 41 H 6.131999 7.442350 2.557942 1.486489 3.488511 11 12 13 14 15 11 C 0.000000 12 C 2.725211 0.000000 13 C 5.790573 6.719996 0.000000 14 C 6.329572 7.551317 1.397375 0.000000 15 C 6.447651 6.826717 1.398069 2.389525 0.000000 16 C 7.360515 8.362111 2.431089 1.390731 2.766881 17 C 7.460781 7.708418 2.433496 2.772128 1.389075 18 C 7.873996 8.433981 2.813658 2.407721 2.404114 19 H 6.187844 7.774537 2.144743 1.084282 3.374538 20 H 6.403964 6.464357 2.151855 3.379347 1.086407 21 H 7.956494 9.125737 3.408637 2.148435 3.850254 22 H 8.118996 8.032006 3.410736 3.855306 2.147801 23 H 8.786603 9.240354 3.896806 3.390667 3.387382 24 H 3.310965 1.091203 6.896879 7.879964 6.924958 25 H 3.594798 1.088835 7.077100 7.874356 7.018092 26 C 1.533291 2.465149 7.151584 7.798474 7.705832 27 C 2.462751 1.536590 7.649285 8.343168 7.968463 28 H 6.554665 6.573735 6.117978 5.862829 6.020661 29 H 3.688959 2.866565 6.902068 7.292917 7.002870 30 H 3.902071 4.524596 2.612464 3.153279 2.920502 31 H 2.178003 3.437711 7.924760 8.454711 8.586508 32 H 2.163678 2.761175 7.219216 8.003860 7.747896 33 H 2.755343 2.165488 7.933902 8.478581 8.273725 34 H 1.090890 3.325158 6.045767 6.360839 6.766444 35 H 1.088263 3.567924 5.323288 5.863037 6.140627 36 H 5.709242 5.240044 7.372866 7.414682 7.345300 37 H 5.857618 6.303884 3.687819 3.436415 3.668355 38 H 3.437120 2.180634 8.607595 9.364212 8.874160 39 O 5.241897 7.026805 2.796296 3.110502 4.080997 40 H 4.761976 6.800346 3.590373 3.855831 4.872501 41 H 5.689546 6.524938 2.706073 3.893861 3.185128 16 17 18 19 20 16 C 0.000000 17 C 2.401455 0.000000 18 C 1.388745 1.389401 0.000000 19 H 2.144351 3.856364 3.387129 0.000000 20 H 3.853179 2.136969 3.381617 4.279425 0.000000 21 H 1.083398 3.384110 2.145553 2.467988 4.936551 22 H 3.384683 1.083197 2.147344 4.939538 2.457106 23 H 2.148348 2.148477 1.083150 4.282156 4.275272 24 H 8.749178 7.893366 8.755923 8.146976 6.408373 25 H 8.530689 7.740878 8.469359 8.196585 6.658338 26 C 8.838288 8.754015 9.276188 7.680611 7.512860 27 C 9.227696 8.886213 9.478460 8.386185 7.706286 28 H 5.517040 5.684078 5.420758 6.280085 6.536858 29 H 7.743662 7.467382 7.825861 7.518206 7.004255 30 H 3.839428 3.648723 4.054179 3.588646 3.216781 31 H 9.507852 9.623529 10.049452 8.221349 8.463908 32 H 9.123897 8.896979 9.530095 7.906985 7.439012 33 H 9.265339 9.074793 9.543913 8.495549 8.125143 34 H 7.293007 7.648994 7.888629 6.142221 6.875298 35 H 7.021409 7.254224 7.645576 5.616772 6.127767 36 H 7.435409 7.363808 7.408564 7.719411 7.595023 37 H 3.180921 3.431056 3.177286 4.006297 4.355443 38 H 10.262178 9.812294 10.470036 9.419696 8.528286 39 O 4.487059 5.210811 5.377231 2.655226 4.428269 40 H 5.231039 6.023386 6.173820 3.273859 5.164656 41 H 5.061091 4.536495 5.325511 4.155101 2.888668 21 22 23 24 25 21 H 0.000000 22 H 4.280991 0.000000 23 H 2.474116 2.476072 0.000000 24 H 9.589485 8.156526 9.597888 0.000000 25 H 9.285557 7.954488 9.182562 1.759999 0.000000 26 C 9.468351 9.325368 10.184989 2.869322 3.429002 27 C 9.891990 9.315543 10.303330 2.177045 2.219953 28 H 5.693981 5.978461 5.526094 7.420258 6.140665 29 H 8.276157 7.808226 8.410746 3.905030 2.401350 30 H 4.622695 4.336665 4.936767 4.978667 4.742894 31 H 10.056051 10.247974 10.951949 3.879855 4.306473 32 H 9.824535 9.443898 10.486660 2.735786 3.822084 33 H 9.843351 9.519244 10.304325 3.058870 2.457437 34 H 7.764538 8.350654 8.738608 4.119271 3.988517 35 H 7.616711 7.994035 8.619061 3.938341 4.495962 36 H 7.751302 7.626685 7.703951 6.212763 4.636662 37 H 3.609677 3.996064 3.603218 6.939151 6.182933 38 H 10.951681 10.187718 11.294243 2.436375 2.694799 39 O 5.061937 6.174253 6.422791 7.139288 7.737988 40 H 5.736586 6.984737 7.214273 6.938166 7.595483 41 H 5.983716 5.178501 6.377856 6.310901 7.149438 26 27 28 29 30 26 C 0.000000 27 C 1.530719 0.000000 28 H 7.665158 7.250176 0.000000 29 H 4.100665 3.213526 4.274319 0.000000 30 H 5.252585 5.444484 4.280575 4.292040 0.000000 31 H 1.089847 2.185603 8.225844 4.669217 6.062331 32 H 1.092869 2.156563 8.436628 4.947235 5.590884 33 H 2.154936 1.093382 6.727388 2.600315 5.558648 34 H 2.182311 2.883106 6.046588 3.396121 4.021087 35 H 2.219349 3.419684 7.048889 4.659334 3.888016 36 H 6.414584 5.660269 2.469421 2.462203 4.945459 37 H 7.212284 7.170341 2.482121 4.950722 2.465594 38 H 2.188939 1.090086 8.193124 4.024828 6.456932 39 O 6.502938 7.509447 7.897461 7.714001 4.059219 40 H 5.960130 7.098396 8.133028 7.572028 4.345992 41 H 6.692175 7.402751 8.266688 7.768114 4.081590 31 32 33 34 35 31 H 0.000000 32 H 1.760709 0.000000 33 H 2.474197 3.053230 0.000000 34 H 2.438617 3.060628 2.748252 0.000000 35 H 2.715464 2.444829 3.818972 1.770640 0.000000 36 H 6.881385 7.300695 4.937977 5.161027 6.518769 37 H 7.900990 7.757344 6.970242 5.601967 6.001397 38 H 2.594471 2.479656 1.761993 3.893959 4.300036 39 O 7.030778 6.408305 7.907967 5.567966 4.347503 40 H 6.381297 5.862765 7.497198 5.076497 3.781223 41 H 7.498502 6.347310 8.023703 6.353051 4.989467 36 37 38 39 40 36 H 0.000000 37 H 4.290015 0.000000 38 H 6.453792 8.197390 0.000000 39 O 8.697205 5.721674 8.407618 0.000000 40 H 8.712429 6.132029 7.971973 0.959896 0.000000 41 H 8.951602 6.042280 8.159783 2.544998 3.130061 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005215 0.1944232 0.1456363 Leave Link 202 at Tue Feb 27 22:14:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.8785615527 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028430872 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.8757184655 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3435 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.88D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 382.920 Ang**2 GePol: Cavity volume = 481.277 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145372000 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.8611812655 Hartrees. Leave Link 301 at Tue Feb 27 22:14:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41096 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.61D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 22:14:10 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 22:14:10 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000302 -0.000128 -0.000014 Rot= 1.000000 0.000017 -0.000015 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16668111139 Leave Link 401 at Tue Feb 27 22:14:18 2018, MaxMem= 3087007744 cpu: 86.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35397675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2547 634. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 7.53D-15 for 1229 1103. E= -1403.68305118257 DIIS: error= 5.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.68305118257 IErMin= 1 ErrMin= 5.69D-04 ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-04 BMatP= 7.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=8.25D-05 MaxDP=7.88D-03 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.22D-05 CP: 9.99D-01 E= -1403.68420780921 Delta-E= -0.001156626640 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.68420780921 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 7.97D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.102D+00 0.898D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.102D+00 0.898D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=3.07D-03 DE=-1.16D-03 OVMax= 4.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 9.99D-01 1.01D+00 E= -1403.68424675903 Delta-E= -0.000038949825 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.68424675903 IErMin= 3 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.19D-04 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: -0.842D-01 0.552D+00 0.532D+00 Coeff-En: 0.000D+00 0.381D+00 0.619D+00 Coeff: -0.315D-01 0.445D+00 0.587D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.64D-03 DE=-3.89D-05 OVMax= 3.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 9.99D-01 1.22D+00 6.40D-01 E= -1403.68433699210 Delta-E= -0.000090233064 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.68433699210 IErMin= 4 ErrMin= 9.36D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01-0.630D-01 0.242D+00 0.838D+00 Coeff: -0.169D-01-0.630D-01 0.242D+00 0.838D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=5.72D-04 DE=-9.02D-05 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 9.99D-01 1.23D+00 8.53D-01 9.99D-01 E= -1403.68435077922 Delta-E= -0.000013787128 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.68435077922 IErMin= 5 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.825D-01 0.255D-01 0.305D+00 0.749D+00 Coeff: 0.246D-02-0.825D-01 0.255D-01 0.305D+00 0.749D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.29D-04 DE=-1.38D-05 OVMax= 1.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 9.99D-01 1.24D+00 8.72D-01 1.08D+00 9.42D-01 E= -1403.68435134179 Delta-E= -0.000000562565 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.68435134179 IErMin= 6 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.245D-01-0.207D-01 0.195D-01 0.292D+00 0.731D+00 Coeff: 0.294D-02-0.245D-01-0.207D-01 0.195D-01 0.292D+00 0.731D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=8.72D-05 DE=-5.63D-07 OVMax= 7.78D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 9.99D-01 1.25D+00 8.76D-01 1.11D+00 1.00D+00 CP: 9.93D-01 E= -1403.68435140567 Delta-E= -0.000000063877 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.68435140567 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-03-0.280D-02-0.107D-01-0.178D-01 0.543D-01 0.295D+00 Coeff-Com: 0.681D+00 Coeff: 0.940D-03-0.280D-02-0.107D-01-0.178D-01 0.543D-01 0.295D+00 Coeff: 0.681D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.44D-05 DE=-6.39D-08 OVMax= 3.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 9.99D-01 1.25D+00 8.75D-01 1.11D+00 1.02D+00 CP: 1.06D+00 9.72D-01 E= -1403.68435141223 Delta-E= -0.000000006562 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.68435141223 IErMin= 8 ErrMin= 7.28D-07 ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-04 0.229D-02-0.164D-02-0.102D-01-0.165D-01 0.226D-01 Coeff-Com: 0.258D+00 0.746D+00 Coeff: -0.233D-04 0.229D-02-0.164D-02-0.102D-01-0.165D-01 0.226D-01 Coeff: 0.258D+00 0.746D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=5.85D-06 DE=-6.56D-09 OVMax= 9.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 9.99D-01 1.25D+00 8.75D-01 1.11D+00 1.02D+00 CP: 1.08D+00 1.06D+00 1.19D+00 E= -1403.68435141292 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.68435141292 IErMin= 9 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 6.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.127D-02 0.607D-03-0.213D-02-0.135D-01-0.260D-01 Coeff-Com: 0.219D-01 0.294D+00 0.724D+00 Coeff: -0.118D-03 0.127D-02 0.607D-03-0.213D-02-0.135D-01-0.260D-01 Coeff: 0.219D-01 0.294D+00 0.724D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.21D-06 DE=-6.93D-10 OVMax= 3.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.99D-01 1.25D+00 8.74D-01 1.11D+00 1.02D+00 CP: 1.09D+00 1.09D+00 1.31D+00 1.10D+00 E= -1403.68435141283 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1403.68435141292 IErMin=10 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 6.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.227D-03 0.370D-03 0.196D-03-0.352D-02-0.111D-01 Coeff-Com: -0.150D-01 0.360D-01 0.245D+00 0.748D+00 Coeff: -0.371D-04 0.227D-03 0.370D-03 0.196D-03-0.352D-02-0.111D-01 Coeff: -0.150D-01 0.360D-01 0.245D+00 0.748D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=6.46D-07 DE= 8.91D-11 OVMax= 9.93D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.68435141 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0035 KE= 1.398757081330D+03 PE=-6.906942948788D+03 EE= 2.301640334780D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Tue Feb 27 22:31:37 2018, MaxMem= 3087007744 cpu: 12407.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:31:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44930465D+02 Leave Link 801 at Tue Feb 27 22:31:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:31:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:31:38 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:31:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:31:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41096 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 22:31:58 2018, MaxMem= 3087007744 cpu: 236.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:31:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 22:35:55 2018, MaxMem= 3087007744 cpu: 2842.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.35174377D+00-1.02033259D+00 3.20626250D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004709320 0.010190666 -0.005006764 2 6 0.002451019 -0.003669161 0.000320405 3 6 0.000147320 -0.000623268 0.001857003 4 6 0.002376012 -0.001010793 0.001062013 5 6 0.000271480 0.000251814 0.001458442 6 6 0.000139613 -0.000175485 0.000312076 7 6 0.000144140 -0.000099565 0.000805714 8 8 0.014572127 0.004010483 -0.002775110 9 14 -0.005906609 0.004888139 0.003106763 10 1 -0.025681634 -0.004839923 -0.001472318 11 6 0.002870639 -0.004275765 0.002772553 12 6 0.001403625 -0.002049245 0.000389497 13 6 0.001461001 -0.000475840 -0.000114624 14 6 0.000123407 -0.000370531 -0.000388276 15 6 0.000337164 0.000187789 -0.000386922 16 6 -0.000061767 0.000043031 -0.000470005 17 6 -0.000137196 -0.000068070 -0.000311734 18 6 0.000013959 -0.000071115 -0.000468711 19 1 0.000033563 -0.000060013 0.000079077 20 1 0.000078537 0.000054959 0.000073898 21 1 0.000021879 -0.000019685 -0.000076445 22 1 0.000019072 -0.000025515 -0.000063503 23 1 0.000036844 -0.000026614 -0.000035516 24 1 0.000098046 -0.000065083 0.000135005 25 1 0.000306259 -0.000181320 -0.000041963 26 6 0.000678067 -0.000392807 0.000218459 27 6 0.001002990 0.000680524 -0.000462751 28 1 -0.000033041 0.000010214 0.000063233 29 1 -0.000059764 -0.000115393 0.000038846 30 1 0.000111597 0.000192710 0.000586141 31 1 0.000176665 0.000019934 -0.000221849 32 1 -0.000064143 0.000094923 0.000099814 33 1 -0.000043406 -0.000005353 -0.000002404 34 1 0.000314596 -0.000814611 -0.000265265 35 1 0.000495643 -0.000868114 -0.000265350 36 1 -0.000014240 0.000033483 0.000211073 37 1 0.000031112 -0.000002035 0.000080376 38 1 0.000115944 -0.000281207 -0.000152620 39 8 0.006470363 0.000654645 0.000108537 40 1 -0.000709010 -0.000328589 -0.000416990 41 1 0.001117447 -0.000398214 -0.000379803 ------------------------------------------------------------------- Cartesian Forces: Max 0.025681634 RMS 0.003211995 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 22:35:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 300 Point Number: 8 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.926104 -0.252382 -1.203540 2 6 1.800518 -0.384219 0.583805 3 6 2.872096 -0.794865 1.371403 4 6 0.575130 -0.070310 1.171288 5 6 2.717016 -0.895901 2.743763 6 6 0.426769 -0.172438 2.546544 7 6 1.495255 -0.585107 3.329837 8 8 -0.736058 0.130465 -1.745129 9 14 -2.263758 0.555849 -1.579047 10 1 0.522309 0.417153 -1.648336 11 6 1.769953 -1.876593 -2.026397 12 6 3.654682 0.067911 -1.720668 13 6 -2.714255 1.041234 0.189206 14 6 -3.365024 0.164086 1.060853 15 6 -2.332296 2.287558 0.694559 16 6 -3.617448 0.512244 2.383427 17 6 -2.576540 2.644710 2.014528 18 6 -3.220996 1.753556 2.863618 19 1 -3.684333 -0.804287 0.692121 20 1 -1.830860 2.997966 0.043282 21 1 -4.127291 -0.183239 3.039258 22 1 -2.269769 3.617052 2.380259 23 1 -3.418726 2.028358 3.892502 24 1 3.628474 0.820462 -2.510419 25 1 4.254264 0.466660 -0.903930 26 6 2.961988 -1.928979 -2.989355 27 6 4.146980 -1.280184 -2.269661 28 1 1.379922 -0.664174 4.403343 29 1 3.826845 -1.037341 0.918644 30 1 -0.254056 0.240643 0.551753 31 1 3.179735 -2.953742 -3.289710 32 1 2.731893 -1.362135 -3.894954 33 1 4.462344 -1.921980 -1.442541 34 1 1.823483 -2.672796 -1.282597 35 1 0.795298 -1.915162 -2.508971 36 1 3.548242 -1.216182 3.358488 37 1 -0.527061 0.074213 2.996528 38 1 5.005110 -1.145791 -2.928324 39 8 -3.330087 -0.668752 -1.935875 40 1 -2.948451 -1.388112 -2.444083 41 1 -2.616819 1.724287 -2.427429 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 0.93115 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. Point Number 9 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 22:35:56 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925787 -0.251600 -1.203914 2 6 0 1.800974 -0.384910 0.583867 3 6 0 2.872115 -0.794977 1.371749 4 6 0 0.575570 -0.070497 1.171488 5 6 0 2.717064 -0.895854 2.744032 6 6 0 0.426790 -0.172469 2.546601 7 6 0 1.495281 -0.585127 3.329984 8 8 0 -0.733958 0.130999 -1.745506 9 14 0 -2.264249 0.556243 -1.578790 10 1 0 0.463686 0.405708 -1.651545 11 6 0 1.770465 -1.877370 -2.025892 12 6 0 3.654980 0.067487 -1.720567 13 6 0 -2.713977 1.041145 0.189182 14 6 0 -3.365002 0.164018 1.060779 15 6 0 -2.332232 2.287595 0.694486 16 6 0 -3.617459 0.512254 2.383339 17 6 0 -2.576565 2.644698 2.014470 18 6 0 -3.220992 1.753544 2.863531 19 1 0 -3.684258 -0.804424 0.692305 20 1 0 -1.830678 2.998097 0.043455 21 1 0 -4.127240 -0.183284 3.039083 22 1 0 -2.269722 3.616994 2.380114 23 1 0 -3.418640 2.028297 3.892422 24 1 0 3.628661 0.820280 -2.510074 25 1 0 4.255033 0.466226 -0.904047 26 6 0 2.962109 -1.929047 -2.989315 27 6 0 4.147182 -1.280062 -2.269749 28 1 0 1.379846 -0.664154 4.403483 29 1 0 3.826697 -1.037598 0.918718 30 1 0 -0.253804 0.241087 0.553101 31 1 0 3.180114 -2.953697 -3.290202 32 1 0 2.731757 -1.361920 -3.894734 33 1 0 4.462246 -1.922010 -1.442556 34 1 0 1.824154 -2.674626 -1.283214 35 1 0 0.796423 -1.917118 -2.509610 36 1 0 3.548206 -1.216110 3.358962 37 1 0 -0.526990 0.074206 2.996718 38 1 0 5.005379 -1.146470 -2.928686 39 8 0 -3.329172 -0.668654 -1.935864 40 1 0 -2.950095 -1.388874 -2.445011 41 1 0 -2.614220 1.723362 -2.428312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797083 0.000000 3 C 2.797290 1.391495 0.000000 4 C 2.738324 1.394908 2.416422 0.000000 5 C 4.077677 2.401374 1.384694 2.782104 0.000000 6 C 4.039755 2.405377 2.783417 1.386892 2.409900 7 C 4.566487 2.770325 2.402998 2.402045 1.390197 8 O 2.741158 3.481094 4.855766 3.203797 5.754991 9 Si 4.283637 4.699881 6.075665 4.002675 6.753432 10 H 1.664382 2.722220 4.047528 2.865101 5.108118 11 C 1.828361 3.006528 3.732181 3.862098 4.961008 12 C 1.832718 2.992059 3.304412 4.226794 4.662655 13 C 5.013913 4.751231 5.997853 3.608573 6.306777 14 C 5.770097 5.216903 6.318070 3.949096 6.399078 15 C 5.308687 4.923201 6.086556 3.774049 6.311131 16 C 6.646761 5.779482 6.696771 4.403371 6.499158 17 C 6.246415 5.512530 6.475536 4.244862 6.410169 18 C 6.859595 5.915234 6.770992 4.539165 6.503392 19 H 5.947594 5.502320 6.591492 4.349069 6.722713 20 H 5.121278 4.992562 6.186117 4.059404 6.567947 21 H 7.392349 6.419693 7.221160 5.061330 6.887621 22 H 6.738959 5.984338 6.849874 4.811866 6.735448 23 H 7.728743 6.634341 7.341545 5.268979 6.893209 24 H 2.398908 3.790170 4.271998 4.865054 5.601941 25 H 2.455724 2.993448 2.946582 4.258447 4.186775 26 C 2.659971 4.062046 4.507004 5.144128 5.830848 27 C 2.669894 3.801199 3.888651 5.105053 5.227891 28 H 5.648995 3.852894 3.381626 3.383057 2.143739 29 H 2.955811 2.154457 1.084126 3.401324 2.140829 30 H 2.842615 2.148239 3.393374 1.080439 3.862495 31 H 3.636930 4.848618 5.146719 5.916347 6.392269 32 H 3.020416 4.677474 5.298770 5.655397 6.655121 33 H 3.046448 3.681227 3.423307 5.036623 4.650395 34 H 2.426452 2.954543 3.417620 3.790252 4.492218 35 H 2.398803 3.595328 4.542317 4.124229 5.686176 36 H 4.937849 3.383027 2.140904 3.864458 1.082359 37 H 4.875199 3.384088 3.866513 2.137298 3.395402 38 H 3.641362 4.815206 4.813325 6.131260 6.122003 39 O 5.322056 5.722582 7.029382 5.025976 7.649184 40 H 5.158289 5.723172 6.987024 5.219914 7.699736 41 H 5.100126 5.745604 7.133187 5.133347 7.876294 6 7 8 9 10 6 C 0.000000 7 C 1.387677 0.000000 8 O 4.456637 5.589538 0.000000 9 Si 4.979113 6.287516 1.597003 0.000000 10 H 4.237933 5.182815 1.232332 2.733053 0.000000 11 C 5.061605 5.516433 3.222467 4.733000 2.657114 12 C 5.356073 5.531571 4.389468 5.941065 3.209909 13 C 4.110317 5.497932 2.914080 1.887620 3.726875 14 C 4.086389 5.415982 3.846911 2.886663 4.698294 15 C 4.134544 5.463354 3.627526 2.858319 4.106399 16 C 4.105052 5.314179 5.050474 4.187072 5.739981 17 C 4.152076 5.361182 4.883780 4.167818 5.262686 18 C 4.137184 5.284903 5.482810 4.699266 5.981590 19 H 4.553955 5.816620 3.939824 3.004282 4.915637 20 H 4.627569 5.890906 3.552946 2.963496 3.854557 21 H 4.580595 5.644364 5.874132 5.034122 6.589803 22 H 4.653915 5.721479 5.615289 5.004113 5.834222 23 H 4.630545 5.594010 6.526369 5.782190 6.959944 24 H 6.066918 6.374383 4.482423 5.971883 3.305452 25 H 5.193299 5.162228 5.070548 6.554725 3.864807 26 C 6.337174 6.625047 4.410415 5.956598 3.671897 27 C 6.185896 6.234784 5.107978 6.704915 4.097821 28 H 2.144313 1.082575 6.550610 7.110301 6.216696 29 H 3.867534 3.384441 5.409554 6.773293 4.472050 30 H 2.146691 3.384230 2.350800 2.947231 2.324297 31 H 7.027395 7.230190 5.217412 6.699977 4.620582 32 H 6.943951 7.370809 4.342714 5.831211 3.646992 33 H 5.937943 5.776442 5.595280 7.169800 4.631461 34 H 4.783398 5.075013 3.824811 5.219283 3.387477 35 H 5.361502 6.030213 2.668464 4.043717 2.498501 36 H 3.390037 2.147902 6.797589 7.829895 6.103256 37 H 1.083121 2.152991 4.747077 4.917895 4.764208 38 H 7.203536 7.197698 5.997652 7.587419 4.966621 39 O 5.869067 7.142232 2.722281 1.661907 3.952323 40 H 6.148105 7.331981 2.776794 2.237008 3.937514 41 H 6.131205 7.441444 2.556801 1.485373 3.437016 11 12 13 14 15 11 C 0.000000 12 C 2.725269 0.000000 13 C 5.790899 6.720028 0.000000 14 C 6.329915 7.551514 1.397450 0.000000 15 C 6.448218 6.827010 1.398106 2.389637 0.000000 16 C 7.360798 8.362310 2.431117 1.390743 2.766924 17 C 7.461253 7.708740 2.433504 2.772171 1.389093 18 C 7.874302 8.434201 2.813666 2.407746 2.404134 19 H 6.188200 7.774741 2.144925 1.084240 3.374694 20 H 6.404733 6.464727 2.152002 3.379512 1.086375 21 H 7.956559 9.125794 3.408589 2.148327 3.850251 22 H 8.119362 8.032228 3.410652 3.855298 2.147685 23 H 8.786780 9.240484 3.896795 3.390666 3.387376 24 H 3.311290 1.091197 6.896653 7.879911 6.924916 25 H 3.595005 1.088927 7.077626 7.875075 7.018886 26 C 1.533255 2.464941 7.151422 7.798495 7.705875 27 C 2.462728 1.536148 7.649173 8.343302 7.968542 28 H 6.554490 6.573851 6.117824 5.862859 6.020714 29 H 3.688365 2.866448 6.901726 7.292777 7.002828 30 H 3.903426 4.525296 2.612467 3.153288 2.920282 31 H 2.178088 3.437557 7.924972 8.455159 8.586899 32 H 2.163872 2.760895 7.218664 8.003503 7.747508 33 H 2.754625 2.164963 7.933539 8.478444 8.273612 34 H 1.090903 3.326016 6.047276 6.362354 6.768344 35 H 1.088265 3.568276 5.325196 5.864833 6.142827 36 H 5.709140 5.240290 7.372764 7.414772 7.345402 37 H 5.857778 6.304102 3.687837 3.436602 3.668550 38 H 3.437139 2.181013 8.607858 9.364640 8.874723 39 O 5.241697 7.026139 2.796014 3.110386 4.080691 40 H 4.764239 6.802413 3.591617 3.856707 4.873871 41 H 5.687941 6.522706 2.706777 3.894738 3.185866 16 17 18 19 20 16 C 0.000000 17 C 2.401425 0.000000 18 C 1.388730 1.389369 0.000000 19 H 2.144224 3.856364 3.387039 0.000000 20 H 3.853188 2.136853 3.381525 4.279711 0.000000 21 H 1.083352 3.384067 2.145555 2.467674 4.936514 22 H 3.384644 1.083147 2.147336 4.939489 2.456781 23 H 2.148313 2.148428 1.083131 4.282010 4.275124 24 H 8.749093 7.893340 8.755818 8.147005 6.408415 25 H 8.531422 7.741719 8.470111 8.197271 6.659130 26 C 8.838330 8.754080 9.276207 7.680710 7.513005 27 C 9.227853 8.886340 9.478571 8.386385 7.706384 28 H 5.517063 5.684106 5.420741 6.279942 6.536772 29 H 7.743554 7.467378 7.825772 7.517985 7.004200 30 H 3.838942 3.648035 4.053371 3.588940 3.216733 31 H 9.508358 9.623976 10.049910 8.221882 8.464345 32 H 9.123555 8.896626 9.529715 7.906768 7.438742 33 H 9.265244 9.074729 9.543806 8.495420 8.125058 34 H 7.294585 7.650899 7.890354 6.143529 6.877327 35 H 7.023187 7.256343 7.647485 5.618439 6.130182 36 H 7.435445 7.363852 7.408532 7.719397 7.595033 37 H 3.181056 3.431179 3.177351 4.006326 4.355514 38 H 10.262666 9.812931 10.470580 9.420105 8.528935 39 O 4.486999 5.210553 5.377075 2.655521 4.428120 40 H 5.231885 6.024633 6.174851 3.274650 5.166340 41 H 5.062139 4.537465 5.326601 4.156071 2.889380 21 22 23 24 25 21 H 0.000000 22 H 4.280973 0.000000 23 H 2.474145 2.476095 0.000000 24 H 9.589280 8.156376 9.597693 0.000000 25 H 9.286154 7.955217 9.183216 1.759835 0.000000 26 C 9.468270 9.325309 10.184932 2.869279 3.428896 27 C 9.892051 9.315526 10.303361 2.176708 2.219526 28 H 5.693929 5.978427 5.525934 7.420106 6.141199 29 H 8.275925 7.808152 8.410562 3.904810 2.401548 30 H 4.622089 4.335740 4.935724 4.979161 4.743794 31 H 10.056463 10.248276 10.952347 3.879780 4.306398 32 H 9.824095 9.443415 10.486217 2.735638 3.821871 33 H 9.843146 9.519073 10.304139 3.058531 2.456950 34 H 7.765831 8.352501 8.740228 4.120169 3.989723 35 H 7.618178 7.996064 8.620851 3.938898 4.496682 36 H 7.751228 7.626619 7.703747 6.212804 4.637144 37 H 3.609695 3.996080 3.603110 6.939079 6.183639 38 H 10.952019 10.188279 11.294723 2.436943 2.694990 39 O 5.061877 6.173887 6.422653 7.138493 7.737749 40 H 5.737108 6.985947 7.215238 6.940074 7.598016 41 H 5.984725 5.179332 6.379009 6.308392 7.147756 26 27 28 29 30 26 C 0.000000 27 C 1.530801 0.000000 28 H 7.665309 7.250484 0.000000 29 H 4.100599 3.213693 4.274357 0.000000 30 H 5.253598 5.445278 4.279453 4.291760 0.000000 31 H 1.089939 2.185772 8.226527 4.669530 6.063779 32 H 1.092922 2.156549 8.436524 4.947059 5.591640 33 H 2.154744 1.093440 6.727522 2.600331 5.559026 34 H 2.182111 2.883490 6.047969 3.396843 4.023847 35 H 2.218210 3.419204 7.049905 4.659351 3.891147 36 H 6.415014 5.660852 2.469304 2.462563 4.944852 37 H 7.212449 7.170606 2.481973 4.950635 2.464496 38 H 2.188847 1.090205 8.193767 4.025377 6.458108 39 O 6.502197 7.508739 7.896973 7.713055 4.059614 40 H 5.961729 7.100274 8.134831 7.573836 4.349188 41 H 6.689563 7.400152 8.265967 7.766011 4.081363 31 32 33 34 35 31 H 0.000000 32 H 1.760749 0.000000 33 H 2.474275 3.053108 0.000000 34 H 2.438136 3.060551 2.747971 0.000000 35 H 2.714001 2.443835 3.817969 1.770339 0.000000 36 H 6.882302 7.300955 4.938455 5.162307 6.519499 37 H 7.901656 7.757190 6.970259 5.603728 6.003036 38 H 2.593908 2.479722 1.762112 3.893973 4.299399 39 O 7.030394 6.407234 7.906987 5.568361 4.348376 40 H 6.382983 5.863946 7.498797 5.079015 3.784127 41 H 7.496134 6.344196 8.021023 6.352378 4.989207 36 37 38 39 40 36 H 0.000000 37 H 4.289914 0.000000 38 H 6.454667 8.198022 0.000000 39 O 8.696736 5.721400 8.407065 0.000000 40 H 8.714578 6.133877 7.973849 0.960024 0.000000 41 H 8.950336 6.042117 8.157487 2.544680 3.130351 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005017 0.1944261 0.1456351 Leave Link 202 at Tue Feb 27 22:35:56 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.8662234058 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028332979 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.8633901078 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 382.936 Ang**2 GePol: Cavity volume = 481.305 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145398662 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.8488502416 Hartrees. Leave Link 301 at Tue Feb 27 22:35:56 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.61D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 22:35:59 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 22:35:59 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000311 -0.000108 -0.000023 Rot= 1.000000 0.000015 -0.000015 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16537052038 Leave Link 401 at Tue Feb 27 22:36:07 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 2721 1482. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-15 for 3305 1385. E= -1403.68643691383 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.68643691383 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-04 BMatP= 9.19D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.732 Goal= None Shift= 0.000 RMSDP=8.80D-05 MaxDP=8.42D-03 OVMax= 1.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.77D-05 CP: 9.99D-01 E= -1403.68772893733 Delta-E= -0.001292023509 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.68772893733 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 9.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.137D+00 0.863D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D+00 0.863D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=3.35D-03 DE=-1.29D-03 OVMax= 6.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 9.99D-01 1.00D+00 E= -1403.68778091914 Delta-E= -0.000051981804 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.68778091914 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.799D-01 0.528D+00 0.552D+00 Coeff-En: 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.796D-01 0.527D+00 0.552D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=3.11D-03 DE=-5.20D-05 OVMax= 2.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 9.99D-01 1.20D+00 7.30D-01 E= -1403.68789959528 Delta-E= -0.000118676141 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.68789959528 IErMin= 4 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.122D-01 0.941D-01 0.911D+00 Coeff: -0.174D-01 0.122D-01 0.941D-01 0.911D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=4.40D-04 DE=-1.19D-04 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 9.99D-01 1.23D+00 8.36D-01 1.12D+00 E= -1403.68790297797 Delta-E= -0.000003382690 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.68790297797 IErMin= 5 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.529D-01-0.293D-01 0.332D+00 0.748D+00 Coeff: 0.190D-02-0.529D-01-0.293D-01 0.332D+00 0.748D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.31D-04 DE=-3.38D-06 OVMax= 2.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.24D+00 8.55D-01 1.21D+00 9.49D-01 E= -1403.68790357994 Delta-E= -0.000000601968 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.68790357994 IErMin= 6 ErrMin= 6.14D-06 ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.220D-01-0.245D-01 0.198D-01 0.296D+00 0.728D+00 Coeff: 0.286D-02-0.220D-01-0.245D-01 0.198D-01 0.296D+00 0.728D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=8.98D-05 DE=-6.02D-07 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 9.99D-01 1.24D+00 8.59D-01 1.24D+00 1.01D+00 CP: 9.72D-01 E= -1403.68790365259 Delta-E= -0.000000072650 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.68790365259 IErMin= 7 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.402D-02-0.736D-02-0.196D-01 0.534D-01 0.287D+00 Coeff-Com: 0.689D+00 Coeff: 0.922D-03-0.402D-02-0.736D-02-0.196D-01 0.534D-01 0.287D+00 Coeff: 0.689D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.23D-05 DE=-7.26D-08 OVMax= 3.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.99D-01 1.24D+00 8.59D-01 1.25D+00 1.02D+00 CP: 1.04D+00 9.74D-01 E= -1403.68790365945 Delta-E= -0.000000006866 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.68790365945 IErMin= 8 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04 0.148D-02 0.364D-03-0.111D-01-0.188D-01 0.180D-01 Coeff-Com: 0.263D+00 0.747D+00 Coeff: -0.280D-04 0.148D-02 0.364D-03-0.111D-01-0.188D-01 0.180D-01 Coeff: 0.263D+00 0.747D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=5.89D-06 DE=-6.87D-09 OVMax= 1.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 9.99D-01 1.24D+00 8.58D-01 1.25D+00 1.03D+00 CP: 1.05D+00 1.06D+00 1.23D+00 E= -1403.68790366031 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.68790366031 IErMin= 9 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.107D-02 0.103D-02-0.230D-02-0.143D-01-0.265D-01 Coeff-Com: 0.251D-01 0.298D+00 0.718D+00 Coeff: -0.116D-03 0.107D-02 0.103D-02-0.230D-02-0.143D-01-0.265D-01 Coeff: 0.251D-01 0.298D+00 0.718D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.38D-06 DE=-8.55D-10 OVMax= 5.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 9.99D-01 1.24D+00 8.58D-01 1.25D+00 1.03D+00 CP: 1.06D+00 1.09D+00 1.34D+00 1.12D+00 E= -1403.68790366034 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.68790366034 IErMin=10 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-12 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.221D-03 0.327D-03 0.253D-03-0.352D-02-0.109D-01 Coeff-Com: -0.148D-01 0.351D-01 0.242D+00 0.751D+00 Coeff: -0.351D-04 0.221D-03 0.327D-03 0.253D-03-0.352D-02-0.109D-01 Coeff: -0.148D-01 0.351D-01 0.242D+00 0.751D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=8.22D-07 DE=-2.82D-11 OVMax= 1.68D-06 Error on total polarization charges = 0.00968 SCF Done: E(RM062X) = -1403.68790366 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0035 KE= 1.398775468702D+03 PE=-6.906906586678D+03 EE= 2.301594364074D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Tue Feb 27 22:53:27 2018, MaxMem= 3087007744 cpu: 12404.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:53:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49509564D+02 Leave Link 801 at Tue Feb 27 22:53:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 22:53:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:53:28 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 22:53:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 22:53:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Tue Feb 27 22:53:48 2018, MaxMem= 3087007744 cpu: 236.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 22:53:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 22:57:47 2018, MaxMem= 3087007744 cpu: 2858.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.03626731D+00-9.56477988D-01 2.97103701D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003585315 0.012944425 -0.005932418 2 6 0.002930752 -0.004548934 0.000369527 3 6 0.000072037 -0.000693313 0.002253615 4 6 0.002848315 -0.001233533 0.001337048 5 6 0.000305683 0.000330591 0.001717553 6 6 0.000094989 -0.000193220 0.000363272 7 6 0.000165919 -0.000123209 0.000944231 8 8 0.017729648 0.004033391 -0.003214297 9 14 -0.007885320 0.005964484 0.004091908 10 1 -0.032836267 -0.005104745 -0.002303279 11 6 0.003131558 -0.004899395 0.003217298 12 6 0.002136332 -0.003126932 0.000882594 13 6 0.001844436 -0.000607003 -0.000179545 14 6 0.000125259 -0.000471705 -0.000477661 15 6 0.000408656 0.000251019 -0.000491347 16 6 -0.000079885 0.000062288 -0.000574544 17 6 -0.000174762 -0.000089570 -0.000379760 18 6 0.000022697 -0.000084737 -0.000572406 19 1 0.000038836 -0.000077397 0.000107274 20 1 0.000099949 0.000073780 0.000098546 21 1 0.000028615 -0.000025655 -0.000097150 22 1 0.000026399 -0.000033224 -0.000082106 23 1 0.000048436 -0.000033595 -0.000043425 24 1 0.000068471 -0.000117689 0.000208748 25 1 0.000492115 -0.000252217 -0.000081214 26 6 0.000735116 -0.000416742 0.000264267 27 6 0.001409119 0.000781512 -0.000607124 28 1 -0.000041912 0.000011457 0.000074205 29 1 -0.000091680 -0.000137254 0.000027763 30 1 0.000129460 0.000255679 0.000739936 31 1 0.000186715 0.000018479 -0.000261054 32 1 -0.000071587 0.000116939 0.000113915 33 1 -0.000053457 -0.000032809 -0.000013454 34 1 0.000332896 -0.000985440 -0.000342023 35 1 0.000601524 -0.001076489 -0.000390640 36 1 -0.000020358 0.000038045 0.000255665 37 1 0.000036156 -0.000005047 0.000111275 38 1 0.000153385 -0.000411971 -0.000217819 39 8 0.008080726 0.000887705 0.000082548 40 1 -0.000930876 -0.000446145 -0.000500010 41 1 0.001487222 -0.000541821 -0.000499915 ------------------------------------------------------------------- Cartesian Forces: Max 0.032836267 RMS 0.004006635 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 22:57:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 300 Point Number: 9 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925787 -0.251600 -1.203914 2 6 1.800974 -0.384910 0.583867 3 6 2.872115 -0.794977 1.371749 4 6 0.575570 -0.070497 1.171488 5 6 2.717064 -0.895854 2.744032 6 6 0.426790 -0.172469 2.546601 7 6 1.495281 -0.585127 3.329984 8 8 -0.733958 0.130999 -1.745506 9 14 -2.264249 0.556243 -1.578790 10 1 0.463686 0.405708 -1.651545 11 6 1.770465 -1.877370 -2.025892 12 6 3.654980 0.067487 -1.720567 13 6 -2.713977 1.041145 0.189182 14 6 -3.365002 0.164018 1.060779 15 6 -2.332232 2.287595 0.694486 16 6 -3.617459 0.512254 2.383339 17 6 -2.576565 2.644698 2.014470 18 6 -3.220992 1.753544 2.863531 19 1 -3.684258 -0.804424 0.692305 20 1 -1.830678 2.998097 0.043455 21 1 -4.127240 -0.183284 3.039083 22 1 -2.269722 3.616994 2.380114 23 1 -3.418640 2.028297 3.892422 24 1 3.628661 0.820280 -2.510074 25 1 4.255033 0.466226 -0.904047 26 6 2.962109 -1.929047 -2.989315 27 6 4.147182 -1.280062 -2.269749 28 1 1.379846 -0.664154 4.403483 29 1 3.826697 -1.037598 0.918718 30 1 -0.253804 0.241087 0.553101 31 1 3.180114 -2.953697 -3.290202 32 1 2.731757 -1.361920 -3.894734 33 1 4.462246 -1.922010 -1.442556 34 1 1.824154 -2.674626 -1.283214 35 1 0.796423 -1.917118 -2.509610 36 1 3.548206 -1.216110 3.358962 37 1 -0.526990 0.074206 2.996718 38 1 5.005379 -1.146470 -2.928686 39 8 -3.329172 -0.668654 -1.935864 40 1 -2.950095 -1.388874 -2.445011 41 1 -2.614220 1.723362 -2.428312 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 1.04760 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. Point Number 10 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 22:57:47 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925611 -0.250826 -1.204260 2 6 0 1.801407 -0.385592 0.583921 3 6 0 2.872120 -0.795078 1.372084 4 6 0 0.575992 -0.070681 1.171689 5 6 0 2.717108 -0.895805 2.744285 6 6 0 0.426800 -0.172498 2.546655 7 6 0 1.495305 -0.585147 3.330123 8 8 0 -0.731972 0.131416 -1.745858 9 14 0 -2.264768 0.556625 -1.578522 10 1 0 0.404609 0.396568 -1.655704 11 6 0 1.770911 -1.878082 -2.025423 12 6 0 3.655326 0.066987 -1.720413 13 6 0 -2.713699 1.041055 0.189153 14 6 0 -3.364984 0.163948 1.060707 15 6 0 -2.332170 2.287634 0.694412 16 6 0 -3.617471 0.512264 2.383252 17 6 0 -2.576590 2.644684 2.014414 18 6 0 -3.220988 1.753532 2.863445 19 1 0 -3.684190 -0.804564 0.692501 20 1 0 -1.830496 2.998234 0.043635 21 1 0 -4.127188 -0.183331 3.038907 22 1 0 -2.269671 3.616934 2.379966 23 1 0 -3.418551 2.028237 3.892344 24 1 0 3.628755 0.820042 -2.509669 25 1 0 4.255980 0.465755 -0.904212 26 6 0 2.962215 -1.929104 -2.989275 27 6 0 4.147403 -1.279949 -2.269842 28 1 0 1.379770 -0.664135 4.403614 29 1 0 3.826524 -1.037842 0.918758 30 1 0 -0.253570 0.241554 0.554441 31 1 0 3.180431 -2.953664 -3.290662 32 1 0 2.731634 -1.361710 -3.894533 33 1 0 4.462151 -1.922084 -1.442588 34 1 0 1.824720 -2.676378 -1.283835 35 1 0 0.797503 -1.919046 -2.510342 36 1 0 3.548168 -1.216045 3.359417 37 1 0 -0.526926 0.074195 2.996923 38 1 0 5.005659 -1.147243 -2.929091 39 8 0 -3.328261 -0.668550 -1.935858 40 1 0 -2.951795 -1.389691 -2.445899 41 1 0 -2.611495 1.722374 -2.429231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797549 0.000000 3 C 2.798148 1.391152 0.000000 4 C 2.738441 1.395092 2.416012 0.000000 5 C 4.078415 2.401249 1.384598 2.781774 0.000000 6 C 4.040041 2.405676 2.783310 1.386779 2.409925 7 C 4.567008 2.770405 2.402834 2.401801 1.390150 8 O 2.739012 3.480400 4.854836 3.203700 5.754365 9 Si 4.283845 4.700821 6.076248 4.003385 6.753910 10 H 1.713583 2.752951 4.083641 2.870861 5.135930 11 C 1.829263 3.006183 3.732106 3.862131 4.960874 12 C 1.832848 2.991955 3.304557 4.226760 4.662697 13 C 5.013358 4.751562 5.997673 3.608794 6.306646 14 C 5.769966 5.217367 6.318081 3.949513 6.399168 15 C 5.308242 4.923901 6.086624 3.774500 6.311218 16 C 6.646677 5.779963 6.696745 4.403730 6.499223 17 C 6.246091 5.513233 6.475569 4.245252 6.410227 18 C 6.859385 5.915787 6.770933 4.539476 6.503397 19 H 5.947621 5.502645 6.591444 4.349408 6.722705 20 H 5.120739 4.993286 6.186161 4.059794 6.567933 21 H 7.392253 6.419977 7.221001 5.061531 6.887584 22 H 6.738445 5.984954 6.849795 4.812093 6.735392 23 H 7.728491 6.634772 7.341347 5.269136 6.893067 24 H 2.398238 3.789862 4.271897 4.864683 5.601719 25 H 2.456448 2.994038 2.947251 4.259042 4.187302 26 C 2.660347 4.061729 4.507281 5.144066 5.831080 27 C 2.670378 3.800992 3.889096 5.105041 5.228267 28 H 5.649515 3.852975 3.381484 3.382837 2.143716 29 H 2.956361 2.153751 1.084124 3.400785 2.140917 30 H 2.843290 2.148747 3.393094 1.080120 3.861856 31 H 3.637716 4.848618 5.147402 5.916694 6.392967 32 H 3.020150 4.677038 5.298874 5.655100 6.655162 33 H 3.046955 3.680640 3.423553 5.036305 4.650627 34 H 2.428953 2.955801 3.419100 3.791910 4.493612 35 H 2.400299 3.596355 4.543189 4.125878 5.687092 36 H 4.938774 3.382928 2.140969 3.864174 1.082405 37 H 4.875501 3.384540 3.866426 2.137497 3.395362 38 H 3.642156 4.815454 4.814157 6.131667 6.122735 39 O 5.320987 5.722137 7.028742 5.025682 7.648651 40 H 5.160211 5.725466 6.989173 5.222261 7.701844 41 H 5.097000 5.744242 7.131451 5.132420 7.874905 6 7 8 9 10 6 C 0.000000 7 C 1.387733 0.000000 8 O 4.456544 5.589259 0.000000 9 Si 4.979281 6.287813 1.599459 0.000000 10 H 4.240772 5.197293 1.170577 2.675285 0.000000 11 C 5.061576 5.516296 3.221904 4.734367 2.679086 12 C 5.356173 5.531625 4.387845 5.942002 3.268022 13 C 4.110141 5.497812 2.915296 1.887031 3.680042 14 C 4.086424 5.416068 3.848457 2.886209 4.652186 15 C 4.134606 5.463461 3.628337 2.857825 4.072977 16 C 4.105086 5.314259 5.051802 4.186577 5.701200 17 C 4.152126 5.361271 4.884545 4.167302 5.235584 18 C 4.137186 5.284943 5.483807 4.698724 5.950548 19 H 4.553860 5.816559 3.941731 3.004187 4.865703 20 H 4.627529 5.890888 3.553546 2.963349 3.827808 21 H 4.580529 5.644351 5.875418 5.033566 6.550789 22 H 4.653873 5.721480 5.615673 5.003513 5.814566 23 H 4.630426 5.593912 6.527248 5.781629 6.932514 24 H 6.066634 6.374114 4.480351 5.972439 3.362097 25 H 5.194080 5.162878 5.069499 6.556151 3.924613 26 C 6.337232 6.625167 4.408951 5.957384 3.705200 27 C 6.186111 6.235061 5.106350 6.705734 4.146852 28 H 2.144331 1.082576 6.550448 7.110476 6.228272 29 H 3.867427 3.384405 5.408071 6.773668 4.516070 30 H 2.145521 3.383254 2.352100 2.948511 2.311270 31 H 7.027918 7.230789 5.216420 6.701026 4.647830 32 H 6.943730 7.370700 4.340829 5.831634 3.676811 33 H 5.937943 5.776534 5.593545 7.170350 4.678163 34 H 4.785003 5.076453 3.825421 5.221405 3.405583 35 H 5.362935 6.031355 2.669855 4.046572 2.499367 36 H 3.390060 2.147821 6.796991 7.830442 6.134649 37 H 1.083140 2.152945 4.747556 4.918082 4.755903 38 H 7.204156 7.198354 5.996284 7.588565 5.017422 39 O 5.868515 7.141729 2.723373 1.661252 3.891951 40 H 6.149964 7.333923 2.780546 2.238861 3.883372 41 H 6.130352 7.440471 2.555534 1.484215 3.384227 11 12 13 14 15 11 C 0.000000 12 C 2.725315 0.000000 13 C 5.791151 6.720098 0.000000 14 C 6.330206 7.551740 1.397532 0.000000 15 C 6.448719 6.827354 1.398146 2.389753 0.000000 16 C 7.361035 8.362530 2.431151 1.390755 2.766969 17 C 7.461667 7.709100 2.433517 2.772215 1.389112 18 C 7.874561 8.434446 2.813682 2.407774 2.404156 19 H 6.188512 7.774976 2.145115 1.084197 3.374856 20 H 6.405435 6.465161 2.152156 3.379684 1.086342 21 H 7.956582 9.125859 3.408543 2.148216 3.850249 22 H 8.119666 8.032486 3.410569 3.855291 2.147566 23 H 8.786912 9.240632 3.896790 3.390665 3.387371 24 H 3.311487 1.091203 6.896318 7.879748 6.924780 25 H 3.595310 1.089030 7.078336 7.875982 7.019869 26 C 1.533238 2.464710 7.151241 7.798504 7.705903 27 C 2.462766 1.535659 7.649081 8.343462 7.968646 28 H 6.554325 6.573918 6.117667 5.862887 6.020766 29 H 3.687784 2.866213 6.901351 7.292615 7.002759 30 H 3.904751 4.526025 2.612445 3.153288 2.920037 31 H 2.178176 3.437374 7.925128 8.455553 8.587246 32 H 2.164070 2.760649 7.218131 8.003174 7.747144 33 H 2.753980 2.164383 7.933196 8.478329 8.273530 34 H 1.090928 3.326825 6.048657 6.363754 6.770127 35 H 1.088277 3.568678 5.327101 5.866648 6.145035 36 H 5.709067 5.240451 7.372655 7.414857 7.345501 37 H 5.857935 6.304327 3.687867 3.436795 3.668757 38 H 3.437199 2.181435 8.608169 9.365115 8.875353 39 O 5.241426 7.025519 2.795730 3.110274 4.080385 40 H 4.766474 6.804578 3.592870 3.857565 4.875265 41 H 5.686109 6.520412 2.707503 3.895652 3.186642 16 17 18 19 20 16 C 0.000000 17 C 2.401393 0.000000 18 C 1.388715 1.389337 0.000000 19 H 2.144091 3.856364 3.386946 0.000000 20 H 3.853198 2.136732 3.381432 4.280009 0.000000 21 H 1.083304 3.384023 2.145559 2.467346 4.936477 22 H 3.384605 1.083096 2.147330 4.939438 2.456442 23 H 2.148279 2.148378 1.083110 4.281859 4.274971 24 H 8.748896 7.893221 8.755611 8.146925 6.408377 25 H 8.532339 7.742747 8.471049 8.198141 6.660109 26 C 8.838359 8.754131 9.276214 7.680805 7.513141 27 C 9.228032 8.886489 9.478704 8.386616 7.706510 28 H 5.517082 5.684131 5.420721 6.279791 6.536679 29 H 7.743425 7.467351 7.825663 7.517742 7.004115 30 H 3.838445 3.647325 4.052548 3.589231 3.216660 31 H 9.508808 9.624377 10.050318 8.222362 8.464751 32 H 9.123240 8.896297 9.529361 7.906586 7.438502 33 H 9.265171 9.074696 9.543726 8.495312 8.125010 34 H 7.296055 7.652691 7.891971 6.144728 6.879244 35 H 7.024993 7.258482 7.649424 5.620129 6.132603 36 H 7.435477 7.363893 7.408498 7.719375 7.595036 37 H 3.181189 3.431306 3.177414 4.006357 4.355594 38 H 10.263203 9.813636 10.471184 9.420554 8.529660 39 O 4.486945 5.210295 5.376922 2.655834 4.427979 40 H 5.232711 6.025891 6.175877 3.275413 5.168073 41 H 5.063234 4.538486 5.327745 4.157078 2.890129 21 22 23 24 25 21 H 0.000000 22 H 4.280956 0.000000 23 H 2.474177 2.476120 0.000000 24 H 9.588957 8.156136 9.597397 0.000000 25 H 9.286927 7.956122 9.184048 1.759666 0.000000 26 C 9.468175 9.325231 10.184862 2.869164 3.428800 27 C 9.892131 9.315526 10.303412 2.176345 2.219058 28 H 5.693873 5.978389 5.525772 7.419851 6.141844 29 H 8.275673 7.808052 8.410361 3.904479 2.401761 30 H 4.621473 4.334790 4.934667 4.979544 4.744890 31 H 10.056813 10.248532 10.952693 3.879665 4.306318 32 H 9.823676 9.442949 10.485799 2.735455 3.821686 33 H 9.842958 9.518933 10.303980 3.058180 2.456446 34 H 7.767020 8.354236 8.741747 4.120942 3.991007 35 H 7.619676 7.998109 8.622677 3.939364 4.497554 36 H 7.751149 7.626550 7.703541 6.212754 4.637670 37 H 3.609705 3.996098 3.602993 6.938913 6.184526 38 H 10.952398 10.188911 11.295264 2.437620 2.695166 39 O 5.061818 6.173518 6.422519 7.137592 7.737678 40 H 5.737591 6.987171 7.216192 6.941946 7.600757 41 H 5.985780 5.180210 6.380220 6.305663 7.146117 26 27 28 29 30 26 C 0.000000 27 C 1.530901 0.000000 28 H 7.665448 7.250795 0.000000 29 H 4.100500 3.213837 4.274399 0.000000 30 H 5.254613 5.446110 4.278342 4.291474 0.000000 31 H 1.090034 2.185962 8.227163 4.669799 6.065196 32 H 1.092976 2.156550 8.436433 4.946862 5.592430 33 H 2.154553 1.093504 6.727673 2.600357 5.559450 34 H 2.181934 2.883935 6.049313 3.397563 4.026522 35 H 2.217082 3.418789 7.051002 4.659422 3.894335 36 H 6.415426 5.661424 2.469190 2.462937 4.944259 37 H 7.212619 7.170904 2.481814 4.950548 2.463422 38 H 2.188742 1.090332 8.194451 4.025949 6.459353 39 O 6.501444 7.508056 7.896486 7.712078 4.060000 40 H 5.963366 7.102229 8.136628 7.575640 4.352404 41 H 6.686792 7.397436 8.265192 7.763756 4.081046 31 32 33 34 35 31 H 0.000000 32 H 1.760795 0.000000 33 H 2.474336 3.052989 0.000000 34 H 2.437661 3.060488 2.747764 0.000000 35 H 2.712504 2.442841 3.817035 1.770041 0.000000 36 H 6.883175 7.301215 4.938938 5.163588 6.520310 37 H 7.902287 7.757074 6.970314 5.605424 6.004755 38 H 2.593327 2.479771 1.762234 3.894033 4.298791 39 O 7.029958 6.406185 7.906022 5.568637 4.349218 40 H 6.384656 5.865210 7.500445 5.081442 3.787031 41 H 7.493584 6.340955 8.018230 6.351453 4.988766 36 37 38 39 40 36 H 0.000000 37 H 4.289814 0.000000 38 H 6.455568 8.198722 0.000000 39 O 8.696261 5.721143 8.406538 0.000000 40 H 8.716729 6.135736 7.975796 0.960163 0.000000 41 H 8.948977 6.041942 8.155097 2.544344 3.130660 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4004812 0.1944274 0.1456328 Leave Link 202 at Tue Feb 27 22:57:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.8736312192 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028295566 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.8708016626 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3432 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.94D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 382.952 Ang**2 GePol: Cavity volume = 481.332 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145408426 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.8562608201 Hartrees. Leave Link 301 at Tue Feb 27 22:57:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.60D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 22:57:50 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 22:57:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000315 -0.000096 -0.000029 Rot= 1.000000 0.000014 -0.000015 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16512943636 Leave Link 401 at Tue Feb 27 22:57:58 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35335872. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2243 544. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 5.87D-15 for 2576 2545. E= -1403.69059389033 DIIS: error= 6.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.69059389033 IErMin= 1 ErrMin= 6.98D-04 ErrMax= 6.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.737 Goal= None Shift= 0.000 RMSDP=9.26D-05 MaxDP=8.61D-03 OVMax= 1.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.23D-05 CP: 9.99D-01 E= -1403.69197226095 Delta-E= -0.001378370626 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.69197226095 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.167D+00 0.833D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=3.46D-03 DE=-1.38D-03 OVMax= 7.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-05 CP: 9.99D-01 9.93D-01 E= -1403.69203148346 Delta-E= -0.000059222509 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.69203148346 IErMin= 3 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: -0.700D-01 0.503D+00 0.567D+00 Coeff-En: 0.000D+00 0.384D+00 0.616D+00 Coeff: -0.698D-01 0.502D+00 0.567D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.96D-03 DE=-5.92D-05 OVMax= 3.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 9.99D-01 1.19D+00 7.28D-01 E= -1403.69215996412 Delta-E= -0.000128480658 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.69215996412 IErMin= 4 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 1.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.331D-01 0.110D+00 0.875D+00 Coeff: -0.177D-01 0.331D-01 0.110D+00 0.875D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=4.01D-04 DE=-1.28D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 9.99D-01 1.21D+00 8.26D-01 1.12D+00 E= -1403.69216284239 Delta-E= -0.000002878275 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.69216284239 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03-0.406D-01-0.204D-01 0.313D+00 0.748D+00 Coeff: 0.502D-03-0.406D-01-0.204D-01 0.313D+00 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.12D-04 DE=-2.88D-06 OVMax= 2.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.99D-01 1.22D+00 8.46D-01 1.21D+00 9.69D-01 E= -1403.69216334514 Delta-E= -0.000000502746 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.69216334514 IErMin= 6 ErrMin= 5.93D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.198D-01-0.229D-01 0.910D-02 0.300D+00 0.732D+00 Coeff: 0.246D-02-0.198D-01-0.229D-01 0.910D-02 0.300D+00 0.732D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=8.67D-05 DE=-5.03D-07 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 9.99D-01 1.22D+00 8.52D-01 1.24D+00 1.04D+00 CP: 9.84D-01 E= -1403.69216341401 Delta-E= -0.000000068874 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.69216341401 IErMin= 7 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-03-0.380D-02-0.702D-02-0.221D-01 0.503D-01 0.281D+00 Coeff-Com: 0.701D+00 Coeff: 0.822D-03-0.380D-02-0.702D-02-0.221D-01 0.503D-01 0.281D+00 Coeff: 0.701D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.10D-05 DE=-6.89D-08 OVMax= 3.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 9.99D-01 1.22D+00 8.51D-01 1.24D+00 1.05D+00 CP: 1.05D+00 9.77D-01 E= -1403.69216342036 Delta-E= -0.000000006345 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.69216342036 IErMin= 8 ErrMin= 7.75D-07 ErrMax= 7.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-04 0.130D-02 0.296D-03-0.107D-01-0.209D-01 0.154D-01 Coeff-Com: 0.271D+00 0.744D+00 Coeff: -0.194D-04 0.130D-02 0.296D-03-0.107D-01-0.209D-01 0.154D-01 Coeff: 0.271D+00 0.744D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=5.37D-06 DE=-6.35D-09 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 9.99D-01 1.22D+00 8.51D-01 1.24D+00 1.05D+00 CP: 1.06D+00 1.05D+00 1.24D+00 E= -1403.69216342122 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.69216342122 IErMin= 9 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.979D-03 0.964D-03-0.182D-02-0.149D-01-0.268D-01 Coeff-Com: 0.282D-01 0.298D+00 0.716D+00 Coeff: -0.102D-03 0.979D-03 0.964D-03-0.182D-02-0.149D-01-0.268D-01 Coeff: 0.282D-01 0.298D+00 0.716D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.49D-06 DE=-8.66D-10 OVMax= 5.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 9.99D-01 1.22D+00 8.51D-01 1.24D+00 1.05D+00 CP: 1.06D+00 1.08D+00 1.37D+00 1.13D+00 E= -1403.69216342130 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.69216342130 IErMin=10 ErrMin= 6.91D-08 ErrMax= 6.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-12 BMatP= 7.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.197D-03 0.305D-03 0.409D-03-0.339D-02-0.107D-01 Coeff-Com: -0.155D-01 0.315D-01 0.242D+00 0.755D+00 Coeff: -0.299D-04 0.197D-03 0.305D-03 0.409D-03-0.339D-02-0.107D-01 Coeff: -0.155D-01 0.315D-01 0.242D+00 0.755D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=9.86D-07 DE=-7.91D-11 OVMax= 1.84D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.84D-09 CP: 9.99D-01 1.22D+00 8.51D-01 1.24D+00 1.05D+00 CP: 1.06D+00 1.09D+00 1.41D+00 1.21D+00 1.07D+00 E= -1403.69216342130 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1403.69216342130 IErMin=11 ErrMin= 2.72D-08 ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 6.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-05-0.694D-04-0.164D-04 0.499D-03 0.803D-03-0.300D-03 Coeff-Com: -0.106D-01-0.333D-01-0.848D-02 0.313D+00 0.738D+00 Coeff: 0.261D-05-0.694D-04-0.164D-04 0.499D-03 0.803D-03-0.300D-03 Coeff: -0.106D-01-0.333D-01-0.848D-02 0.313D+00 0.738D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=2.33D-07 DE= 2.73D-12 OVMax= 7.43D-07 Error on total polarization charges = 0.00971 SCF Done: E(RM062X) = -1403.69216342 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0035 KE= 1.398803569022D+03 PE=-6.906910678522D+03 EE= 2.301558685259D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Tue Feb 27 23:16:40 2018, MaxMem= 3087007744 cpu: 13375.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 23:16:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56970657D+02 Leave Link 801 at Tue Feb 27 23:16:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 23:16:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 23:16:41 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 23:16:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 23:16:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41093 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 23:17:01 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 23:17:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 23:20:59 2018, MaxMem= 3087007744 cpu: 2848.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.72084296D+00-8.93095062D-01 2.74074114D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002025244 0.015534743 -0.006745893 2 6 0.003372431 -0.005398101 0.000377011 3 6 0.000010632 -0.000762767 0.002639101 4 6 0.003310013 -0.001460464 0.001618034 5 6 0.000338899 0.000409804 0.001975946 6 6 0.000053821 -0.000215068 0.000420964 7 6 0.000183615 -0.000146188 0.001083965 8 8 0.017782231 0.003359172 -0.003824062 9 14 -0.009845974 0.006958766 0.005070023 10 1 -0.037262802 -0.004534403 -0.003002817 11 6 0.003355232 -0.005454055 0.003634920 12 6 0.002875947 -0.004216815 0.001405967 13 6 0.002221656 -0.000732604 -0.000242898 14 6 0.000128966 -0.000573692 -0.000564542 15 6 0.000480919 0.000315764 -0.000593220 16 6 -0.000096320 0.000080260 -0.000682669 17 6 -0.000210916 -0.000112244 -0.000451305 18 6 0.000031798 -0.000098269 -0.000674583 19 1 0.000043664 -0.000095577 0.000133774 20 1 0.000121453 0.000092935 0.000121938 21 1 0.000034458 -0.000032239 -0.000116870 22 1 0.000033826 -0.000039485 -0.000099909 23 1 0.000059821 -0.000040353 -0.000050674 24 1 0.000039507 -0.000172237 0.000282087 25 1 0.000680507 -0.000324206 -0.000123019 26 6 0.000790755 -0.000440100 0.000310214 27 6 0.001828125 0.000855106 -0.000760294 28 1 -0.000050173 0.000013069 0.000085630 29 1 -0.000121218 -0.000159654 0.000019248 30 1 0.000146373 0.000324702 0.000871337 31 1 0.000195555 0.000019243 -0.000297694 32 1 -0.000080344 0.000138135 0.000129164 33 1 -0.000061146 -0.000060897 -0.000027164 34 1 0.000349676 -0.001143697 -0.000411223 35 1 0.000699762 -0.001276115 -0.000511027 36 1 -0.000026960 0.000042831 0.000297969 37 1 0.000040839 -0.000007296 0.000140046 38 1 0.000188756 -0.000541444 -0.000280930 39 8 0.009680103 0.001111212 0.000049461 40 1 -0.001151420 -0.000550691 -0.000575182 41 1 0.001853173 -0.000667080 -0.000630823 ------------------------------------------------------------------- Cartesian Forces: Max 0.037262802 RMS 0.004504073 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 23:21:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 300 Point Number: 10 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925611 -0.250826 -1.204260 2 6 1.801407 -0.385592 0.583921 3 6 2.872120 -0.795078 1.372084 4 6 0.575992 -0.070681 1.171689 5 6 2.717108 -0.895805 2.744285 6 6 0.426800 -0.172498 2.546655 7 6 1.495305 -0.585147 3.330123 8 8 -0.731972 0.131416 -1.745858 9 14 -2.264768 0.556625 -1.578522 10 1 0.404609 0.396568 -1.655704 11 6 1.770911 -1.878082 -2.025423 12 6 3.655326 0.066987 -1.720413 13 6 -2.713699 1.041055 0.189153 14 6 -3.364984 0.163948 1.060707 15 6 -2.332170 2.287634 0.694412 16 6 -3.617471 0.512264 2.383252 17 6 -2.576590 2.644684 2.014414 18 6 -3.220988 1.753532 2.863445 19 1 -3.684190 -0.804564 0.692501 20 1 -1.830496 2.998234 0.043635 21 1 -4.127188 -0.183331 3.038907 22 1 -2.269671 3.616934 2.379966 23 1 -3.418551 2.028237 3.892344 24 1 3.628755 0.820042 -2.509669 25 1 4.255980 0.465755 -0.904212 26 6 2.962215 -1.929104 -2.989275 27 6 4.147403 -1.279949 -2.269842 28 1 1.379770 -0.664135 4.403614 29 1 3.826524 -1.037842 0.918758 30 1 -0.253570 0.241554 0.554441 31 1 3.180431 -2.953664 -3.290662 32 1 2.731634 -1.361710 -3.894533 33 1 4.462151 -1.922084 -1.442588 34 1 1.824720 -2.676378 -1.283835 35 1 0.797503 -1.919046 -2.510342 36 1 3.548168 -1.216045 3.359417 37 1 -0.526926 0.074195 2.996923 38 1 5.005659 -1.147243 -2.929091 39 8 -3.328261 -0.668550 -1.935858 40 1 -2.951795 -1.389691 -2.445899 41 1 -2.611495 1.722374 -2.429231 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 1.16405 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. Point Number 11 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 23:21:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925538 -0.249991 -1.204615 2 6 0 1.801860 -0.386326 0.583970 3 6 0 2.872119 -0.795180 1.372440 4 6 0 0.576439 -0.070879 1.171910 5 6 0 2.717153 -0.895749 2.744552 6 6 0 0.426806 -0.172527 2.546712 7 6 0 1.495329 -0.585168 3.330269 8 8 0 -0.730271 0.131705 -1.746250 9 14 0 -2.265354 0.557031 -1.578221 10 1 0 0.345290 0.389656 -1.660548 11 6 0 1.771349 -1.878804 -2.024940 12 6 0 3.655739 0.066388 -1.720202 13 6 0 -2.713395 1.040956 0.189119 14 6 0 -3.364966 0.163870 1.060630 15 6 0 -2.332104 2.287678 0.694331 16 6 0 -3.617484 0.512276 2.383158 17 6 0 -2.576618 2.644669 2.014353 18 6 0 -3.220983 1.753519 2.863353 19 1 0 -3.684120 -0.804721 0.692719 20 1 0 -1.830295 2.998389 0.043835 21 1 0 -4.127132 -0.183384 3.038715 22 1 0 -2.269614 3.616871 2.379804 23 1 0 -3.418453 2.028171 3.892262 24 1 0 3.628799 0.819739 -2.509186 25 1 0 4.257139 0.465210 -0.904427 26 6 0 2.962319 -1.929161 -2.989233 27 6 0 4.147662 -1.279838 -2.269947 28 1 0 1.379689 -0.664115 4.403753 29 1 0 3.826323 -1.038102 0.918786 30 1 0 -0.253328 0.242091 0.555854 31 1 0 3.180736 -2.953632 -3.291139 32 1 0 2.731506 -1.361485 -3.894324 33 1 0 4.462056 -1.922195 -1.442641 34 1 0 1.825268 -2.678214 -1.284501 35 1 0 0.798639 -1.921118 -2.511194 36 1 0 3.548122 -1.215976 3.359899 37 1 0 -0.526859 0.074183 2.997152 38 1 0 5.005969 -1.148149 -2.929557 39 8 0 -3.327270 -0.668433 -1.935855 40 1 0 -2.953685 -1.390596 -2.446831 41 1 0 -2.608442 1.721297 -2.430285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798033 0.000000 3 C 2.799011 1.390792 0.000000 4 C 2.738617 1.395291 2.415569 0.000000 5 C 4.079164 2.401122 1.384492 2.781415 0.000000 6 C 4.040379 2.406001 2.783194 1.386652 2.409955 7 C 4.567560 2.770497 2.402654 2.401534 1.390100 8 O 2.737222 3.479938 4.854128 3.203777 5.753928 9 Si 4.284209 4.701832 6.076883 4.004158 6.754429 10 H 1.764711 2.785965 4.121616 2.878947 5.165549 11 C 1.830230 3.005800 3.732041 3.862157 4.960745 12 C 1.832899 2.991827 3.304663 4.226730 4.662690 13 C 5.012857 4.751901 5.997467 3.609025 6.306498 14 C 5.769927 5.217855 6.318088 3.949958 6.399263 15 C 5.307850 4.924645 6.086689 3.774983 6.311308 16 C 6.646673 5.780471 6.696711 4.404109 6.499289 17 C 6.245816 5.513981 6.475596 4.245666 6.410286 18 C 6.859235 5.916373 6.770862 4.539804 6.503398 19 H 5.947762 5.502986 6.591387 4.349771 6.722693 20 H 5.120243 4.994055 6.186199 4.060213 6.567912 21 H 7.392233 6.420273 7.220823 5.061739 6.887542 22 H 6.737951 5.985608 6.849700 4.812331 6.735327 23 H 7.728287 6.635228 7.341124 5.269297 6.892910 24 H 2.397358 3.789448 4.271715 4.864214 5.601407 25 H 2.457232 2.994801 2.948048 4.259826 4.187936 26 C 2.660712 4.061378 4.507576 5.144001 5.831323 27 C 2.670833 3.800789 3.889588 5.105056 5.228679 28 H 5.650066 3.853068 3.381328 3.382595 2.143692 29 H 2.956845 2.152990 1.084121 3.400197 2.141015 30 H 2.844092 2.149301 3.392811 1.079810 3.861196 31 H 3.638513 4.848590 5.148119 5.917046 6.393696 32 H 3.019857 4.676569 5.298989 5.654795 6.655208 33 H 3.047432 3.680039 3.423849 5.035997 4.650899 34 H 2.431605 2.957108 3.420680 3.793642 4.495098 35 H 2.402024 3.597510 4.544191 4.127712 5.688140 36 H 4.939706 3.382829 2.141037 3.863864 1.082454 37 H 4.875879 3.385033 3.866334 2.137714 3.395319 38 H 3.642961 4.815762 4.815089 6.132151 6.123552 39 O 5.319944 5.721632 7.028038 5.025357 7.648067 40 H 5.162451 5.727959 6.991520 5.224817 7.704137 41 H 5.093645 5.742697 7.129511 5.131391 7.873362 6 7 8 9 10 6 C 0.000000 7 C 1.387795 0.000000 8 O 4.456558 5.589118 0.000000 9 Si 4.979464 6.288135 1.601754 0.000000 10 H 4.245436 5.213552 1.109376 2.617299 0.000000 11 C 5.061540 5.516153 3.221478 4.735803 2.704134 12 C 5.356272 5.531650 4.386574 5.943083 3.326730 13 C 4.109945 5.497678 2.916362 1.886376 3.633320 14 C 4.086458 5.416160 3.849835 2.885699 4.606711 15 C 4.134671 5.463575 3.629122 2.857288 4.039354 16 C 4.105116 5.314344 5.053003 4.186023 5.663053 17 C 4.152174 5.361365 4.885296 4.166738 5.208409 18 C 4.137182 5.284985 5.484739 4.698127 5.919806 19 H 4.553753 5.816491 3.943436 3.004069 4.816694 20 H 4.627483 5.890866 3.554200 2.963204 3.800471 21 H 4.580452 5.644334 5.876550 5.032945 6.512604 22 H 4.653823 5.721478 5.616073 5.002860 5.794573 23 H 4.630290 5.593802 6.528072 5.781010 6.905374 24 H 6.066256 6.373750 4.478499 5.973002 3.418566 25 H 5.195048 5.163675 5.068940 6.557846 3.984970 26 C 6.337293 6.625291 4.407652 5.958244 3.740476 27 C 6.186366 6.235372 5.104992 6.706664 4.197215 28 H 2.144352 1.082577 6.550404 7.110665 6.241486 29 H 3.867310 3.384366 5.406793 6.774070 4.561693 30 H 2.144296 3.382239 2.353580 2.949867 2.300555 31 H 7.028455 7.231408 5.215550 6.702144 4.677195 32 H 6.943502 7.370587 4.339094 5.832122 3.708137 33 H 5.937973 5.776658 5.592043 7.170982 4.726510 34 H 4.786686 5.077973 3.826177 5.223626 3.426889 35 H 5.364536 6.032647 2.671477 4.049656 2.503758 36 H 3.390085 2.147733 6.796591 7.831034 6.167744 37 H 1.083161 2.152895 4.748110 4.918287 4.749140 38 H 7.204867 7.199095 5.995223 7.589854 5.069237 39 O 5.867914 7.141181 2.724073 1.660520 3.831846 40 H 6.151982 7.336029 2.784202 2.240877 3.830244 41 H 6.129421 7.439402 2.553867 1.482983 3.330210 11 12 13 14 15 11 C 0.000000 12 C 2.725355 0.000000 13 C 5.791372 6.720205 0.000000 14 C 6.330482 7.552008 1.397625 0.000000 15 C 6.449212 6.827764 1.398192 2.389883 0.000000 16 C 7.361258 8.362783 2.431191 1.390767 2.767019 17 C 7.462072 7.709520 2.433533 2.772263 1.389132 18 C 7.874806 8.434731 2.813702 2.407805 2.404182 19 H 6.188818 7.775252 2.145330 1.084152 3.375038 20 H 6.406145 6.465681 2.152328 3.379879 1.086308 21 H 7.956579 9.125939 3.408498 2.148093 3.850249 22 H 8.119951 8.032794 3.410481 3.855286 2.147435 23 H 8.787024 9.240808 3.896790 3.390667 3.387368 24 H 3.311609 1.091220 6.895884 7.879499 6.924574 25 H 3.595706 1.089142 7.079242 7.877102 7.021078 26 C 1.533234 2.464444 7.151031 7.798507 7.705926 27 C 2.462854 1.535100 7.648999 8.343657 7.968782 28 H 6.554156 6.573953 6.117494 5.862916 6.020822 29 H 3.687169 2.865877 6.900928 7.292428 7.002672 30 H 3.906151 4.526821 2.612395 3.153285 2.919745 31 H 2.178275 3.437148 7.925257 8.455941 8.587590 32 H 2.164282 2.760404 7.217560 8.002828 7.746760 33 H 2.753335 2.163712 7.932843 8.478225 8.273469 34 H 1.090969 3.327657 6.050061 6.365187 6.771972 35 H 1.088301 3.569155 5.329161 5.868621 6.147431 36 H 5.709006 5.240560 7.372529 7.414945 7.345604 37 H 5.858100 6.304571 3.687904 3.437006 3.668986 38 H 3.437289 2.181917 8.608536 9.365658 8.876079 39 O 5.241074 7.024876 2.795419 3.110156 4.080052 40 H 4.768887 6.807002 3.594220 3.858471 4.876778 41 H 5.683978 6.517891 2.708349 3.896716 3.187534 16 17 18 19 20 16 C 0.000000 17 C 2.401358 0.000000 18 C 1.388698 1.389301 0.000000 19 H 2.143946 3.856367 3.386847 0.000000 20 H 3.853211 2.136598 3.381331 4.280346 0.000000 21 H 1.083254 3.383977 2.145565 2.466985 4.936441 22 H 3.384564 1.083043 2.147325 4.939388 2.456068 23 H 2.148243 2.148325 1.083089 4.281697 4.274805 24 H 8.748610 7.893033 8.755321 8.146769 6.408287 25 H 8.533470 7.744001 8.472202 8.199219 6.661310 26 C 8.838383 8.754177 9.276213 7.680904 7.513282 27 C 9.228247 8.886671 9.478869 8.386891 7.706672 28 H 5.517103 5.684158 5.420698 6.279626 6.536575 29 H 7.743276 7.467310 7.825536 7.517468 7.004008 30 H 3.837914 3.646543 4.051659 3.589551 3.216546 31 H 9.509256 9.624777 10.050724 8.222846 8.465166 32 H 9.122907 8.895949 9.528986 7.906403 7.438254 33 H 9.265114 9.074689 9.543665 8.495216 8.124989 34 H 7.297568 7.654549 7.893643 6.145952 6.881238 35 H 7.026964 7.260809 7.651540 5.621968 6.135228 36 H 7.435508 7.363934 7.408457 7.719346 7.595033 37 H 3.181332 3.431444 3.177479 4.006392 4.355687 38 H 10.263815 9.814445 10.471878 9.421065 8.530495 39 O 4.486889 5.210016 5.376760 2.656185 4.427831 40 H 5.233579 6.027247 6.176970 3.276211 5.169972 41 H 5.064497 4.539651 5.329057 4.158245 2.890977 21 22 23 24 25 21 H 0.000000 22 H 4.280943 0.000000 23 H 2.474216 2.476152 0.000000 24 H 9.588532 8.155823 9.597010 0.000000 25 H 9.287898 7.957238 9.185084 1.759476 0.000000 26 C 9.468063 9.325135 10.184778 2.868988 3.428700 27 C 9.892236 9.315545 10.303487 2.175932 2.218519 28 H 5.693813 5.978346 5.525594 7.419504 6.142627 29 H 8.275391 7.807932 8.410135 3.904046 2.402010 30 H 4.620821 4.333744 4.933530 4.979866 4.746211 31 H 10.057150 10.248776 10.953032 3.879503 4.306218 32 H 9.823231 9.442452 10.485356 2.735230 3.821499 33 H 9.842772 9.518808 10.303834 3.057784 2.455885 34 H 7.768233 8.356033 8.743314 4.121682 3.992439 35 H 7.621314 8.000335 8.624674 3.939811 4.498610 36 H 7.751060 7.626471 7.703315 6.212633 4.638272 37 H 3.609714 3.996117 3.602860 6.938668 6.185617 38 H 10.952835 10.189644 11.295889 2.438420 2.695335 39 O 5.061759 6.173117 6.422378 7.136544 7.737716 40 H 5.738080 6.988496 7.217207 6.943959 7.603881 41 H 5.987002 5.181212 6.381606 6.302556 7.144382 26 27 28 29 30 26 C 0.000000 27 C 1.531022 0.000000 28 H 7.665592 7.251142 0.000000 29 H 4.100378 3.213987 4.274445 0.000000 30 H 5.255698 5.447030 4.277181 4.291173 0.000000 31 H 1.090135 2.186175 8.227820 4.670064 6.066696 32 H 1.093033 2.156563 8.436339 4.946638 5.593279 33 H 2.154346 1.093573 6.727858 2.600406 5.559943 34 H 2.181761 2.884454 6.050733 3.398332 4.029349 35 H 2.215875 3.418391 7.052245 4.659544 3.897806 36 H 6.415861 5.662040 2.469066 2.463345 4.943648 37 H 7.212805 7.171252 2.481640 4.950453 2.462306 38 H 2.188617 1.090467 8.195220 4.026589 6.460733 39 O 6.500614 7.507332 7.895955 7.711000 4.060392 40 H 5.965179 7.104412 8.138575 7.577607 4.355882 41 H 6.683685 7.394421 8.264348 7.761234 4.080642 31 32 33 34 35 31 H 0.000000 32 H 1.760844 0.000000 33 H 2.474386 3.052859 0.000000 34 H 2.437159 3.060428 2.747585 0.000000 35 H 2.710864 2.441765 3.816075 1.769728 0.000000 36 H 6.884092 7.301492 4.939474 5.164960 6.521243 37 H 7.902944 7.756967 6.970406 5.607205 6.006667 38 H 2.592679 2.479813 1.762359 3.894120 4.298155 39 O 7.029443 6.405052 7.904984 5.568853 4.350099 40 H 6.386475 5.866641 7.502280 5.084030 3.790189 41 H 7.490702 6.337349 8.015137 6.350299 4.988180 36 37 38 39 40 36 H 0.000000 37 H 4.289705 0.000000 38 H 6.456561 8.199523 0.000000 39 O 8.695736 5.720869 8.405977 0.000000 40 H 8.719065 6.137753 7.977963 0.960303 0.000000 41 H 8.947463 6.041775 8.152438 2.544009 3.131029 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4004560 0.1944264 0.1456289 Leave Link 202 at Tue Feb 27 23:21:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9020970876 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028285584 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.8992685292 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3433 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.79D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 382.968 Ang**2 GePol: Cavity volume = 481.358 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145412384 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.8847272908 Hartrees. Leave Link 301 at Tue Feb 27 23:21:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41094 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.60D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 23:21:03 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 23:21:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000314 -0.000087 -0.000035 Rot= 1.000000 0.000014 -0.000015 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16586004646 Leave Link 401 at Tue Feb 27 23:21:11 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35356467. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2190 84. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 5.85D-15 for 1650 1579. E= -1403.69498256842 DIIS: error= 5.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.69498256842 IErMin= 1 ErrMin= 5.59D-04 ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=8.20D-03 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.57D-05 CP: 9.99D-01 E= -1403.69637530947 Delta-E= -0.001392741045 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.69637530947 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: 0.197D+00 0.803D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.197D+00 0.803D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=3.61D-03 DE=-1.39D-03 OVMax= 6.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 9.99D-01 9.82D-01 E= -1403.69644626089 Delta-E= -0.000070951420 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.69644626089 IErMin= 3 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.519D-01 0.473D+00 0.579D+00 Coeff-En: 0.000D+00 0.379D+00 0.621D+00 Coeff: -0.518D-01 0.472D+00 0.580D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.67D-03 DE=-7.10D-05 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.99D-01 1.16D+00 7.32D-01 E= -1403.69657615087 Delta-E= -0.000129889984 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.69657615087 IErMin= 4 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.395D-01 0.117D+00 0.860D+00 Coeff: -0.161D-01 0.395D-01 0.117D+00 0.860D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=3.63D-04 DE=-1.30D-04 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 9.99D-01 1.18D+00 8.25D-01 1.11D+00 E= -1403.69657859119 Delta-E= -0.000002440313 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.69657859119 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02-0.305D-01-0.115D-01 0.311D+00 0.733D+00 Coeff: -0.129D-02-0.305D-01-0.115D-01 0.311D+00 0.733D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.08D-04 DE=-2.44D-06 OVMax= 2.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.99D-01 1.19D+00 8.44D-01 1.20D+00 9.74D-01 E= -1403.69657901062 Delta-E= -0.000000419439 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.69657901062 IErMin= 6 ErrMin= 5.33D-06 ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.168D-01-0.202D-01 0.565D-02 0.294D+00 0.736D+00 Coeff: 0.161D-02-0.168D-01-0.202D-01 0.565D-02 0.294D+00 0.736D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=8.12D-05 DE=-4.19D-07 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 9.99D-01 1.19D+00 8.51D-01 1.23D+00 1.05D+00 CP: 9.88D-01 E= -1403.69657907265 Delta-E= -0.000000062029 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.69657907265 IErMin= 7 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03-0.306D-02-0.617D-02-0.242D-01 0.427D-01 0.272D+00 Coeff-Com: 0.718D+00 Coeff: 0.614D-03-0.306D-02-0.617D-02-0.242D-01 0.427D-01 0.272D+00 Coeff: 0.718D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.19D-05 DE=-6.20D-08 OVMax= 3.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 9.99D-01 1.19D+00 8.51D-01 1.23D+00 1.07D+00 CP: 1.06D+00 9.87D-01 E= -1403.69657907824 Delta-E= -0.000000005582 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.69657907824 IErMin= 8 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04 0.123D-02 0.303D-03-0.115D-01-0.239D-01 0.119D-01 Coeff-Com: 0.285D+00 0.737D+00 Coeff: 0.101D-04 0.123D-02 0.303D-03-0.115D-01-0.239D-01 0.119D-01 Coeff: 0.285D+00 0.737D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=4.64D-06 DE=-5.58D-09 OVMax= 1.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 9.99D-01 1.19D+00 8.51D-01 1.23D+00 1.07D+00 CP: 1.07D+00 1.06D+00 1.22D+00 E= -1403.69657907906 Delta-E= -0.000000000825 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.69657907906 IErMin= 9 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.860D-03 0.849D-03-0.201D-02-0.151D-01-0.259D-01 Coeff-Com: 0.363D-01 0.297D+00 0.708D+00 Coeff: -0.639D-04 0.860D-03 0.849D-03-0.201D-02-0.151D-01-0.259D-01 Coeff: 0.363D-01 0.297D+00 0.708D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.25D-06 DE=-8.25D-10 OVMax= 5.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 9.99D-01 1.19D+00 8.50D-01 1.23D+00 1.07D+00 CP: 1.07D+00 1.09D+00 1.34D+00 1.14D+00 E= -1403.69657907912 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.69657907912 IErMin=10 ErrMin= 6.75D-08 ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-04 0.157D-03 0.263D-03 0.490D-03-0.300D-02-0.101D-01 Coeff-Com: -0.159D-01 0.261D-01 0.241D+00 0.761D+00 Coeff: -0.202D-04 0.157D-03 0.263D-03 0.490D-03-0.300D-02-0.101D-01 Coeff: -0.159D-01 0.261D-01 0.241D+00 0.761D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.08D-06 DE=-6.41D-11 OVMax= 1.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-09 CP: 9.99D-01 1.19D+00 8.50D-01 1.23D+00 1.07D+00 CP: 1.07D+00 1.10D+00 1.39D+00 1.22D+00 1.09D+00 E= -1403.69657907925 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1403.69657907925 IErMin=11 ErrMin= 2.96D-08 ErrMax= 2.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 6.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-06-0.691D-04-0.171D-04 0.576D-03 0.100D-02-0.259D-03 Coeff-Com: -0.123D-01-0.365D-01-0.670D-02 0.325D+00 0.729D+00 Coeff: 0.881D-06-0.691D-04-0.171D-04 0.576D-03 0.100D-02-0.259D-03 Coeff: -0.123D-01-0.365D-01-0.670D-02 0.325D+00 0.729D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=2.85D-07 DE=-1.26D-10 OVMax= 8.19D-07 Error on total polarization charges = 0.00975 SCF Done: E(RM062X) = -1403.69657908 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0035 KE= 1.398843268590D+03 PE=-6.906959894933D+03 EE= 2.301535319973D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Tue Feb 27 23:39:55 2018, MaxMem= 3087007744 cpu: 13407.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 23:39:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56406323D+02 Leave Link 801 at Tue Feb 27 23:39:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Feb 27 23:39:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 23:39:56 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Feb 27 23:39:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Feb 27 23:39:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41094 LenP2D= 88784. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Tue Feb 27 23:40:16 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 27 23:40:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 27 23:44:14 2018, MaxMem= 3087007744 cpu: 2852.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.42025690D+00-8.33051863D-01 2.52803102D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000882495 0.018014122 -0.007563209 2 6 0.003704730 -0.006130730 0.000322673 3 6 -0.000006148 -0.000842158 0.002974422 4 6 0.003734684 -0.001678752 0.001887157 5 6 0.000366220 0.000482059 0.002234271 6 6 0.000034793 -0.000246997 0.000491971 7 6 0.000194585 -0.000167941 0.001224839 8 8 0.011710500 0.001303258 -0.004788271 9 14 -0.011637201 0.007774585 0.005956059 10 1 -0.034898258 -0.002725662 -0.003099781 11 6 0.003536880 -0.005890823 0.003984655 12 6 0.003579222 -0.005203535 0.001905627 13 6 0.002553603 -0.000834564 -0.000287803 14 6 0.000140945 -0.000665207 -0.000642994 15 6 0.000550967 0.000373624 -0.000682287 16 6 -0.000108734 0.000093756 -0.000792131 17 6 -0.000241250 -0.000134712 -0.000525585 18 6 0.000040242 -0.000110919 -0.000769306 19 1 0.000047871 -0.000113101 0.000153445 20 1 0.000141025 0.000110086 0.000139921 21 1 0.000037942 -0.000039182 -0.000132717 22 1 0.000040454 -0.000042516 -0.000114143 23 1 0.000069642 -0.000046109 -0.000056244 24 1 0.000021155 -0.000224297 0.000347503 25 1 0.000846989 -0.000393439 -0.000159974 26 6 0.000853318 -0.000463470 0.000354843 27 6 0.002227140 0.000858804 -0.000916689 28 1 -0.000056269 0.000014996 0.000097192 29 1 -0.000141514 -0.000181828 0.000019664 30 1 0.000160504 0.000394607 0.000954231 31 1 0.000203469 0.000025317 -0.000327891 32 1 -0.000091644 0.000156717 0.000147254 33 1 -0.000063186 -0.000087982 -0.000044600 34 1 0.000370010 -0.001261614 -0.000458082 35 1 0.000780138 -0.001440786 -0.000607289 36 1 -0.000033614 0.000048957 0.000332914 37 1 0.000045238 -0.000007422 0.000160665 38 1 0.000216651 -0.000650733 -0.000331424 39 8 0.011128990 0.001289367 0.000012739 40 1 -0.001345836 -0.000618198 -0.000633129 41 1 0.002168239 -0.000737573 -0.000768494 ------------------------------------------------------------------- Cartesian Forces: Max 0.034898258 RMS 0.004386045 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 27 23:44:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 300 Point Number: 11 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925538 -0.249991 -1.204615 2 6 1.801860 -0.386326 0.583970 3 6 2.872119 -0.795180 1.372440 4 6 0.576439 -0.070879 1.171910 5 6 2.717153 -0.895749 2.744552 6 6 0.426806 -0.172527 2.546712 7 6 1.495329 -0.585168 3.330269 8 8 -0.730271 0.131705 -1.746250 9 14 -2.265354 0.557031 -1.578221 10 1 0.345290 0.389656 -1.660548 11 6 1.771349 -1.878804 -2.024940 12 6 3.655739 0.066388 -1.720202 13 6 -2.713395 1.040956 0.189119 14 6 -3.364966 0.163870 1.060630 15 6 -2.332104 2.287678 0.694331 16 6 -3.617484 0.512276 2.383158 17 6 -2.576618 2.644669 2.014353 18 6 -3.220983 1.753519 2.863353 19 1 -3.684120 -0.804721 0.692719 20 1 -1.830295 2.998389 0.043835 21 1 -4.127132 -0.183384 3.038715 22 1 -2.269614 3.616871 2.379804 23 1 -3.418453 2.028171 3.892262 24 1 3.628799 0.819739 -2.509186 25 1 4.257139 0.465210 -0.904427 26 6 2.962319 -1.929161 -2.989233 27 6 4.147662 -1.279838 -2.269947 28 1 1.379689 -0.664115 4.403753 29 1 3.826323 -1.038102 0.918786 30 1 -0.253328 0.242091 0.555854 31 1 3.180736 -2.953632 -3.291139 32 1 2.731506 -1.361485 -3.894324 33 1 4.462056 -1.922195 -1.442641 34 1 1.825268 -2.678214 -1.284501 35 1 0.798639 -1.921118 -2.511194 36 1 3.548122 -1.215976 3.359899 37 1 -0.526859 0.074183 2.997152 38 1 5.005969 -1.148149 -2.929557 39 8 -3.327270 -0.668433 -1.935855 40 1 -2.953685 -1.390596 -2.446831 41 1 -2.608442 1.721297 -2.430285 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 1.28050 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. Point Number 12 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 23:44:14 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925507 -0.248884 -1.205074 2 6 0 1.802421 -0.387274 0.584013 3 6 0 2.872122 -0.795312 1.372899 4 6 0 0.577018 -0.071141 1.172205 5 6 0 2.717208 -0.895674 2.744902 6 6 0 0.426812 -0.172567 2.546792 7 6 0 1.495358 -0.585195 3.330460 8 8 0 -0.729286 0.131737 -1.746829 9 14 0 -2.266143 0.557547 -1.577821 10 1 0 0.286256 0.385765 -1.665826 11 6 0 1.771881 -1.879696 -2.024336 12 6 0 3.656319 0.065558 -1.719886 13 6 0 -2.712999 1.040829 0.189076 14 6 0 -3.364943 0.163768 1.060529 15 6 0 -2.332016 2.287737 0.694225 16 6 0 -3.617500 0.512291 2.383033 17 6 0 -2.576654 2.644648 2.014270 18 6 0 -3.220976 1.753502 2.863233 19 1 0 -3.684031 -0.804932 0.692996 20 1 0 -1.830030 2.998596 0.044090 21 1 0 -4.127065 -0.183458 3.038470 22 1 0 -2.269537 3.616797 2.379595 23 1 0 -3.418323 2.028086 3.892159 24 1 0 3.628840 0.819300 -2.508522 25 1 0 4.258745 0.464455 -0.904732 26 6 0 2.962453 -1.929229 -2.989177 27 6 0 4.148019 -1.279719 -2.270094 28 1 0 1.379586 -0.664088 4.403936 29 1 0 3.826069 -1.038443 0.918835 30 1 0 -0.253024 0.242836 0.557578 31 1 0 3.181104 -2.953576 -3.291738 32 1 0 2.731332 -1.361193 -3.894044 33 1 0 4.461951 -1.922373 -1.442739 34 1 0 1.825948 -2.680491 -1.285314 35 1 0 0.800075 -1.923778 -2.512319 36 1 0 3.548058 -1.215884 3.360512 37 1 0 -0.526774 0.074172 2.997442 38 1 0 5.006369 -1.149363 -2.930168 39 8 0 -3.325974 -0.668280 -1.935856 40 1 0 -2.956170 -1.391727 -2.448009 41 1 0 -2.604425 1.720013 -2.431765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798648 0.000000 3 C 2.800109 1.390358 0.000000 4 C 2.738881 1.395537 2.414995 0.000000 5 C 4.080127 2.400988 1.384363 2.780943 0.000000 6 C 4.040843 2.406429 2.783051 1.386484 2.409989 7 C 4.568283 2.770638 2.402431 2.401180 1.390034 8 O 2.736110 3.480193 4.854098 3.204427 5.754089 9 Si 4.284763 4.703129 6.077725 4.005178 6.755114 10 H 1.817200 2.821015 4.161189 2.889243 5.196743 11 C 1.831486 3.005286 3.731973 3.862181 4.960602 12 C 1.832926 2.991646 3.304752 4.226698 4.662642 13 C 5.012260 4.752312 5.997201 3.609326 6.306302 14 C 5.769930 5.218464 6.318099 3.950532 6.399382 15 C 5.307380 4.925586 6.086776 3.775613 6.311422 16 C 6.646715 5.781110 6.696669 4.404597 6.499372 17 C 6.245490 5.514933 6.475634 4.246202 6.410357 18 C 6.859078 5.917118 6.770774 4.540226 6.503397 19 H 5.948006 5.503406 6.591320 4.350245 6.722679 20 H 5.119628 4.995031 6.186251 4.060765 6.567884 21 H 7.392264 6.420647 7.220603 5.062011 6.887489 22 H 6.737339 5.986447 6.849584 4.812645 6.735241 23 H 7.728059 6.635809 7.340841 5.269502 6.892700 24 H 2.396108 3.788852 4.271419 4.863564 5.600952 25 H 2.458264 2.995886 2.949126 4.260945 4.188808 26 C 2.661173 4.060909 4.507952 5.143918 5.831641 27 C 2.671414 3.800555 3.890239 5.105109 5.229234 28 H 5.650789 3.853209 3.381134 3.382275 2.143656 29 H 2.957453 2.152041 1.084114 3.399442 2.141139 30 H 2.845123 2.150021 3.392497 1.079499 3.860423 31 H 3.639513 4.848518 5.149020 5.917473 6.394621 32 H 3.019461 4.675937 5.299125 5.654395 6.655261 33 H 3.048048 3.679314 3.424272 5.035642 4.651297 34 H 2.434967 2.958679 3.422641 3.795779 4.496949 35 H 2.404321 3.599002 4.545518 4.130101 5.689531 36 H 4.940884 3.382719 2.141115 3.863444 1.082507 37 H 4.876391 3.385664 3.866218 2.137981 3.395262 38 H 3.643971 4.816174 4.816300 6.132795 6.124625 39 O 5.318645 5.720938 7.027117 5.024934 7.647303 40 H 5.165438 5.731167 6.994572 5.228127 7.707114 41 H 5.089362 5.740720 7.127054 5.130148 7.871434 6 7 8 9 10 6 C 0.000000 7 C 1.387872 0.000000 8 O 4.456944 5.589446 0.000000 9 Si 4.979709 6.288559 1.603685 0.000000 10 H 4.251781 5.231402 1.049961 2.559687 0.000000 11 C 5.061493 5.515981 3.221601 4.737633 2.732751 12 C 5.356395 5.531658 4.386188 5.944560 3.385673 13 C 4.109692 5.497501 2.917069 1.885515 3.586823 14 C 4.086503 5.416277 3.850840 2.885015 4.562187 15 C 4.134759 5.463723 3.629852 2.856588 4.005332 16 C 4.105156 5.314453 5.053944 4.185280 5.625706 17 C 4.152239 5.361485 4.886037 4.165996 5.180918 18 C 4.137177 5.285036 5.485555 4.697337 5.889292 19 H 4.553623 5.816406 3.944694 3.003891 4.769170 20 H 4.627432 5.890840 3.554984 2.963024 3.772183 21 H 4.580356 5.644315 5.877358 5.032123 6.475478 22 H 4.653766 5.721478 5.616529 5.002016 5.773827 23 H 4.630113 5.593657 6.528801 5.780197 6.878395 24 H 6.065722 6.373230 4.477296 5.973738 3.474328 25 H 5.196396 5.164778 5.069545 6.560174 4.045507 26 C 6.337372 6.625452 4.406807 5.959378 3.777894 27 C 6.186724 6.235798 5.104324 6.707926 4.248787 28 H 2.144377 1.082579 6.550770 7.110917 6.256163 29 H 3.867161 3.384315 5.406140 6.774623 4.608592 30 H 2.142828 3.381028 2.355729 2.951545 2.292330 31 H 7.029123 7.232184 5.215080 6.703581 4.709027 32 H 6.943199 7.370432 4.337655 5.832770 3.741018 33 H 5.938057 5.776863 5.591134 7.171854 4.776368 34 H 4.788768 5.079855 3.827642 5.226438 3.452154 35 H 5.366626 6.034343 2.673960 4.053634 2.512877 36 H 3.390107 2.147615 6.796815 7.831802 6.202314 37 H 1.083187 2.152832 4.748940 4.918545 4.743857 38 H 7.205800 7.200066 5.994935 7.591562 5.121977 39 O 5.867134 7.140464 2.723700 1.659542 3.772550 40 H 6.154589 7.338754 2.787760 2.243442 3.779499 41 H 6.128319 7.438108 2.551059 1.481548 3.274587 11 12 13 14 15 11 C 0.000000 12 C 2.725400 0.000000 13 C 5.791616 6.720380 0.000000 14 C 6.330806 7.552382 1.397747 0.000000 15 C 6.449810 6.828336 1.398250 2.390054 0.000000 16 C 7.361517 8.363131 2.431238 1.390780 2.767083 17 C 7.462559 7.710096 2.433548 2.772325 1.389154 18 C 7.875093 8.435125 2.813727 2.407846 2.404216 19 H 6.189183 7.775635 2.145617 1.084102 3.375285 20 H 6.407019 6.466402 2.152558 3.380141 1.086271 21 H 7.956557 9.126063 3.408447 2.147940 3.850259 22 H 8.120290 8.033232 3.410373 3.855289 2.147271 23 H 8.787143 9.241057 3.896791 3.390672 3.387368 24 H 3.311693 1.091251 6.895290 7.879139 6.924283 25 H 3.596255 1.089272 7.080525 7.878660 7.022760 26 C 1.533242 2.464087 7.150754 7.798505 7.705949 27 C 2.463006 1.534362 7.648923 8.343938 7.968989 28 H 6.553951 6.573971 6.117274 5.862957 6.020898 29 H 3.686414 2.865394 6.900387 7.292191 7.002567 30 H 3.907897 4.527829 2.612291 3.153292 2.919333 31 H 2.178402 3.436818 7.925389 8.456406 8.588001 32 H 2.164532 2.760105 7.216808 8.002366 7.746251 33 H 2.752553 2.162804 7.932420 8.478124 8.273429 34 H 1.091031 3.328648 6.051784 6.366957 6.774255 35 H 1.088337 3.569810 5.331803 5.871155 6.150511 36 H 5.708944 5.240635 7.372353 7.415048 7.345728 37 H 5.858300 6.304882 3.687943 3.437275 3.669274 38 H 3.437416 2.182532 8.609022 9.366367 8.877036 39 O 5.240561 7.024071 2.795018 3.110007 4.079622 40 H 4.772010 6.810202 3.595926 3.859599 4.878695 41 H 5.681194 6.514669 2.709591 3.898256 3.188782 16 17 18 19 20 16 C 0.000000 17 C 2.401311 0.000000 18 C 1.388679 1.389256 0.000000 19 H 2.143764 3.856378 3.386729 0.000000 20 H 3.853234 2.136430 3.381206 4.280797 0.000000 21 H 1.083200 3.383925 2.145581 2.466528 4.936410 22 H 3.384519 1.082985 2.147326 4.939341 2.455590 23 H 2.148201 2.148261 1.083065 4.281499 4.274599 24 H 8.748199 7.892762 8.754910 8.146528 6.408153 25 H 8.535041 7.745740 8.473809 8.200718 6.662981 26 C 8.838406 8.754229 9.276206 7.681027 7.513459 27 C 9.228552 8.886937 9.479112 8.387272 7.706913 28 H 5.517135 5.684195 5.420671 6.279421 6.536448 29 H 7.743085 7.467262 7.825375 7.517123 7.003879 30 H 3.837263 3.645533 4.050543 3.589981 3.216339 31 H 9.509799 9.625259 10.051213 8.223433 8.465670 32 H 9.122461 8.895485 9.528488 7.906152 7.437922 33 H 9.265076 9.074720 9.543627 8.495120 8.125000 34 H 7.299435 7.656844 7.895706 6.147463 6.883715 35 H 7.029500 7.263802 7.654267 5.624328 6.138603 36 H 7.435541 7.363978 7.408398 7.719303 7.595020 37 H 3.181513 3.431615 3.177559 4.006440 4.355803 38 H 10.264614 9.815509 10.472790 9.421730 8.531596 39 O 4.486817 5.209651 5.376551 2.656640 4.427642 40 H 5.234654 6.028955 6.178340 3.277198 5.172397 41 H 5.066279 4.541249 5.330878 4.159931 2.892113 21 22 23 24 25 21 H 0.000000 22 H 4.280941 0.000000 23 H 2.474273 2.476199 0.000000 24 H 9.587945 8.155399 9.596477 0.000000 25 H 9.289265 7.958802 9.186538 1.759215 0.000000 26 C 9.467920 9.325011 10.184666 2.868713 3.428558 27 C 9.892404 9.315606 10.303614 2.175380 2.217796 28 H 5.693742 5.978297 5.525364 7.419006 6.143706 29 H 8.275035 7.807785 8.409844 3.903445 2.402355 30 H 4.620038 4.332400 4.932106 4.980175 4.748002 31 H 10.057556 10.249064 10.953437 3.879238 4.306048 32 H 9.822648 9.441802 10.484771 2.734912 3.821252 33 H 9.842573 9.518696 10.303687 3.057244 2.455136 34 H 7.769727 8.358253 8.745245 4.122523 3.994250 35 H 7.623430 8.003207 8.627250 3.940356 4.500044 36 H 7.750943 7.626363 7.703016 6.212411 4.639065 37 H 3.609729 3.996141 3.602686 6.938298 6.187122 38 H 10.953412 10.190617 11.296714 2.439469 2.695504 39 O 5.061691 6.172605 6.422201 7.135143 7.737846 40 H 5.738673 6.990175 7.218479 6.946557 7.608030 41 H 5.988748 5.182579 6.383522 6.298473 7.142224 26 27 28 29 30 26 C 0.000000 27 C 1.531180 0.000000 28 H 7.665779 7.251613 0.000000 29 H 4.100230 3.214207 4.274500 0.000000 30 H 5.257054 5.448218 4.275792 4.290825 0.000000 31 H 1.090247 2.186431 8.228646 4.670400 6.068568 32 H 1.093099 2.156584 8.436210 4.946354 5.594303 33 H 2.154069 1.093651 6.728139 2.600520 5.560610 34 H 2.181556 2.885128 6.052494 3.399276 4.032892 35 H 2.214340 3.417926 7.053881 4.659751 3.902243 36 H 6.416412 5.662839 2.468903 2.463851 4.942927 37 H 7.213039 7.171726 2.481424 4.950330 2.460960 38 H 2.188440 1.090622 8.196226 4.027435 6.462492 39 O 6.499522 7.506407 7.895268 7.709604 4.060833 40 H 5.967568 7.107299 8.141093 7.580186 4.360315 41 H 6.679656 7.390537 8.263358 7.758019 4.080112 31 32 33 34 35 31 H 0.000000 32 H 1.760895 0.000000 33 H 2.474419 3.052681 0.000000 34 H 2.436547 3.060350 2.747369 0.000000 35 H 2.708741 2.440373 3.814884 1.769342 0.000000 36 H 6.885250 7.301831 4.940197 5.166666 6.522474 37 H 7.903759 7.756811 6.970565 5.609409 6.009143 38 H 2.591816 2.479863 1.762493 3.894223 4.297351 39 O 7.028731 6.403560 7.903650 5.569066 4.351191 40 H 6.388848 5.868529 7.504710 5.087379 3.794284 41 H 7.486945 6.332645 8.011168 6.348779 4.987417 36 37 38 39 40 36 H 0.000000 37 H 4.289560 0.000000 38 H 6.457844 8.200565 0.000000 39 O 8.695038 5.720505 8.405238 0.000000 40 H 8.722088 6.140339 7.980805 0.960433 0.000000 41 H 8.945558 6.041664 8.148982 2.543718 3.131600 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4004166 0.1944213 0.1456217 Leave Link 202 at Tue Feb 27 23:44:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9433057350 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028280056 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.9404777294 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3432 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 382.986 Ang**2 GePol: Cavity volume = 481.385 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145423308 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.9259353986 Hartrees. Leave Link 301 at Tue Feb 27 23:44:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41091 LenP2D= 88776. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.60D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Tue Feb 27 23:44:18 2018, MaxMem= 3087007744 cpu: 31.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 23:44:18 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000304 -0.000083 -0.000041 Rot= 1.000000 0.000013 -0.000014 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16707734605 Leave Link 401 at Tue Feb 27 23:44:26 2018, MaxMem= 3087007744 cpu: 89.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35335872. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 6.28D-15 for 3110 2763. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 8.97D-15 for 1892 1875. E= -1403.69863057309 DIIS: error= 6.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.69863057309 IErMin= 1 ErrMin= 6.67D-04 ErrMax= 6.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=9.66D-05 MaxDP=7.07D-03 OVMax= 1.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.64D-05 CP: 9.99D-01 E= -1403.69996775032 Delta-E= -0.001337177239 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.69996775032 IErMin= 2 ErrMin= 3.95D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: 0.222D+00 0.778D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.221D+00 0.779D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=3.72D-03 DE=-1.34D-03 OVMax= 6.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-05 CP: 9.99D-01 9.72D-01 E= -1403.70005956847 Delta-E= -0.000091818146 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70005956847 IErMin= 3 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.415D-01 0.446D+00 0.596D+00 Coeff-En: 0.000D+00 0.357D+00 0.643D+00 Coeff: -0.413D-01 0.445D+00 0.596D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=2.36D-03 DE=-9.18D-05 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 1.13D+00 7.41D-01 E= -1403.70018694359 Delta-E= -0.000127375124 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70018694359 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.442D-01 0.125D+00 0.847D+00 Coeff: -0.163D-01 0.442D-01 0.125D+00 0.847D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=3.27D-04 DE=-1.27D-04 OVMax= 9.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 9.99D-01 1.15D+00 8.28D-01 1.10D+00 E= -1403.70018905944 Delta-E= -0.000002115849 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70018905944 IErMin= 5 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02-0.196D-01 0.294D-03 0.312D+00 0.710D+00 Coeff: -0.317D-02-0.196D-01 0.294D-03 0.312D+00 0.710D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.11D-04 DE=-2.12D-06 OVMax= 1.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 9.99D-01 1.16D+00 8.45D-01 1.18D+00 9.65D-01 E= -1403.70018941604 Delta-E= -0.000000356600 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70018941604 IErMin= 6 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-03-0.134D-01-0.169D-01-0.140D-02 0.282D+00 0.749D+00 Coeff: 0.999D-03-0.134D-01-0.169D-01-0.140D-02 0.282D+00 0.749D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=7.67D-05 DE=-3.57D-07 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 9.99D-01 1.17D+00 8.52D-01 1.21D+00 1.05D+00 CP: 9.78D-01 E= -1403.70018947202 Delta-E= -0.000000055972 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70018947202 IErMin= 7 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03-0.253D-02-0.558D-02-0.280D-01 0.351D-01 0.269D+00 Coeff-Com: 0.731D+00 Coeff: 0.543D-03-0.253D-02-0.558D-02-0.280D-01 0.351D-01 0.269D+00 Coeff: 0.731D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.29D-05 DE=-5.60D-08 OVMax= 3.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 9.99D-01 1.17D+00 8.52D-01 1.22D+00 1.07D+00 CP: 1.06D+00 9.96D-01 E= -1403.70018947716 Delta-E= -0.000000005144 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70018947716 IErMin= 8 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-04 0.925D-03 0.339D-04-0.125D-01-0.247D-01 0.134D-01 Coeff-Com: 0.299D+00 0.724D+00 Coeff: 0.756D-04 0.925D-03 0.339D-04-0.125D-01-0.247D-01 0.134D-01 Coeff: 0.299D+00 0.724D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=4.31D-06 DE=-5.14D-09 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 9.99D-01 1.17D+00 8.52D-01 1.22D+00 1.07D+00 CP: 1.07D+00 1.07D+00 1.18D+00 E= -1403.70018947793 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70018947793 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 6.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.670D-03 0.648D-03-0.206D-02-0.144D-01-0.238D-01 Coeff-Com: 0.442D-01 0.290D+00 0.704D+00 Coeff: -0.269D-04 0.670D-03 0.648D-03-0.206D-02-0.144D-01-0.238D-01 Coeff: 0.442D-01 0.290D+00 0.704D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=1.91D-06 DE=-7.66D-10 OVMax= 5.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.99D-01 1.17D+00 8.52D-01 1.22D+00 1.07D+00 CP: 1.07D+00 1.10D+00 1.29D+00 1.14D+00 E= -1403.70018947800 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.70018947800 IErMin=10 ErrMin= 6.46D-08 ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-12 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.118D-03 0.224D-03 0.742D-03-0.243D-02-0.988D-02 Coeff-Com: -0.184D-01 0.159D-01 0.247D+00 0.767D+00 Coeff: -0.158D-04 0.118D-03 0.224D-03 0.742D-03-0.243D-02-0.988D-02 Coeff: -0.184D-01 0.159D-01 0.247D+00 0.767D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.15D-06 DE=-7.59D-11 OVMax= 2.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 9.99D-01 1.17D+00 8.52D-01 1.22D+00 1.07D+00 CP: 1.07D+00 1.10D+00 1.34D+00 1.24D+00 1.10D+00 E= -1403.70018947799 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1403.70018947800 IErMin=11 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 6.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-05-0.523D-04 0.167D-05 0.693D-03 0.105D-02-0.713D-03 Coeff-Com: -0.147D-01-0.391D-01 0.159D-02 0.337D+00 0.715D+00 Coeff: -0.335D-05-0.523D-04 0.167D-05 0.693D-03 0.105D-02-0.713D-03 Coeff: -0.147D-01-0.391D-01 0.159D-02 0.337D+00 0.715D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=3.03D-07 DE= 7.28D-12 OVMax= 8.70D-07 Error on total polarization charges = 0.00979 SCF Done: E(RM062X) = -1403.70018948 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0034 KE= 1.398897450229D+03 PE=-6.907043117368D+03 EE= 2.301519542262D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 00:03:04 2018, MaxMem= 3087007744 cpu: 13349.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:03:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56686736D+02 Leave Link 801 at Wed Feb 28 00:03:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:03:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:03:05 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:03:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:03:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41091 LenP2D= 88776. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 00:03:25 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:03:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:07:22 2018, MaxMem= 3087007744 cpu: 2844.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.14334406D+00-7.77269412D-01 2.34063445D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000094888 0.020029769 -0.008243900 2 6 0.003832921 -0.006639362 0.000194537 3 6 0.000068317 -0.000958957 0.003207335 4 6 0.004094515 -0.001874696 0.002119581 5 6 0.000379879 0.000537887 0.002507290 6 6 0.000071613 -0.000300638 0.000597530 7 6 0.000193910 -0.000188745 0.001374301 8 8 -0.003226259 -0.002987685 -0.006284137 9 14 -0.013166600 0.008350455 0.006656941 10 1 -0.022776191 0.001219583 -0.002409463 11 6 0.003677139 -0.006155754 0.004200672 12 6 0.004212567 -0.005948529 0.002333085 13 6 0.002775495 -0.000881882 -0.000280842 14 6 0.000174589 -0.000728181 -0.000705717 15 6 0.000617009 0.000409825 -0.000743986 16 6 -0.000113121 0.000096437 -0.000904623 17 6 -0.000258241 -0.000154801 -0.000604830 18 6 0.000046403 -0.000121997 -0.000850947 19 1 0.000051394 -0.000127580 0.000157526 20 1 0.000155329 0.000122250 0.000145152 21 1 0.000036864 -0.000045771 -0.000140438 22 1 0.000044733 -0.000039468 -0.000120298 23 1 0.000075869 -0.000049698 -0.000058922 24 1 0.000030741 -0.000270348 0.000395412 25 1 0.000962127 -0.000460049 -0.000183489 26 6 0.000942098 -0.000484988 0.000403857 27 6 0.002577531 0.000704137 -0.001080467 28 1 -0.000058143 0.000016965 0.000109537 29 1 -0.000140295 -0.000203004 0.000040062 30 1 0.000172175 0.000452643 0.000948269 31 1 0.000210947 0.000041465 -0.000347477 32 1 -0.000107724 0.000170435 0.000170936 33 1 -0.000052700 -0.000114796 -0.000069752 34 1 0.000402188 -0.001294206 -0.000456956 35 1 0.000824632 -0.001532649 -0.000648140 36 1 -0.000039151 0.000059120 0.000354416 37 1 0.000049422 -0.000002574 0.000163157 38 1 0.000229694 -0.000712484 -0.000352416 39 8 0.012245989 0.001361722 -0.000024274 40 1 -0.001477377 -0.000604312 -0.000658605 41 1 0.002354601 -0.000689539 -0.000909917 ------------------------------------------------------------------- Cartesian Forces: Max 0.022776191 RMS 0.003789555 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:07:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 300 Point Number: 12 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925507 -0.248884 -1.205074 2 6 1.802421 -0.387274 0.584013 3 6 2.872122 -0.795312 1.372899 4 6 0.577018 -0.071141 1.172205 5 6 2.717208 -0.895674 2.744902 6 6 0.426812 -0.172567 2.546792 7 6 1.495358 -0.585195 3.330460 8 8 -0.729286 0.131737 -1.746829 9 14 -2.266143 0.557547 -1.577821 10 1 0.286256 0.385765 -1.665826 11 6 1.771881 -1.879696 -2.024336 12 6 3.656319 0.065558 -1.719886 13 6 -2.712999 1.040829 0.189076 14 6 -3.364943 0.163768 1.060529 15 6 -2.332016 2.287737 0.694225 16 6 -3.617500 0.512291 2.383033 17 6 -2.576654 2.644648 2.014270 18 6 -3.220976 1.753502 2.863233 19 1 -3.684031 -0.804932 0.692996 20 1 -1.830030 2.998596 0.044090 21 1 -4.127065 -0.183458 3.038470 22 1 -2.269537 3.616797 2.379595 23 1 -3.418323 2.028086 3.892159 24 1 3.628840 0.819300 -2.508522 25 1 4.258745 0.464455 -0.904732 26 6 2.962453 -1.929229 -2.989177 27 6 4.148019 -1.279719 -2.270094 28 1 1.379586 -0.664088 4.403936 29 1 3.826069 -1.038443 0.918835 30 1 -0.253024 0.242836 0.557578 31 1 3.181104 -2.953576 -3.291738 32 1 2.731332 -1.361193 -3.894044 33 1 4.461951 -1.922373 -1.442739 34 1 1.825948 -2.680491 -1.285314 35 1 0.800075 -1.923778 -2.512319 36 1 3.548058 -1.215884 3.360512 37 1 -0.526774 0.074172 2.997442 38 1 5.006369 -1.149363 -2.930168 39 8 -3.325974 -0.668280 -1.935856 40 1 -2.956170 -1.391727 -2.448009 41 1 -2.604425 1.720013 -2.431765 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 1.39694 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. Point Number 13 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:07:22 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925468 -0.246748 -1.205944 2 6 0 1.803377 -0.388997 0.584044 3 6 0 2.872179 -0.795594 1.373732 4 6 0 0.578108 -0.071641 1.172768 5 6 0 2.717305 -0.895541 2.745593 6 6 0 0.426856 -0.172661 2.546972 7 6 0 1.495405 -0.585254 3.330840 8 8 0 -0.731081 0.130781 -1.748165 9 14 0 -2.267663 0.558499 -1.577069 10 1 0 0.233002 0.391362 -1.671135 11 6 0 1.772838 -1.881263 -2.023276 12 6 0 3.657491 0.063987 -1.719241 13 6 0 -2.712282 1.040622 0.189020 14 6 0 -3.364879 0.163589 1.060337 15 6 0 -2.331838 2.287846 0.694035 16 6 0 -3.617523 0.512317 2.382779 17 6 0 -2.576709 2.644611 2.014105 18 6 0 -3.220958 1.753472 2.863005 19 1 0 -3.683856 -0.805324 0.693429 20 1 0 -1.829531 2.998980 0.044511 21 1 0 -4.126961 -0.183600 3.038033 22 1 0 -2.269393 3.616693 2.379241 23 1 0 -3.418085 2.027932 3.891974 24 1 0 3.629074 0.818416 -2.507262 25 1 0 4.261749 0.462922 -0.905264 26 6 0 2.962728 -1.929344 -2.989062 27 6 0 4.148729 -1.279602 -2.270389 28 1 0 1.379411 -0.664041 4.404305 29 1 0 3.825715 -1.039119 0.919072 30 1 0 -0.252425 0.244270 0.560341 31 1 0 3.181790 -2.953398 -3.292826 32 1 0 2.730960 -1.360638 -3.893451 33 1 0 4.461857 -1.922771 -1.443011 34 1 0 1.827320 -2.684277 -1.286511 35 1 0 0.802635 -1.928584 -2.514247 36 1 0 3.547940 -1.215677 3.361631 37 1 0 -0.526609 0.074188 2.997891 38 1 0 5.007085 -1.151512 -2.931210 39 8 0 -3.323581 -0.668006 -1.935862 40 1 0 -2.960620 -1.393497 -2.450192 41 1 0 -2.597257 1.718339 -2.434800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799777 0.000000 3 C 2.802181 1.389699 0.000000 4 C 2.739400 1.395922 2.413971 0.000000 5 C 4.081982 2.400863 1.384188 2.780063 0.000000 6 C 4.041745 2.407219 2.782830 1.386188 2.410013 7 C 4.569677 2.770967 2.402087 2.400522 1.389904 8 O 2.737478 3.483224 4.856737 3.207305 5.756610 9 Si 4.285850 4.705478 6.079372 4.007131 6.756445 10 H 1.867627 2.856724 4.200635 2.901940 5.228323 11 C 1.833839 3.004314 3.731874 3.862229 4.960420 12 C 1.833012 2.991329 3.304856 4.226667 4.662551 13 C 5.011185 4.753003 5.996785 3.609925 6.305966 14 C 5.769938 5.219491 6.318159 3.951597 6.399594 15 C 5.306481 4.927230 6.086984 3.776791 6.311631 16 C 6.646793 5.782212 6.696643 4.405502 6.499518 17 C 6.244860 5.516612 6.475759 4.247204 6.410486 18 C 6.858785 5.918428 6.770671 4.541017 6.503386 19 H 5.948457 5.504092 6.591244 4.351137 6.722677 20 H 5.118438 4.996750 6.186412 4.061823 6.567865 21 H 7.392377 6.421306 7.220277 5.062551 6.887406 22 H 6.736215 5.987967 6.849458 4.813278 6.735104 23 H 7.727645 6.636838 7.340385 5.269900 6.892306 24 H 2.393800 3.787768 4.270835 4.862429 5.600130 25 H 2.460132 2.997899 2.951033 4.263003 4.190404 26 C 2.662057 4.060031 4.508610 5.143764 5.832260 27 C 2.672586 3.800215 3.891460 5.105275 5.230349 28 H 5.652186 3.853543 3.380833 3.381694 2.143567 29 H 2.958797 2.150524 1.084091 3.398136 2.141347 30 H 2.846767 2.151259 3.392060 1.079191 3.859248 31 H 3.641342 4.848329 5.150606 5.918211 6.396329 32 H 3.018652 4.674661 5.299286 5.653571 6.655329 33 H 3.049348 3.678169 3.425149 5.035126 4.652211 34 H 2.440834 2.961057 3.425748 3.799270 4.499946 35 H 2.408523 3.601557 4.547863 4.134335 5.692016 36 H 4.943074 3.382586 2.141230 3.862621 1.082564 37 H 4.877286 3.386745 3.866028 2.138397 3.395145 38 H 3.645751 4.816864 4.818405 6.133889 6.126557 39 O 5.316273 5.719570 7.025463 5.024183 7.645920 40 H 5.170788 5.736835 7.000102 5.234094 7.712521 41 H 5.081998 5.737584 7.123166 5.128501 7.868507 6 7 8 9 10 6 C 0.000000 7 C 1.387977 0.000000 8 O 4.458823 5.591623 0.000000 9 Si 4.980235 6.289390 1.604151 0.000000 10 H 4.260062 5.250448 1.001645 2.508009 0.000000 11 C 5.061438 5.515720 3.223914 4.741011 2.767656 12 C 5.356639 5.531677 4.389175 5.947453 3.440438 13 C 4.109280 5.497194 2.916446 1.883932 3.543503 14 C 4.086612 5.416485 3.850410 2.883704 4.523005 15 C 4.134956 5.463994 3.630385 2.855289 3.971031 16 C 4.105259 5.314651 5.053891 4.183856 5.592441 17 C 4.152394 5.361710 4.886753 4.164601 5.152922 18 C 4.137199 5.285129 5.485937 4.695848 5.860342 19 H 4.553443 5.816281 3.944180 3.003461 4.729165 20 H 4.627408 5.890831 3.556241 2.962673 3.741278 21 H 4.580231 5.644295 5.876950 5.030594 6.443302 22 H 4.653719 5.721504 5.617247 5.000494 5.750677 23 H 4.629817 5.593388 6.529192 5.778680 6.852517 24 H 6.064793 6.372305 4.478841 5.975309 3.523462 25 H 5.198876 5.166809 5.074362 6.564578 4.101522 26 C 6.337528 6.625767 4.407739 5.961550 3.817592 27 C 6.187457 6.236667 5.106314 6.710394 4.299319 28 H 2.144412 1.082584 6.552771 7.111441 6.272089 29 H 3.866918 3.384223 5.408069 6.775866 4.654357 30 H 2.140551 3.379155 2.360337 2.954394 2.288397 31 H 7.030320 7.233600 5.216196 6.706249 4.744750 32 H 6.942567 7.370088 4.337316 5.833947 3.774650 33 H 5.938357 5.777408 5.592567 7.173640 4.826020 34 H 4.792192 5.082913 3.831852 5.231530 3.485590 35 H 5.370327 6.037343 2.679580 4.060864 2.533272 36 H 3.390091 2.147389 6.799484 7.833243 6.236996 37 H 1.083217 2.152733 4.750796 4.918952 4.741036 38 H 7.207436 7.201793 5.997534 7.594721 5.173018 39 O 5.865743 7.139162 2.719256 1.657712 3.720434 40 H 6.159309 7.343688 2.790540 2.247848 3.740572 41 H 6.126924 7.436332 2.544488 1.479718 3.217828 11 12 13 14 15 11 C 0.000000 12 C 2.725500 0.000000 13 C 5.792061 6.720810 0.000000 14 C 6.331368 7.553122 1.397950 0.000000 15 C 6.450861 6.829459 1.398337 2.390360 0.000000 16 C 7.361965 8.363814 2.431285 1.390788 2.767191 17 C 7.463413 7.711209 2.433535 2.772428 1.389182 18 C 7.875598 8.435899 2.813735 2.407915 2.404272 19 H 6.189802 7.776378 2.146137 1.084048 3.375746 20 H 6.408555 6.467798 2.152974 3.380627 1.086234 21 H 7.956541 9.126372 3.408360 2.147695 3.850305 22 H 8.120918 8.034129 3.410185 3.855325 2.147010 23 H 8.787358 9.241568 3.896769 3.390690 3.387375 24 H 3.311815 1.091306 6.894353 7.878575 6.923871 25 H 3.597198 1.089420 7.082959 7.881539 7.025916 26 C 1.533262 2.463435 7.150290 7.798501 7.705993 27 C 2.463314 1.533072 7.648896 8.344510 7.969457 28 H 6.553641 6.574001 6.116900 5.863053 6.021056 29 H 3.685230 2.864583 6.899544 7.291852 7.002485 30 H 3.910838 4.529508 2.612078 3.153391 2.918567 31 H 2.178618 3.436142 7.925625 8.457216 8.588701 32 H 2.164856 2.759566 7.215366 8.001409 7.745217 33 H 2.751228 2.161138 7.931803 8.478057 8.273485 34 H 1.091156 3.330125 6.054755 6.370005 6.778139 35 H 1.088387 3.571075 5.336523 5.875628 6.155995 36 H 5.708871 5.240687 7.372023 7.415214 7.345919 37 H 5.858615 6.305405 3.687942 3.437715 3.669726 38 H 3.437620 2.183509 8.609873 9.367589 8.878703 39 O 5.239573 7.022685 2.794319 3.109737 4.078845 40 H 4.777636 6.816006 3.598896 3.861574 4.881990 41 H 5.676638 6.509284 2.712372 3.901600 3.191300 16 17 18 19 20 16 C 0.000000 17 C 2.401227 0.000000 18 C 1.388649 1.389179 0.000000 19 H 2.143475 3.856425 3.386558 0.000000 20 H 3.853298 2.136153 3.381016 4.281629 0.000000 21 H 1.083138 3.383858 2.145629 2.465777 4.936414 22 H 3.384468 1.082918 2.147347 4.939323 2.454793 23 H 2.148147 2.148162 1.083035 4.281200 4.274273 24 H 8.747534 7.892369 8.754258 8.146159 6.408024 25 H 8.537950 7.748999 8.476808 8.203470 6.666135 26 C 8.838443 8.754319 9.276195 7.681226 7.513767 27 C 9.229172 8.887511 9.479639 8.388000 7.707439 28 H 5.517222 5.684288 5.420643 6.279112 6.536271 29 H 7.742815 7.467262 7.825155 7.516598 7.003778 30 H 3.836275 3.643811 4.048721 3.590833 3.215862 31 H 9.510748 9.626086 10.052068 8.224448 8.466520 32 H 9.121527 8.894525 9.527471 7.905549 7.437197 33 H 9.265134 9.074913 9.543699 8.495041 8.125142 34 H 7.302617 7.660717 7.899191 6.150097 6.887931 35 H 7.033964 7.269116 7.659091 5.628454 6.144626 36 H 7.435588 7.364032 7.408269 7.719234 7.594986 37 H 3.181834 3.431883 3.177688 4.006532 4.355969 38 H 10.265995 9.817363 10.474376 9.422861 8.533512 39 O 4.486671 5.208981 5.376170 2.657409 4.427285 40 H 5.236531 6.031886 6.180716 3.278928 5.176559 41 H 5.069961 4.544354 5.334508 4.163580 2.894206 21 22 23 24 25 21 H 0.000000 22 H 4.280982 0.000000 23 H 2.474388 2.476292 0.000000 24 H 9.586992 8.154764 9.595603 0.000000 25 H 9.291827 7.961787 9.189266 1.758707 0.000000 26 C 9.467692 9.324821 10.184472 2.868159 3.428208 27 C 9.892807 9.315849 10.303939 2.174357 2.216468 28 H 5.693651 5.978239 5.524959 7.418115 6.145685 29 H 8.274477 7.807626 8.409375 3.902418 2.403010 30 H 4.618881 4.330103 4.929770 4.980549 4.751166 31 H 10.058300 10.249577 10.954148 3.878628 4.305579 32 H 9.821506 9.440552 10.483606 2.734301 3.820726 33 H 9.842372 9.518666 10.303573 3.056185 2.453721 34 H 7.772293 8.361998 8.748479 4.123761 3.997081 35 H 7.627169 8.008350 8.631811 3.941423 4.502621 36 H 7.750742 7.626156 7.702451 6.211926 4.640433 37 H 3.609793 3.996169 3.602378 6.937600 6.189840 38 H 10.954429 10.192340 11.298150 2.441160 2.695622 39 O 5.061591 6.171715 6.421891 7.132697 7.738112 40 H 5.739758 6.993084 7.220701 6.951250 7.615492 41 H 5.992435 5.185194 6.387307 6.291447 7.138733 26 27 28 29 30 26 C 0.000000 27 C 1.531423 0.000000 28 H 7.666144 7.252557 0.000000 29 H 4.100093 3.214783 4.274569 0.000000 30 H 5.259284 5.450264 4.273638 4.290339 0.000000 31 H 1.090388 2.186766 8.230161 4.671102 6.071722 32 H 1.093189 2.156610 8.435917 4.945932 5.595764 33 H 2.153534 1.093742 6.728817 2.600952 5.561830 34 H 2.181227 2.886185 6.055358 3.400694 4.038885 35 H 2.211662 3.417161 7.056777 4.660240 3.909928 36 H 6.417406 5.664335 2.468600 2.464636 4.941806 37 H 7.213406 7.172608 2.481108 4.950118 2.458812 38 H 2.188097 1.090810 8.198014 4.029012 6.465414 39 O 6.497529 7.504757 7.894040 7.707192 4.061437 40 H 5.971897 7.112534 8.145681 7.584977 4.368055 41 H 6.672798 7.383969 8.262142 7.752845 4.079459 31 32 33 34 35 31 H 0.000000 32 H 1.760932 0.000000 33 H 2.474385 3.052320 0.000000 34 H 2.435634 3.060183 2.746847 0.000000 35 H 2.704960 2.437869 3.812806 1.768724 0.000000 36 H 6.887347 7.302375 4.941641 5.169385 6.524636 37 H 7.905165 7.756358 6.970958 5.613040 6.013456 38 H 2.590224 2.479997 1.762626 3.894266 4.295940 39 O 7.027391 6.400732 7.901291 5.569452 4.353073 40 H 6.393162 5.871811 7.509175 5.093588 3.801646 41 H 7.480556 6.324370 8.004525 6.346533 4.986545 36 37 38 39 40 36 H 0.000000 37 H 4.289290 0.000000 38 H 6.460114 8.202338 0.000000 39 O 8.693743 5.719775 8.403838 0.000000 40 H 8.727557 6.144927 7.985879 0.960528 0.000000 41 H 8.942623 6.041933 8.143002 2.543842 3.133017 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4003241 0.1944027 0.1456026 Leave Link 202 at Wed Feb 28 00:07:23 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.9322743452 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028273921 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.9294469532 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3427 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 383.016 Ang**2 GePol: Cavity volume = 481.417 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145465947 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.9149003585 Hartrees. Leave Link 301 at Wed Feb 28 00:07:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88779. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.60D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 00:07:26 2018, MaxMem= 3087007744 cpu: 30.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:07:27 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000238 -0.000070 -0.000052 Rot= 1.000000 0.000009 -0.000010 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16825457958 Leave Link 401 at Wed Feb 28 00:07:35 2018, MaxMem= 3087007744 cpu: 89.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35232987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2707. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1934 1701. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 9.66D-15 for 1593 1577. E= -1403.70096252617 DIIS: error= 8.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70096252617 IErMin= 1 ErrMin= 8.30D-04 ErrMax= 8.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=8.73D-05 MaxDP=4.32D-03 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.72D-05 CP: 9.99D-01 E= -1403.70196484851 Delta-E= -0.001002322342 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70196484851 IErMin= 2 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.234D+00 0.766D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.233D+00 0.767D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=3.43D-03 DE=-1.00D-03 OVMax= 5.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 9.78D-01 E= -1403.70205341290 Delta-E= -0.000088564393 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70205341290 IErMin= 3 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.450D-01 0.429D+00 0.616D+00 Coeff-En: 0.000D+00 0.332D+00 0.668D+00 Coeff: -0.449D-01 0.428D+00 0.616D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.85D-03 DE=-8.86D-05 OVMax= 1.86D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.12D+00 7.51D-01 E= -1403.70215145425 Delta-E= -0.000098041347 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70215145425 IErMin= 4 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.560D-01 0.142D+00 0.820D+00 Coeff: -0.187D-01 0.560D-01 0.142D+00 0.820D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=2.76D-04 DE=-9.80D-05 OVMax= 7.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 9.99D-01 1.14D+00 8.25D-01 1.09D+00 E= -1403.70215295830 Delta-E= -0.000001504050 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70215295830 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02-0.111D-01 0.105D-01 0.312D+00 0.693D+00 Coeff: -0.441D-02-0.111D-01 0.105D-01 0.312D+00 0.693D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=8.86D-05 DE=-1.50D-06 OVMax= 1.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 9.99D-01 1.15D+00 8.40D-01 1.16D+00 9.50D-01 E= -1403.70215322289 Delta-E= -0.000000264593 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70215322289 IErMin= 6 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-03-0.120D-01-0.160D-01-0.104D-01 0.262D+00 0.775D+00 Coeff: 0.979D-03-0.120D-01-0.160D-01-0.104D-01 0.262D+00 0.775D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=6.26D-05 DE=-2.65D-07 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 9.99D-01 1.15D+00 8.48D-01 1.19D+00 1.03D+00 CP: 9.68D-01 E= -1403.70215326289 Delta-E= -0.000000039999 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70215326289 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-03-0.298D-02-0.609D-02-0.289D-01 0.360D-01 0.288D+00 Coeff-Com: 0.714D+00 Coeff: 0.623D-03-0.298D-02-0.609D-02-0.289D-01 0.360D-01 0.288D+00 Coeff: 0.714D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.20D-05 DE=-4.00D-08 OVMax= 3.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 1.15D+00 8.48D-01 1.19D+00 1.05D+00 CP: 1.06D+00 1.00D+00 E= -1403.70215326664 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70215326664 IErMin= 8 ErrMin= 6.50D-07 ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03 0.594D-03-0.197D-03-0.114D-01-0.231D-01 0.150D-01 Coeff-Com: 0.294D+00 0.725D+00 Coeff: 0.105D-03 0.594D-03-0.197D-03-0.114D-01-0.231D-01 0.150D-01 Coeff: 0.294D+00 0.725D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=3.69D-06 DE=-3.74D-09 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 9.99D-01 1.15D+00 8.48D-01 1.20D+00 1.05D+00 CP: 1.07D+00 1.07D+00 1.13D+00 E= -1403.70215326739 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70215326739 IErMin= 9 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.608D-03 0.639D-03-0.138D-02-0.144D-01-0.269D-01 Coeff-Com: 0.430D-01 0.295D+00 0.704D+00 Coeff: -0.263D-04 0.608D-03 0.639D-03-0.138D-02-0.144D-01-0.269D-01 Coeff: 0.430D-01 0.295D+00 0.704D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.71D-06 DE=-7.49D-10 OVMax= 5.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 9.99D-01 1.15D+00 8.48D-01 1.20D+00 1.05D+00 CP: 1.07D+00 1.10D+00 1.24D+00 1.16D+00 E= -1403.70215326732 Delta-E= 0.000000000064 Rises=F Damp=F DIIS: error= 7.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1403.70215326739 IErMin=10 ErrMin= 7.38D-08 ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.139D-03 0.255D-03 0.931D-03-0.277D-02-0.120D-01 Coeff-Com: -0.196D-01 0.172D-01 0.265D+00 0.751D+00 Coeff: -0.195D-04 0.139D-03 0.255D-03 0.931D-03-0.277D-02-0.120D-01 Coeff: -0.196D-01 0.172D-01 0.265D+00 0.751D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=9.51D-07 DE= 6.37D-11 OVMax= 1.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.49D-09 CP: 9.99D-01 1.15D+00 8.48D-01 1.20D+00 1.05D+00 CP: 1.08D+00 1.11D+00 1.28D+00 1.27D+00 1.11D+00 E= -1403.70215326736 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1403.70215326739 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-13 BMatP= 6.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-05-0.369D-04 0.121D-04 0.662D-03 0.928D-03-0.101D-02 Coeff-Com: -0.144D-01-0.396D-01 0.549D-02 0.316D+00 0.732D+00 Coeff: -0.450D-05-0.369D-04 0.121D-04 0.662D-03 0.928D-03-0.101D-02 Coeff: -0.144D-01-0.396D-01 0.549D-02 0.316D+00 0.732D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.48D-07 DE=-3.55D-11 OVMax= 8.36D-07 Error on total polarization charges = 0.00981 SCF Done: E(RM062X) = -1403.70215327 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 KE= 1.398957561544D+03 PE=-6.907036109510D+03 EE= 2.301461494340D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 00:26:09 2018, MaxMem= 3087007744 cpu: 13302.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:26:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57152713D+02 Leave Link 801 at Wed Feb 28 00:26:10 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:26:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:26:11 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:26:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:26:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41095 LenP2D= 88779. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 00:26:31 2018, MaxMem= 3087007744 cpu: 236.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:26:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:30:30 2018, MaxMem= 3087007744 cpu: 2848.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.91639133D+00-7.28562003D-01 2.20452998D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000106030 0.020981196 -0.008657791 2 6 0.003465252 -0.006593900 -0.000042490 3 6 0.000369438 -0.001206409 0.003172623 4 6 0.004271200 -0.001994047 0.002228313 5 6 0.000356967 0.000550024 0.002819466 6 6 0.000267407 -0.000411038 0.000797484 7 6 0.000165703 -0.000210951 0.001567176 8 8 -0.023005410 -0.009243446 -0.007992278 9 14 -0.014532595 0.008667355 0.006857618 10 1 -0.003082230 0.006525240 -0.000999480 11 6 0.003733136 -0.006015799 0.004072344 12 6 0.004699953 -0.006086740 0.002570101 13 6 0.002658770 -0.000764809 -0.000115997 14 6 0.000270008 -0.000711015 -0.000727265 15 6 0.000676184 0.000383137 -0.000731629 16 6 -0.000097403 0.000064531 -0.001017358 17 6 -0.000233405 -0.000159234 -0.000689105 18 6 0.000045011 -0.000129616 -0.000902694 19 1 0.000054922 -0.000125859 0.000119342 20 1 0.000149495 0.000116756 0.000116443 21 1 0.000026016 -0.000047060 -0.000128853 22 1 0.000040231 -0.000025697 -0.000105565 23 1 0.000071375 -0.000047359 -0.000056115 24 1 0.000112806 -0.000299683 0.000400836 25 1 0.000952003 -0.000522216 -0.000158896 26 6 0.001116014 -0.000484862 0.000475368 27 6 0.002806027 0.000115228 -0.001258770 28 1 -0.000049717 0.000018649 0.000123089 29 1 -0.000079578 -0.000219545 0.000111218 30 1 0.000199507 0.000453471 0.000743321 31 1 0.000212141 0.000075618 -0.000340728 32 1 -0.000134146 0.000173755 0.000204890 33 1 -0.000004056 -0.000152927 -0.000111410 34 1 0.000466947 -0.001079624 -0.000323846 35 1 0.000770722 -0.001441831 -0.000532319 36 1 -0.000037214 0.000081670 0.000344478 37 1 0.000052175 0.000016612 0.000118216 38 1 0.000212968 -0.000646069 -0.000301633 39 8 0.012404598 0.001116318 -0.000054752 40 1 -0.001424035 -0.000354528 -0.000597671 41 1 0.002158842 -0.000365295 -0.000995684 ------------------------------------------------------------------- Cartesian Forces: Max 0.023005410 RMS 0.004046075 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:30:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 300 Point Number: 13 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925468 -0.246748 -1.205944 2 6 1.803377 -0.388997 0.584044 3 6 2.872179 -0.795594 1.373732 4 6 0.578108 -0.071641 1.172768 5 6 2.717305 -0.895541 2.745593 6 6 0.426856 -0.172661 2.546972 7 6 1.495405 -0.585254 3.330840 8 8 -0.731081 0.130781 -1.748165 9 14 -2.267663 0.558499 -1.577069 10 1 0.233002 0.391362 -1.671135 11 6 1.772838 -1.881263 -2.023276 12 6 3.657491 0.063987 -1.719241 13 6 -2.712282 1.040622 0.189020 14 6 -3.364879 0.163589 1.060337 15 6 -2.331838 2.287846 0.694035 16 6 -3.617523 0.512317 2.382779 17 6 -2.576709 2.644611 2.014105 18 6 -3.220958 1.753472 2.863005 19 1 -3.683856 -0.805324 0.693429 20 1 -1.829531 2.998980 0.044511 21 1 -4.126961 -0.183600 3.038033 22 1 -2.269393 3.616693 2.379241 23 1 -3.418085 2.027932 3.891974 24 1 3.629074 0.818416 -2.507262 25 1 4.261749 0.462922 -0.905264 26 6 2.962728 -1.929344 -2.989062 27 6 4.148729 -1.279602 -2.270389 28 1 1.379411 -0.664041 4.404305 29 1 3.825715 -1.039119 0.919072 30 1 -0.252425 0.244270 0.560341 31 1 3.181790 -2.953398 -3.292826 32 1 2.730960 -1.360638 -3.893451 33 1 4.461857 -1.922771 -1.443011 34 1 1.827320 -2.684277 -1.286511 35 1 0.802635 -1.928584 -2.514247 36 1 3.547940 -1.215677 3.361631 37 1 -0.526609 0.074188 2.997891 38 1 5.007085 -1.151512 -2.931210 39 8 -3.323581 -0.668006 -1.935862 40 1 -2.960620 -1.393497 -2.450192 41 1 -2.597257 1.718339 -2.434800 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11596 NET REACTION COORDINATE UP TO THIS POINT = 1.51290 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. Point Number 14 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:30:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925213 -0.243081 -1.207435 2 6 0 1.804710 -0.391643 0.584006 3 6 0 2.872473 -0.796208 1.375031 4 6 0 0.579929 -0.072474 1.173689 5 6 0 2.717461 -0.895353 2.746863 6 6 0 0.427069 -0.172886 2.547376 7 6 0 1.495471 -0.585381 3.331574 8 8 0 -0.738306 0.127660 -1.750743 9 14 0 -2.270294 0.560125 -1.575901 10 1 0 0.216785 0.412552 -1.672144 11 6 0 1.774455 -1.883614 -2.021706 12 6 0 3.659584 0.061569 -1.718145 13 6 0 -2.711234 1.040413 0.189033 14 6 0 -3.364691 0.163344 1.060007 15 6 0 -2.331482 2.288018 0.693757 16 6 0 -3.617528 0.512346 2.382307 17 6 0 -2.576743 2.644565 2.013814 18 6 0 -3.220911 1.753425 2.862613 19 1 0 -3.683485 -0.805889 0.693838 20 1 0 -1.828718 2.999557 0.045029 21 1 0 -4.126840 -0.183818 3.037334 22 1 0 -2.269166 3.616592 2.378761 23 1 0 -3.417714 2.027686 3.891665 24 1 0 3.630302 0.816938 -2.505235 25 1 0 4.266468 0.460009 -0.905767 26 6 0 2.963322 -1.929495 -2.988834 27 6 0 4.149979 -1.279745 -2.270908 28 1 0 1.379169 -0.663969 4.405041 29 1 0 3.825610 -1.040402 0.920014 30 1 0 -0.251122 0.246561 0.563828 31 1 0 3.183058 -2.952911 -3.294662 32 1 0 2.730200 -1.359606 -3.892228 33 1 0 4.462096 -1.923673 -1.443680 34 1 0 1.830271 -2.689062 -1.287367 35 1 0 0.806564 -1.936315 -2.516664 36 1 0 3.547794 -1.215194 3.363529 37 1 0 -0.526294 0.074347 2.998331 38 1 0 5.008263 -1.154485 -2.932604 39 8 0 -3.319892 -0.667616 -1.935867 40 1 0 -2.967001 -1.395261 -2.454132 41 1 0 -2.586838 1.717602 -2.440064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801625 0.000000 3 C 2.805776 1.389068 0.000000 4 C 2.740192 1.396311 2.412485 0.000000 5 C 4.085289 2.400998 1.384118 2.778677 0.000000 6 C 4.043262 2.408437 2.782611 1.385808 2.409907 7 C 4.572138 2.771695 2.401800 2.399532 1.389687 8 O 2.743531 3.491082 4.864331 3.214047 5.763448 9 Si 4.287562 4.709216 6.082408 4.010511 6.758876 10 H 1.887998 2.873751 4.218892 2.909621 5.243245 11 C 1.837693 3.002770 3.731744 3.862340 4.960359 12 C 1.833488 2.990962 3.305005 4.226694 4.662573 13 C 5.009403 4.754002 5.996461 3.611069 6.305586 14 C 5.769711 5.220851 6.318401 3.953297 6.399914 15 C 5.304757 4.929575 6.087505 3.778699 6.311966 16 C 6.646721 5.783749 6.696792 4.406974 6.499739 17 C 6.243601 5.519061 6.476180 4.248846 6.410693 18 C 6.858128 5.920324 6.770735 4.542329 6.503360 19 H 5.948873 5.504902 6.591259 4.352569 6.722725 20 H 5.116187 4.999253 6.186916 4.063598 6.567951 21 H 7.392491 6.422250 7.220018 5.063521 6.887316 22 H 6.734292 5.990288 6.849578 4.814431 6.734953 23 H 7.726841 6.638333 7.339909 5.270599 6.891669 24 H 2.390659 3.786405 4.270012 4.861102 5.599084 25 H 2.463090 3.000831 2.953530 4.265940 4.192628 26 C 2.663653 4.058640 4.509536 5.143510 5.833362 27 C 2.674926 3.799940 3.893418 5.105684 5.232388 28 H 5.654662 3.854291 3.380592 3.380870 2.143390 29 H 2.961971 2.148913 1.084039 3.396421 2.141590 30 H 2.848431 2.152709 3.391498 1.079055 3.857732 31 H 3.644430 4.848092 5.153044 5.919405 6.399246 32 H 3.017075 4.672274 5.299214 5.651892 6.655315 33 H 3.052208 3.676999 3.426836 5.034757 4.654228 34 H 2.449128 2.963245 3.428913 3.803510 4.503278 35 H 2.415057 3.605060 4.551166 4.140528 5.695598 36 H 4.946867 3.382651 2.141433 3.861273 1.082603 37 H 4.878434 3.388170 3.865823 2.138833 3.394923 38 H 3.648570 4.817803 4.821377 6.135351 6.129540 39 O 5.312435 5.717295 7.023102 5.023160 7.643916 40 H 5.178372 5.745151 7.008624 5.243240 7.720969 41 H 5.071711 5.734074 7.118866 5.127572 7.865579 6 7 8 9 10 6 C 0.000000 7 C 1.388021 0.000000 8 O 4.463434 5.597153 0.000000 9 Si 4.981413 6.290983 1.601432 0.000000 10 H 4.265127 5.260048 0.999770 2.493312 0.000000 11 C 5.061477 5.515509 3.229955 4.746641 2.796589 12 C 5.357125 5.531870 4.398507 5.952499 3.460949 13 C 4.108871 5.496830 2.913467 1.881514 3.525831 14 C 4.086901 5.416805 3.847010 2.881518 4.511510 15 C 4.135402 5.464436 3.630556 2.853192 3.950763 16 C 4.105552 5.314967 5.051733 4.181475 5.581263 17 C 4.152783 5.362086 4.887387 4.162313 5.135364 18 C 4.137367 5.285281 5.485389 4.693404 5.846343 19 H 4.553345 5.816172 3.939743 3.002468 4.721713 20 H 4.627603 5.890958 3.558312 2.961964 3.718247 21 H 4.580204 5.644308 5.874084 5.028135 6.434433 22 H 4.653843 5.721618 5.618628 4.998134 5.731986 23 H 4.629469 5.592960 6.528866 5.776208 6.839168 24 H 6.063771 6.371211 4.486546 5.978850 3.536900 25 H 5.202474 5.169750 5.086472 6.571785 4.121834 26 C 6.337813 6.626370 4.412120 5.965344 3.842177 27 C 6.188785 6.238297 5.113383 6.714764 4.323471 28 H 2.144429 1.082605 6.557747 7.112570 6.280304 29 H 3.866648 3.384111 5.415407 6.778740 4.674824 30 H 2.137835 3.376852 2.368275 2.958685 2.290429 31 H 7.032312 7.236031 5.220220 6.710783 4.770501 32 H 6.941268 7.369347 4.339176 5.835724 3.792963 33 H 5.939294 5.778835 5.598788 7.177172 4.851062 34 H 4.796391 5.086470 3.840082 5.239762 3.517300 35 H 5.375704 6.041647 2.689470 4.072383 2.564806 36 H 3.389902 2.147025 6.806591 7.835807 6.253254 37 H 1.083230 2.152632 4.754103 4.919463 4.741297 38 H 7.209789 7.204409 6.005310 7.599863 5.196405 39 O 5.863782 7.137255 2.707642 1.654865 3.707344 40 H 6.166765 7.351459 2.789468 2.253936 3.743820 41 H 6.126347 7.435104 2.533801 1.478760 3.186402 11 12 13 14 15 11 C 0.000000 12 C 2.725728 0.000000 13 C 5.792988 6.721814 0.000000 14 C 6.332283 7.554397 1.398161 0.000000 15 C 6.452517 6.831340 1.398383 2.390795 0.000000 16 C 7.362706 8.365002 2.431189 1.390758 2.767332 17 C 7.464767 7.713051 2.433355 2.772557 1.389182 18 C 7.876440 8.437235 2.813572 2.407991 2.404332 19 H 6.190701 7.777583 2.146842 1.084030 3.376414 20 H 6.410898 6.470086 2.153559 3.381346 1.086236 21 H 7.956663 9.127058 3.408152 2.147374 3.850407 22 H 8.122022 8.035726 3.409843 3.855413 2.146679 23 H 8.787766 9.242495 3.896576 3.390703 3.387371 24 H 3.312242 1.091306 6.893772 7.878328 6.923907 25 H 3.598335 1.089505 7.086873 7.885864 7.030863 26 C 1.533247 2.462472 7.149810 7.798515 7.706091 27 C 2.463711 1.531391 7.649228 8.345523 7.970414 28 H 6.553385 6.574199 6.116456 5.863267 6.021360 29 H 3.684014 2.863877 6.898873 7.291709 7.002810 30 H 3.914792 4.531583 2.612054 3.153955 2.917589 31 H 2.178985 3.435051 7.926250 8.458558 8.589818 32 H 2.164921 2.758646 7.212904 7.999481 7.743193 33 H 2.749387 2.158829 7.931470 8.478365 8.274036 34 H 1.091382 3.331355 6.059209 6.374482 6.783536 35 H 1.088381 3.573359 5.343838 5.882219 6.164343 36 H 5.708964 5.240805 7.371609 7.415459 7.346159 37 H 5.858996 6.306099 3.687737 3.438243 3.670164 38 H 3.437859 2.184636 8.611203 9.369310 8.881057 39 O 5.238167 7.020840 2.793390 3.109303 4.077702 40 H 4.786114 6.824636 3.603366 3.864787 4.886679 41 H 5.671389 6.502414 2.717758 3.907847 3.195531 16 17 18 19 20 16 C 0.000000 17 C 2.401121 0.000000 18 C 1.388624 1.389081 0.000000 19 H 2.143133 3.856533 3.386391 0.000000 20 H 3.853431 2.135807 3.380803 4.282818 0.000000 21 H 1.083098 3.383806 2.145726 2.464855 4.936510 22 H 3.384440 1.082879 2.147399 4.939392 2.453779 23 H 2.148102 2.148045 1.083004 4.280873 4.273880 24 H 8.747107 7.892365 8.753852 8.146110 6.408476 25 H 8.542339 7.754081 8.481418 8.207496 6.671177 26 C 8.838514 8.754475 9.276210 7.681446 7.514222 27 C 9.230285 8.888635 9.480674 8.389125 7.708489 28 H 5.517440 5.684506 5.420665 6.278824 6.536181 29 H 7.742714 7.467630 7.825127 7.516160 7.004163 30 H 3.835388 3.641620 4.046566 3.592446 3.215113 31 H 9.512305 9.627407 10.053480 8.226011 8.467781 32 H 9.119629 8.892601 9.525469 7.904047 7.435592 33 H 9.265672 9.075699 9.544307 8.495229 8.125810 34 H 7.307123 7.665973 7.903953 6.154106 6.893756 35 H 7.040486 7.277119 7.666248 5.634334 6.153846 36 H 7.435659 7.364063 7.408035 7.719208 7.594962 37 H 3.182304 3.432147 3.177842 4.006665 4.356048 38 H 10.267954 9.819987 10.476630 9.424388 8.536198 39 O 4.486371 5.207955 5.375561 2.658321 4.426704 40 H 5.239589 6.036144 6.184373 3.281832 5.182270 41 H 5.076439 4.549328 5.340573 4.170370 2.897213 21 22 23 24 25 21 H 0.000000 22 H 4.281096 0.000000 23 H 2.474569 2.476421 0.000000 24 H 9.586179 8.154459 9.594830 0.000000 25 H 9.295707 7.966596 9.193455 1.757954 0.000000 26 C 9.467444 9.324650 10.184212 2.867338 3.427403 27 C 9.893645 9.316596 10.304677 2.172799 2.214481 28 H 5.693620 5.978240 5.524368 7.417047 6.148536 29 H 8.273949 7.807805 8.408900 3.901306 2.403969 30 H 4.617862 4.327077 4.926886 4.980956 4.755406 31 H 10.059655 10.250505 10.955356 3.877497 4.304489 32 H 9.819384 9.438300 10.481392 2.733363 3.819694 33 H 9.842581 9.519216 10.303909 3.054460 2.451441 34 H 7.776019 8.367028 8.752796 4.124966 3.999665 35 H 7.632602 8.016238 8.638547 3.943860 4.506472 36 H 7.750494 7.625808 7.701525 6.211180 4.642164 37 H 3.610000 3.996119 3.601928 6.936712 6.193649 38 H 10.955933 10.194839 11.300174 2.442935 2.695352 39 O 5.061418 6.170453 6.421398 7.129745 7.738572 40 H 5.741865 6.997321 7.224184 6.958509 7.626437 41 H 5.999074 5.189234 6.393536 6.282378 7.134662 26 27 28 29 30 26 C 0.000000 27 C 1.531583 0.000000 28 H 7.666843 7.254299 0.000000 29 H 4.100381 3.216285 4.274597 0.000000 30 H 5.262060 5.452983 4.271045 4.289858 0.000000 31 H 1.090502 2.186891 8.232782 4.672693 6.076031 32 H 1.093270 2.156577 8.435274 4.945653 5.596828 33 H 2.152640 1.093786 6.730440 2.602370 5.563670 34 H 2.180765 2.886965 6.058713 3.401762 4.046851 35 H 2.207849 3.416124 7.060930 4.661336 3.920851 36 H 6.419062 5.666893 2.468102 2.465461 4.940325 37 H 7.213803 7.173979 2.480873 4.949862 2.456050 38 H 2.187599 1.090955 8.200729 4.031669 6.469088 39 O 6.494602 7.502394 7.892294 7.704104 4.062209 40 H 5.978298 7.120275 8.153050 7.592783 4.379459 41 H 6.663838 7.375459 8.261752 7.747012 4.079571 31 32 33 34 35 31 H 0.000000 32 H 1.760905 0.000000 33 H 2.474147 3.051724 0.000000 34 H 2.434929 3.059840 2.745315 0.000000 35 H 2.699347 2.434162 3.809772 1.767986 0.000000 36 H 6.890878 7.303104 4.944406 5.172331 6.527712 37 H 7.907297 7.755049 6.971914 5.617566 6.019505 38 H 2.587817 2.480428 1.762624 3.893759 4.294012 39 O 7.025471 6.396077 7.898054 5.570545 4.355979 40 H 6.399687 5.876010 7.516097 5.103830 3.812669 41 H 7.472331 6.312597 7.996195 6.344939 4.987199 36 37 38 39 40 36 H 0.000000 37 H 4.288879 0.000000 38 H 6.463587 8.204715 0.000000 39 O 8.691867 5.718480 8.401707 0.000000 40 H 8.736141 6.151923 7.993232 0.960519 0.000000 41 H 8.939614 6.043366 8.134927 2.545751 3.136023 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4001408 0.1943601 0.1455628 Leave Link 202 at Wed Feb 28 00:30:31 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.7153746269 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028268717 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.7125477553 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3427 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.60% GePol: Cavity surface area = 383.055 Ang**2 GePol: Cavity volume = 481.447 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145534574 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.6979942979 Hartrees. Leave Link 301 at Wed Feb 28 00:30:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88760. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.61D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 00:30:34 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:30:34 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000034 -0.000016 -0.000037 Rot= 1.000000 -0.000003 0.000006 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.16984391291 Leave Link 401 at Wed Feb 28 00:30:41 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35232987. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 7.00D-15 for 1386 838. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-14 for 1621 1578. E= -1403.70339594454 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70339594454 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=2.51D-03 OVMax= 3.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.98D-05 CP: 1.00D+00 E= -1403.70353512372 Delta-E= -0.000139179182 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70353512372 IErMin= 2 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-01 0.955D+00 Coeff: 0.450D-01 0.955D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.00D-03 DE=-1.39D-04 OVMax= 1.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.83D-06 CP: 1.00D+00 1.06D+00 E= -1403.70354026536 Delta-E= -0.000005141639 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70354026536 IErMin= 3 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.500D+00 0.556D+00 Coeff: -0.568D-01 0.500D+00 0.556D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=4.37D-04 DE=-5.14D-06 OVMax= 4.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 1.00D+00 1.08D+00 6.46D-01 E= -1403.70354802467 Delta-E= -0.000007759308 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70354802467 IErMin= 4 ErrMin= 9.41D-06 ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.856D-01 0.176D+00 0.758D+00 Coeff: -0.201D-01 0.856D-01 0.176D+00 0.758D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=9.10D-05 DE=-7.76D-06 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.09D+00 6.58D-01 1.10D+00 E= -1403.70354826797 Delta-E= -0.000000243302 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70354826797 IErMin= 5 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04-0.394D-01-0.966D-02 0.296D+00 0.753D+00 Coeff: -0.349D-04-0.394D-01-0.966D-02 0.296D+00 0.753D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.25D-05 DE=-2.43D-07 OVMax= 5.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.10D+00 6.75D-01 1.20D+00 9.57D-01 E= -1403.70354831485 Delta-E= -0.000000046885 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70354831485 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.241D-01-0.186D-01 0.670D-01 0.324D+00 0.650D+00 Coeff: 0.164D-02-0.241D-01-0.186D-01 0.670D-01 0.324D+00 0.650D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.11D-06 DE=-4.69D-08 OVMax= 2.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 6.78D-01 1.22D+00 9.91D-01 CP: 1.00D+00 E= -1403.70354831991 Delta-E= -0.000000005058 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70354831991 IErMin= 7 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.512D-02-0.547D-02 0.173D-03 0.471D-01 0.224D+00 Coeff-Com: 0.738D+00 Coeff: 0.563D-03-0.512D-02-0.547D-02 0.173D-03 0.471D-01 0.224D+00 Coeff: 0.738D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=3.38D-06 DE=-5.06D-09 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.09D+00 6.77D-01 1.23D+00 1.00D+00 CP: 1.09D+00 1.08D+00 E= -1403.70354832020 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70354832020 IErMin= 8 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-05 0.128D-02 0.384D-03-0.998D-02-0.285D-01 0.746D-03 Coeff-Com: 0.321D+00 0.715D+00 Coeff: 0.729D-05 0.128D-02 0.384D-03-0.998D-02-0.285D-01 0.746D-03 Coeff: 0.321D+00 0.715D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.28D-06 DE=-2.90D-10 OVMax= 4.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.09D+00 6.78D-01 1.23D+00 1.01D+00 CP: 1.11D+00 1.20D+00 9.79D-01 E= -1403.70354832044 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70354832044 IErMin= 9 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-12 BMatP= 6.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.116D-02 0.929D-03-0.406D-02-0.190D-01-0.307D-01 Coeff-Com: 0.421D-01 0.309D+00 0.700D+00 Coeff: -0.672D-04 0.116D-02 0.929D-03-0.406D-02-0.190D-01-0.307D-01 Coeff: 0.421D-01 0.309D+00 0.700D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=5.88D-07 DE=-2.38D-10 OVMax= 2.26D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.70354832 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0034 KE= 1.398965565599D+03 PE=-6.906624931192D+03 EE= 2.301257822974D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 11087.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53816966D+02 Leave Link 801 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 00:46:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 00:46:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41092 LenP2D= 88760. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 00:46:31 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 00:46:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 00:50:28 2018, MaxMem= 3087007744 cpu: 2840.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.85909686D+00-7.07507731D-01 2.20760291D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000615700 0.019391881 -0.008217401 2 6 0.002600731 -0.005644417 -0.000299542 3 6 0.000821037 -0.001575966 0.002741693 4 6 0.003996519 -0.001895134 0.002034484 5 6 0.000313491 0.000473121 0.002962415 6 6 0.000624034 -0.000554164 0.001032605 7 6 0.000111417 -0.000232259 0.001796637 8 8 -0.018051831 -0.009643814 -0.007653776 9 14 -0.015512839 0.008842308 0.005981217 10 1 -0.003515644 0.005284321 -0.001055199 11 6 0.003689195 -0.005189776 0.003477635 12 6 0.004686632 -0.005182183 0.002394401 13 6 0.001956687 -0.000382324 0.000219938 14 6 0.000413815 -0.000586980 -0.000662427 15 6 0.000705755 0.000290637 -0.000595104 16 6 -0.000054036 -0.000017961 -0.001048538 17 6 -0.000136153 -0.000118457 -0.000710513 18 6 0.000031144 -0.000131169 -0.000894129 19 1 0.000059759 -0.000080706 0.000029752 20 1 0.000098656 0.000071697 0.000047716 21 1 0.000007416 -0.000033323 -0.000092869 22 1 0.000020236 -0.000008522 -0.000063738 23 1 0.000046171 -0.000034406 -0.000046344 24 1 0.000290025 -0.000247580 0.000306051 25 1 0.000725304 -0.000531227 -0.000042175 26 6 0.001339344 -0.000449770 0.000534680 27 6 0.002720990 -0.000920138 -0.001339262 28 1 -0.000029241 0.000021724 0.000126103 29 1 0.000052014 -0.000211420 0.000212612 30 1 0.000236255 0.000333478 0.000356728 31 1 0.000185390 0.000104744 -0.000294450 32 1 -0.000146946 0.000162028 0.000220247 33 1 0.000092382 -0.000211614 -0.000148495 34 1 0.000546601 -0.000500212 -0.000035576 35 1 0.000534123 -0.001064768 -0.000194886 36 1 -0.000020291 0.000114048 0.000284247 37 1 0.000049440 0.000049546 0.000025763 38 1 0.000159481 -0.000391045 -0.000167263 39 8 0.010639526 0.000377900 -0.000070304 40 1 -0.001046896 0.000231896 -0.000403857 41 1 0.001376005 0.000090006 -0.000749073 ------------------------------------------------------------------- Cartesian Forces: Max 0.019391881 RMS 0.003666797 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 00:50:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 300 Point Number: 14 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925213 -0.243081 -1.207435 2 6 1.804710 -0.391643 0.584006 3 6 2.872473 -0.796208 1.375031 4 6 0.579929 -0.072474 1.173689 5 6 2.717461 -0.895353 2.746863 6 6 0.427069 -0.172886 2.547376 7 6 1.495471 -0.585381 3.331574 8 8 -0.738306 0.127660 -1.750743 9 14 -2.270294 0.560125 -1.575901 10 1 0.216785 0.412552 -1.672144 11 6 1.774455 -1.883614 -2.021706 12 6 3.659584 0.061569 -1.718145 13 6 -2.711234 1.040413 0.189033 14 6 -3.364691 0.163344 1.060007 15 6 -2.331482 2.288018 0.693757 16 6 -3.617528 0.512346 2.382307 17 6 -2.576743 2.644565 2.013814 18 6 -3.220911 1.753425 2.862613 19 1 -3.683485 -0.805889 0.693838 20 1 -1.828718 2.999557 0.045029 21 1 -4.126840 -0.183818 3.037334 22 1 -2.269166 3.616592 2.378761 23 1 -3.417714 2.027686 3.891665 24 1 3.630302 0.816938 -2.505235 25 1 4.266468 0.460009 -0.905767 26 6 2.963322 -1.929495 -2.988834 27 6 4.149979 -1.279745 -2.270908 28 1 1.379169 -0.663969 4.405041 29 1 3.825610 -1.040402 0.920014 30 1 -0.251122 0.246561 0.563828 31 1 3.183058 -2.952911 -3.294662 32 1 2.730200 -1.359606 -3.892228 33 1 4.462096 -1.923673 -1.443680 34 1 1.830271 -2.689062 -1.287367 35 1 0.806564 -1.936315 -2.516664 36 1 3.547794 -1.215194 3.363529 37 1 -0.526294 0.074347 2.998331 38 1 5.008263 -1.154485 -2.932604 39 8 -3.319892 -0.667616 -1.935867 40 1 -2.967001 -1.395261 -2.454132 41 1 -2.586838 1.717602 -2.440064 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11599 NET REACTION COORDINATE UP TO THIS POINT = 1.62889 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. Point Number 15 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 00:50:29 2018, MaxMem= 3087007744 cpu: 2.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924964 -0.239451 -1.209009 2 6 0 1.805849 -0.394187 0.583836 3 6 0 2.872934 -0.797033 1.376278 4 6 0 0.581772 -0.073363 1.174586 5 6 0 2.717607 -0.895142 2.748275 6 6 0 0.427423 -0.173174 2.547897 7 6 0 1.495523 -0.585501 3.332491 8 8 0 -0.744340 0.124139 -1.753470 9 14 0 -2.273521 0.561989 -1.574752 10 1 0 0.197662 0.436965 -1.676160 11 6 0 1.776204 -1.885829 -2.020150 12 6 0 3.661849 0.059211 -1.717018 13 6 0 -2.710421 1.040308 0.189199 14 6 0 -3.364467 0.163082 1.059700 15 6 0 -2.331133 2.288155 0.693501 16 6 0 -3.617548 0.512321 2.381810 17 6 0 -2.576783 2.644527 2.013484 18 6 0 -3.220898 1.753361 2.862184 19 1 0 -3.683104 -0.806310 0.693881 20 1 0 -1.828184 2.999956 0.045216 21 1 0 -4.126793 -0.183963 3.036752 22 1 0 -2.269084 3.616515 2.378408 23 1 0 -3.417471 2.027477 3.891319 24 1 0 3.632459 0.815445 -2.503358 25 1 0 4.270656 0.456800 -0.905667 26 6 0 2.963992 -1.929699 -2.988574 27 6 0 4.151283 -1.280349 -2.271525 28 1 0 1.378997 -0.663826 4.405934 29 1 0 3.826072 -1.041677 0.921507 30 1 0 -0.249289 0.248227 0.565868 31 1 0 3.184198 -2.952413 -3.296465 32 1 0 2.729298 -1.358604 -3.890871 33 1 0 4.462859 -1.925080 -1.444671 34 1 0 1.833837 -2.691713 -1.286645 35 1 0 0.809610 -1.942461 -2.517238 36 1 0 3.547808 -1.214480 3.365331 37 1 0 -0.525985 0.074687 2.998406 38 1 0 5.009390 -1.156520 -2.933678 39 8 0 -3.316380 -0.667443 -1.935806 40 1 0 -2.971361 -1.395093 -2.457914 41 1 0 -2.579718 1.718505 -2.443788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803449 0.000000 3 C 2.809494 1.388856 0.000000 4 C 2.741036 1.396524 2.411183 0.000000 5 C 4.088803 2.401469 1.384243 2.777338 0.000000 6 C 4.044919 2.409655 2.782520 1.385557 2.409633 7 C 4.574866 2.772726 2.401828 2.398704 1.389488 8 O 2.748421 3.497874 4.871196 3.220418 5.769724 9 Si 4.289913 4.713283 6.086174 4.014378 6.761890 10 H 1.912940 2.895628 4.242311 2.921426 5.263103 11 C 1.841369 3.001103 3.731489 3.862388 4.960400 12 C 1.834133 2.990692 3.305151 4.226799 4.662749 13 C 5.007949 4.755018 5.996568 3.612448 6.305419 14 C 5.769502 5.221988 6.318799 3.954985 6.400215 15 C 5.303083 4.931693 6.088257 3.780638 6.312309 16 C 6.646697 5.785127 6.697153 4.408480 6.499956 17 C 6.242397 5.521335 6.476865 4.250546 6.410908 18 C 6.857536 5.922078 6.771057 4.543699 6.503336 19 H 5.949180 5.505503 6.591463 4.354016 6.722910 20 H 5.113996 5.001651 6.187840 4.065545 6.568298 21 H 7.392789 6.423179 7.220056 5.064630 6.887293 22 H 6.732612 5.992603 6.850110 4.815783 6.734904 23 H 7.726184 6.639802 7.339788 5.271443 6.891113 24 H 2.388239 3.785563 4.269489 4.860447 5.598456 25 H 2.465574 3.003011 2.955164 4.268067 4.194163 26 C 2.665215 4.057242 4.510339 5.143234 5.834591 27 C 2.677482 3.799926 3.895413 5.106262 5.234712 28 H 5.657364 3.855301 3.380594 3.380211 2.143180 29 H 2.965954 2.148155 1.084039 3.395168 2.141786 30 H 2.848753 2.153278 3.390812 1.079175 3.856509 31 H 3.647370 4.847794 5.155296 5.920461 6.402261 32 H 3.015268 4.669675 5.298948 5.650006 6.655313 33 H 3.055781 3.676708 3.429009 5.035097 4.656981 34 H 2.455182 2.962787 3.429386 3.805401 4.504363 35 H 2.419860 3.606426 4.552887 4.144274 5.697627 36 H 4.950646 3.382900 2.141506 3.859907 1.082575 37 H 4.879363 3.389313 3.865728 2.139010 3.394705 38 H 3.650915 4.818375 4.823836 6.136356 6.132306 39 O 5.308775 5.714936 7.020990 5.022256 7.642084 40 H 5.183557 5.751155 7.015304 5.250407 7.727788 41 H 5.064625 5.732641 7.117039 5.128201 7.864498 6 7 8 9 10 6 C 0.000000 7 C 1.387962 0.000000 8 O 4.468017 5.602462 0.000000 9 Si 4.983152 6.293128 1.600639 0.000000 10 H 4.274075 5.274132 0.995593 2.476421 0.000000 11 C 5.061566 5.515469 3.234847 4.752943 2.829398 12 C 5.357707 5.532285 4.406819 5.958326 3.484962 13 C 4.108777 5.496681 2.911838 1.879147 3.507212 14 C 4.087326 5.417145 3.844542 2.879171 4.499856 15 C 4.136007 5.464930 3.631603 2.850954 3.928995 16 C 4.106004 5.315308 5.050400 4.178907 5.570335 17 C 4.153347 5.362512 4.888777 4.159852 5.117065 18 C 4.137699 5.285460 5.485614 4.690767 5.832325 19 H 4.553534 5.816287 3.935936 3.000977 4.714146 20 H 4.628167 5.891410 3.560943 2.960795 3.692711 21 H 4.580391 5.644389 5.872149 5.025638 6.426353 22 H 4.654204 5.721842 5.620849 4.995761 5.712608 23 H 4.629347 5.592625 6.529315 5.773579 6.826107 24 H 6.063399 6.370737 4.494064 5.983908 3.553215 25 H 5.205229 5.172015 5.097021 6.579133 4.145278 26 C 6.338145 6.627152 4.415367 5.969836 3.869898 27 C 6.190299 6.240263 5.119385 6.719956 4.351407 28 H 2.144420 1.082586 6.562599 7.114220 6.292787 29 H 3.866557 3.384140 5.422481 6.782927 4.701023 30 H 2.136342 3.375452 2.374826 2.962806 2.293921 31 H 7.034241 7.238575 5.222971 6.715804 4.799237 32 H 6.939857 7.368640 4.339721 5.837918 3.812899 33 H 5.940919 5.781076 5.604425 7.182009 4.881060 34 H 4.798411 5.087927 3.846290 5.247854 3.552100 35 H 5.378851 6.044101 2.696097 4.082431 2.596837 36 H 3.389590 2.146757 6.812970 7.838886 6.274343 37 H 1.083227 2.152662 4.757147 4.919871 4.744100 38 H 7.211730 7.206816 6.011522 7.605311 5.222382 39 O 5.862077 7.135550 2.697264 1.652095 3.692645 40 H 6.172760 7.357804 2.786383 2.257682 3.743032 41 H 6.126848 7.435149 2.527282 1.478685 3.153639 11 12 13 14 15 11 C 0.000000 12 C 2.725936 0.000000 13 C 5.794247 6.723246 0.000000 14 C 6.333247 7.555798 1.398239 0.000000 15 C 6.454166 6.833347 1.398321 2.391195 0.000000 16 C 7.363486 8.366321 2.430883 1.390681 2.767461 17 C 7.466112 7.714988 2.432980 2.772673 1.389137 18 C 7.877304 8.438687 2.813162 2.408017 2.404345 19 H 6.191556 7.778811 2.147280 1.084008 3.376912 20 H 6.413131 6.472551 2.153902 3.381892 1.086228 21 H 7.957009 9.128002 3.407860 2.147165 3.850531 22 H 8.123266 8.037592 3.409436 3.855522 2.146463 23 H 8.788270 9.243608 3.896166 3.390700 3.387347 24 H 3.313013 1.091368 6.894386 7.878956 6.924826 25 H 3.598926 1.089501 7.090461 7.889490 7.035255 26 C 1.533170 2.461630 7.149695 7.798567 7.706252 27 C 2.463899 1.530178 7.650071 8.346680 7.971657 28 H 6.553291 6.574553 6.116229 5.863576 6.021745 29 H 3.683463 2.863694 6.899034 7.292078 7.003638 30 H 3.917180 4.532582 2.612746 3.155227 2.917477 31 H 2.179227 3.434048 7.927055 8.459758 8.590824 32 H 2.164706 2.757805 7.210568 7.997353 7.741013 33 H 2.747877 2.157128 7.932150 8.479347 8.275352 34 H 1.091238 3.330831 6.062703 6.377896 6.787270 35 H 1.088397 3.575236 5.349049 5.886486 6.170188 36 H 5.709001 5.240760 7.371384 7.415737 7.346364 37 H 5.859147 6.306618 3.687252 3.438514 3.670230 38 H 3.438010 2.184978 8.612426 9.370694 8.882876 39 O 5.236983 7.019371 2.792713 3.108881 4.076705 40 H 4.792894 6.831062 3.606449 3.867305 4.889542 41 H 5.669634 6.499124 2.722069 3.912748 3.198262 16 17 18 19 20 16 C 0.000000 17 C 2.401074 0.000000 18 C 1.388622 1.389011 0.000000 19 H 2.142939 3.856627 3.386309 0.000000 20 H 3.853547 2.135605 3.380674 4.283591 0.000000 21 H 1.083093 3.383779 2.145773 2.464391 4.936622 22 H 3.384433 1.082871 2.147401 4.939480 2.453227 23 H 2.148103 2.147969 1.083005 4.280715 4.273646 24 H 8.747534 7.893168 8.754269 8.146772 6.409832 25 H 8.546013 7.758545 8.485349 8.210743 6.675903 26 C 8.838617 8.754674 9.276269 7.681560 7.514675 27 C 9.231572 8.890041 9.481952 8.390231 7.709886 28 H 5.517776 5.684823 5.420792 6.278894 6.536450 29 H 7.743053 7.468405 7.825487 7.516312 7.005234 30 H 3.835696 3.640752 4.045857 3.594374 3.214965 31 H 9.513724 9.628614 10.054776 8.227300 8.468856 32 H 9.117529 8.890499 9.523283 7.902144 7.433739 33 H 9.266922 9.077263 9.545682 8.495985 8.127298 34 H 7.310334 7.669412 7.907073 6.157424 6.897779 35 H 7.044597 7.282552 7.670872 5.637961 6.160489 36 H 7.435823 7.364105 7.407874 7.719413 7.595125 37 H 3.182683 3.432189 3.177901 4.006793 4.355945 38 H 10.269542 9.822036 10.478409 9.425565 8.538298 39 O 4.486018 5.207018 5.374953 2.658763 4.425946 40 H 5.242015 6.038843 6.186960 3.284365 5.185458 41 H 5.081178 4.552450 5.344686 4.175777 2.898631 21 22 23 24 25 21 H 0.000000 22 H 4.281137 0.000000 23 H 2.474649 2.476435 0.000000 24 H 9.586326 8.155111 9.594917 0.000000 25 H 9.298946 7.971019 9.197032 1.757424 0.000000 26 C 9.467386 9.324702 10.184068 2.866723 3.426550 27 C 9.894768 9.317847 10.305746 2.171469 2.213030 28 H 5.693738 5.978350 5.523952 7.416513 6.150659 29 H 8.273935 7.808472 8.408829 3.900781 2.404507 30 H 4.618127 4.325533 4.925620 4.980949 4.758026 31 H 10.061042 10.251502 10.956532 3.876431 4.303375 32 H 9.817216 9.436074 10.479065 2.732652 3.818759 33 H 9.843616 9.520728 10.305101 3.053009 2.449657 34 H 7.778797 8.370203 8.755472 4.124996 3.999545 35 H 7.635915 8.021715 8.642813 3.946482 4.509152 36 H 7.750447 7.625533 7.700783 6.210416 4.642963 37 H 3.610289 3.995915 3.601579 6.936195 6.196416 38 H 10.957269 10.196877 11.301788 2.443309 2.694690 39 O 5.061310 6.169406 6.420919 7.127934 7.738748 40 H 5.743972 6.999959 7.226739 6.964121 7.634513 41 H 6.004094 5.191581 6.397724 6.277756 7.133396 26 27 28 29 30 26 C 0.000000 27 C 1.531494 0.000000 28 H 7.667686 7.256318 0.000000 29 H 4.101281 3.218413 4.274597 0.000000 30 H 5.263325 5.454574 4.269575 4.289394 0.000000 31 H 1.090519 2.186677 8.235493 4.674848 6.078696 32 H 1.093330 2.156489 8.434632 4.945942 5.596106 33 H 2.151804 1.093822 6.732797 2.604745 5.565058 34 H 2.180477 2.886606 6.060088 3.401111 4.051476 35 H 2.205376 3.415486 7.063245 4.662127 3.927585 36 H 6.420630 5.669451 2.467755 2.465677 4.939073 37 H 7.213975 7.175315 2.481027 4.949766 2.454368 38 H 2.187344 1.090929 8.203195 4.034338 6.470999 39 O 6.491893 7.500290 7.890770 7.701877 4.062496 40 H 5.982961 7.126006 8.159214 7.599374 4.387874 41 H 6.658747 7.370833 8.262301 7.744545 4.080520 31 32 33 34 35 31 H 0.000000 32 H 1.760818 0.000000 33 H 2.473768 3.051233 0.000000 34 H 2.435327 3.059579 2.743074 0.000000 35 H 2.695528 2.431657 3.807484 1.767705 0.000000 36 H 6.894356 7.303643 4.947564 5.173083 6.529342 37 H 7.909122 7.753279 6.973419 5.619910 6.022876 38 H 2.586150 2.481104 1.762533 3.892772 4.292934 39 O 7.023532 6.391416 7.895532 5.571697 4.357468 40 H 6.404633 5.878113 7.521647 5.113025 3.820847 41 H 7.467749 6.304626 7.991986 6.345744 4.989550 36 37 38 39 40 36 H 0.000000 37 H 4.288633 0.000000 38 H 6.466614 8.206453 0.000000 39 O 8.690131 5.716949 8.399606 0.000000 40 H 8.743132 6.157235 7.998478 0.959744 0.000000 41 H 8.938391 6.044621 8.130211 2.548227 3.138164 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3999481 0.1943070 0.1455155 Leave Link 202 at Wed Feb 28 00:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.4478924073 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028263513 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.4450660560 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3432 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 383.090 Ang**2 GePol: Cavity volume = 481.491 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145578038 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.4305082522 Hartrees. Leave Link 301 at Wed Feb 28 00:50:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41088 LenP2D= 88751. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.62D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 00:50:33 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 00:50:33 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 0.000045 -0.000030 Rot= 1.000000 -0.000006 0.000006 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17116211171 Leave Link 401 at Wed Feb 28 00:50:40 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35335872. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3226. Iteration 1 A*A^-1 deviation from orthogonality is 6.78D-15 for 3102 2815. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2072. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-14 for 1620 1578. E= -1403.70460625796 DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70460625796 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.59D-03 OVMax= 4.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.07D-05 CP: 1.00D+00 E= -1403.70478095655 Delta-E= -0.000174698590 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70478095655 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.523D-01 0.948D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.523D-01 0.948D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.18D-03 DE=-1.75D-04 OVMax= 1.58D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.06D+00 E= -1403.70478726505 Delta-E= -0.000006308495 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70478726505 IErMin= 3 ErrMin= 7.80D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.508D+00 0.554D+00 Coeff: -0.629D-01 0.508D+00 0.554D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=5.29D-04 DE=-6.31D-06 OVMax= 5.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.57D-06 CP: 1.00D+00 1.10D+00 6.73D-01 E= -1403.70479789989 Delta-E= -0.000010634839 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70479789989 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.868D-01 0.165D+00 0.769D+00 Coeff: -0.212D-01 0.868D-01 0.165D+00 0.769D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.13D-04 DE=-1.06D-05 OVMax= 2.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.12D+00 6.92D-01 1.11D+00 E= -1403.70479818088 Delta-E= -0.000000280993 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70479818088 IErMin= 5 ErrMin= 5.79D-06 ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04-0.381D-01-0.112D-01 0.308D+00 0.741D+00 Coeff: -0.269D-04-0.381D-01-0.112D-01 0.308D+00 0.741D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=4.67D-05 DE=-2.81D-07 OVMax= 6.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.12D+00 7.11D-01 1.20D+00 9.65D-01 E= -1403.70479823951 Delta-E= -0.000000058630 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70479823951 IErMin= 6 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.233D-01-0.181D-01 0.693D-01 0.318D+00 0.652D+00 Coeff: 0.172D-02-0.233D-01-0.181D-01 0.693D-01 0.318D+00 0.652D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.21D-05 DE=-5.86D-08 OVMax= 2.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.12D+00 7.14D-01 1.22D+00 9.95D-01 CP: 9.75D-01 E= -1403.70479824566 Delta-E= -0.000000006149 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70479824566 IErMin= 7 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 6.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.545D-02-0.567D-02 0.199D-03 0.513D-01 0.245D+00 Coeff-Com: 0.714D+00 Coeff: 0.642D-03-0.545D-02-0.567D-02 0.199D-03 0.513D-01 0.245D+00 Coeff: 0.714D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=3.87D-06 DE=-6.15D-09 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.12D+00 7.14D-01 1.22D+00 1.01D+00 CP: 1.06D+00 1.04D+00 E= -1403.70479824630 Delta-E= -0.000000000639 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70479824630 IErMin= 8 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04 0.891D-03 0.115D-03-0.994D-02-0.234D-01 0.137D-01 Coeff-Com: 0.310D+00 0.709D+00 Coeff: 0.377D-04 0.891D-03 0.115D-03-0.994D-02-0.234D-01 0.137D-01 Coeff: 0.310D+00 0.709D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.42D-06 DE=-6.39D-10 OVMax= 4.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.12D+00 7.14D-01 1.23D+00 1.01D+00 CP: 1.08D+00 1.17D+00 9.90D-01 E= -1403.70479824645 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 9.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70479824645 IErMin= 9 ErrMin= 9.07D-08 ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-12 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.105D-02 0.835D-03-0.397D-02-0.171D-01-0.287D-01 Coeff-Com: 0.363D-01 0.293D+00 0.719D+00 Coeff: -0.662D-04 0.105D-02 0.835D-03-0.397D-02-0.171D-01-0.287D-01 Coeff: 0.363D-01 0.293D+00 0.719D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=6.40D-07 DE=-1.51D-10 OVMax= 2.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 1.12D+00 7.14D-01 1.23D+00 1.01D+00 CP: 1.09D+00 1.20D+00 1.08D+00 1.19D+00 E= -1403.70479824657 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1403.70479824657 IErMin=10 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 9.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.207D-03 0.276D-03 0.104D-03-0.294D-02-0.120D-01 Coeff-Com: -0.262D-01 0.512D-02 0.245D+00 0.790D+00 Coeff: -0.238D-04 0.207D-03 0.276D-03 0.104D-03-0.294D-02-0.120D-01 Coeff: -0.262D-01 0.512D-02 0.245D+00 0.790D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=3.16D-07 DE=-1.19D-10 OVMax= 7.94D-07 Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1403.70479825 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0034 KE= 1.398973929946D+03 PE=-6.906108289553D+03 EE= 2.300999053108D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 01:07:33 2018, MaxMem= 3087007744 cpu: 12078.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 01:07:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52753113D+02 Leave Link 801 at Wed Feb 28 01:07:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 01:07:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 01:07:34 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 01:07:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 01:07:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41088 LenP2D= 88751. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 01:07:54 2018, MaxMem= 3087007744 cpu: 234.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 01:07:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 01:11:51 2018, MaxMem= 3087007744 cpu: 2844.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.78572918D+00-6.79752922D-01 2.19069645D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000939612 0.018199237 -0.007934090 2 6 0.002190890 -0.004910434 -0.000396534 3 6 0.001021186 -0.001808685 0.002436022 4 6 0.003641785 -0.001791379 0.001709541 5 6 0.000310981 0.000400998 0.002858603 6 6 0.000820415 -0.000624169 0.001099681 7 6 0.000100915 -0.000250911 0.001988284 8 8 -0.015670345 -0.010081995 -0.007388989 9 14 -0.015816436 0.009114324 0.005086339 10 1 -0.002728918 0.004426059 -0.000963405 11 6 0.003587146 -0.004064840 0.003013998 12 6 0.004617786 -0.004567248 0.002253247 13 6 0.001401363 -0.000089972 0.000450309 14 6 0.000491029 -0.000516181 -0.000599065 15 6 0.000718150 0.000266298 -0.000483604 16 6 -0.000029264 -0.000087408 -0.001004183 17 6 -0.000045657 -0.000055535 -0.000667779 18 6 0.000018065 -0.000135831 -0.000895637 19 1 0.000062050 -0.000053283 -0.000021000 20 1 0.000065235 0.000050599 0.000005834 21 1 0.000002292 -0.000017385 -0.000085539 22 1 0.000004603 -0.000010010 -0.000047069 23 1 0.000027244 -0.000029343 -0.000059074 24 1 0.000428865 -0.000219508 0.000275967 25 1 0.000604864 -0.000520571 0.000070723 26 6 0.001400503 -0.000451416 0.000534305 27 6 0.002656684 -0.001571256 -0.001227836 28 1 -0.000022912 0.000028458 0.000152638 29 1 0.000110939 -0.000198936 0.000267043 30 1 0.000325843 0.000199948 0.000230070 31 1 0.000165166 0.000068886 -0.000277648 32 1 -0.000139508 0.000155117 0.000216839 33 1 0.000164150 -0.000262099 -0.000176818 34 1 0.000593806 -0.000260845 0.000260105 35 1 0.000401448 -0.000881816 0.000023368 36 1 0.000013611 0.000126012 0.000279728 37 1 0.000049786 0.000063114 -0.000008163 38 1 0.000179387 -0.000257773 -0.000158522 39 8 0.008855048 0.000313870 0.000301648 40 1 -0.000490084 0.000052366 -0.000693718 41 1 0.000851501 0.000253546 -0.000425619 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199237 RMS 0.003429104 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 01:11:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 300 Point Number: 15 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924964 -0.239451 -1.209009 2 6 1.805849 -0.394187 0.583836 3 6 2.872934 -0.797033 1.376278 4 6 0.581772 -0.073363 1.174586 5 6 2.717607 -0.895142 2.748275 6 6 0.427423 -0.173174 2.547897 7 6 1.495523 -0.585501 3.332491 8 8 -0.744340 0.124139 -1.753470 9 14 -2.273521 0.561989 -1.574752 10 1 0.197662 0.436965 -1.676160 11 6 1.776204 -1.885829 -2.020150 12 6 3.661849 0.059211 -1.717018 13 6 -2.710421 1.040308 0.189199 14 6 -3.364467 0.163082 1.059700 15 6 -2.331133 2.288155 0.693501 16 6 -3.617548 0.512321 2.381810 17 6 -2.576783 2.644527 2.013484 18 6 -3.220898 1.753361 2.862184 19 1 -3.683104 -0.806310 0.693881 20 1 -1.828184 2.999956 0.045216 21 1 -4.126793 -0.183963 3.036752 22 1 -2.269084 3.616515 2.378408 23 1 -3.417471 2.027477 3.891319 24 1 3.632459 0.815445 -2.503358 25 1 4.270656 0.456800 -0.905667 26 6 2.963992 -1.929699 -2.988574 27 6 4.151283 -1.280349 -2.271525 28 1 1.378997 -0.663826 4.405934 29 1 3.826072 -1.041677 0.921507 30 1 -0.249289 0.248227 0.565868 31 1 3.184198 -2.952413 -3.296465 32 1 2.729298 -1.358604 -3.890871 33 1 4.462859 -1.925080 -1.444671 34 1 1.833837 -2.691713 -1.286645 35 1 0.809610 -1.942461 -2.517238 36 1 3.547808 -1.214480 3.365331 37 1 -0.525985 0.074687 2.998406 38 1 5.009390 -1.156520 -2.933678 39 8 -3.316380 -0.667443 -1.935806 40 1 -2.971361 -1.395093 -2.457914 41 1 -2.579718 1.718505 -2.443788 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11632 NET REACTION COORDINATE UP TO THIS POINT = 1.74521 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. Point Number 16 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 01:11:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924709 -0.235748 -1.210653 2 6 0 1.806953 -0.396633 0.583615 3 6 0 2.873513 -0.798043 1.377512 4 6 0 0.583643 -0.074305 1.175422 5 6 0 2.717777 -0.894953 2.749762 6 6 0 0.427897 -0.173520 2.548485 7 6 0 1.495583 -0.585641 3.333591 8 8 0 -0.750163 0.120093 -1.756379 9 14 0 -2.277125 0.564099 -1.573680 10 1 0 0.180337 0.460611 -1.681243 11 6 0 1.778082 -1.887707 -2.018609 12 6 0 3.664299 0.056910 -1.715844 13 6 0 -2.709790 1.040327 0.189482 14 6 0 -3.364191 0.162824 1.059396 15 6 0 -2.330745 2.288303 0.693272 16 6 0 -3.617555 0.512261 2.381291 17 6 0 -2.576781 2.644515 2.013147 18 6 0 -3.220889 1.753288 2.861704 19 1 0 -3.682689 -0.806612 0.693648 20 1 0 -1.827813 3.000274 0.045180 21 1 0 -4.126788 -0.184049 3.036196 22 1 0 -2.269072 3.616457 2.378137 23 1 0 -3.417340 2.027295 3.890889 24 1 0 3.635595 0.814017 -2.501495 25 1 0 4.274396 0.453423 -0.904934 26 6 0 2.964746 -1.929947 -2.988295 27 6 0 4.152705 -1.281301 -2.272138 28 1 0 1.378853 -0.663621 4.407019 29 1 0 3.826879 -1.042953 0.923345 30 1 0 -0.247102 0.249261 0.567222 31 1 0 3.185215 -2.952035 -3.298232 32 1 0 2.728450 -1.357617 -3.889470 33 1 0 4.464101 -1.926904 -1.445874 34 1 0 1.837851 -2.692879 -1.284515 35 1 0 0.812122 -1.947960 -2.516605 36 1 0 3.547963 -1.213641 3.367167 37 1 0 -0.525638 0.075098 2.998315 38 1 0 5.010575 -1.158023 -2.934717 39 8 0 -3.313120 -0.667403 -1.935682 40 1 0 -2.973762 -1.394117 -2.462427 41 1 0 -2.575280 1.720415 -2.445773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805311 0.000000 3 C 2.813361 1.388867 0.000000 4 C 2.741874 1.396645 2.410008 0.000000 5 C 4.092480 2.402106 1.384455 2.776065 0.000000 6 C 4.046657 2.410869 2.782489 1.385425 2.409259 7 C 4.577851 2.773994 2.402093 2.398081 1.389348 8 O 2.753067 3.504486 4.878040 3.226807 5.776005 9 Si 4.292663 4.717693 6.090487 4.018596 6.765355 10 H 1.936286 2.917247 4.265371 2.934165 5.282988 11 C 1.844793 2.999284 3.731082 3.862245 4.960438 12 C 1.834950 2.990477 3.305320 4.226947 4.663002 13 C 5.006728 4.756171 5.997023 3.614026 6.305460 14 C 5.769267 5.223035 6.319289 3.956651 6.400513 15 C 5.301382 4.933706 6.089172 3.782597 6.312673 16 C 6.646673 5.786451 6.697643 4.410016 6.500189 17 C 6.241171 5.523520 6.477727 4.252299 6.411145 18 C 6.856933 5.923769 6.771546 4.545119 6.503342 19 H 5.949383 5.506030 6.591777 4.355453 6.723197 20 H 5.111787 5.004040 6.189086 4.067629 6.568862 21 H 7.393173 6.424144 7.220279 5.065835 6.887343 22 H 6.731025 5.994930 6.850930 4.817285 6.734953 23 H 7.725579 6.641290 7.339920 5.272414 6.890672 24 H 2.386506 3.785170 4.269216 4.860375 5.598095 25 H 2.467681 3.004438 2.956045 4.269430 4.194995 26 C 2.666833 4.055870 4.511075 5.142917 5.835881 27 C 2.680280 3.800068 3.897411 5.106927 5.237152 28 H 5.660324 3.856549 3.380827 3.379775 2.143066 29 H 2.970484 2.147847 1.084047 3.394172 2.141918 30 H 2.848304 2.153275 3.389934 1.079231 3.855284 31 H 3.650353 4.847517 5.157463 5.921409 6.405335 32 H 3.013412 4.667027 5.298610 5.648027 6.655342 33 H 3.060041 3.677090 3.431590 5.035997 4.660251 34 H 2.459775 2.960339 3.427738 3.805424 4.503576 35 H 2.423847 3.606615 4.553657 4.146547 5.698682 36 H 4.954560 3.383309 2.141572 3.858630 1.082571 37 H 4.880188 3.390323 3.865696 2.139104 3.394483 38 H 3.653157 4.818876 4.826172 6.137215 6.135098 39 O 5.305360 5.712733 7.019170 5.021503 7.640477 40 H 5.186885 5.755743 7.020759 5.256517 7.733673 41 H 5.059841 5.732631 7.116845 5.129607 7.864489 6 7 8 9 10 6 C 0.000000 7 C 1.387872 0.000000 8 O 4.472794 5.607961 0.000000 9 Si 4.985325 6.295755 1.600667 0.000000 10 H 4.284157 5.288958 0.993694 2.461991 0.000000 11 C 5.061599 5.515544 3.239143 4.759624 2.860280 12 C 5.358349 5.532901 4.415100 5.964727 3.507444 13 C 4.108941 5.496758 2.910901 1.876894 3.491205 14 C 4.087841 5.417524 3.842338 2.876774 4.490374 15 C 4.136724 5.465493 3.633203 2.848654 3.909515 16 C 4.106571 5.315679 5.049361 4.176270 5.561549 17 C 4.154033 5.362987 4.890661 4.157313 5.100946 18 C 4.138155 5.285675 5.486211 4.688016 5.820457 19 H 4.553915 5.816582 3.932064 2.999206 4.708390 20 H 4.629009 5.892146 3.564041 2.959314 3.669208 21 H 4.580734 5.644534 5.870509 5.023140 6.420369 22 H 4.654738 5.722163 5.623689 4.993378 5.695396 23 H 4.629415 5.592390 6.530153 5.770836 6.815162 24 H 6.063567 6.370786 4.502399 5.990289 3.568826 25 H 5.207179 5.173640 5.107079 6.586494 4.167017 26 C 6.338499 6.628110 4.418238 5.974832 3.895650 27 C 6.191912 6.242470 5.125234 6.725776 4.377571 28 H 2.144451 1.082569 6.567678 7.116336 6.306130 29 H 3.866533 3.384282 5.429817 6.787976 4.726717 30 H 2.135361 3.374434 2.380941 2.967083 2.298471 31 H 7.036125 7.241254 5.225177 6.721193 4.825982 32 H 6.938436 7.368074 4.339867 5.840518 3.830809 33 H 5.943081 5.783976 5.610273 7.187876 4.909813 34 H 4.798649 5.087681 3.851400 5.255906 3.584584 35 H 5.380651 6.045480 2.701022 4.091820 2.626442 36 H 3.389234 2.146573 6.819344 7.842447 6.295274 37 H 1.083230 2.152747 4.760206 4.920363 4.748188 38 H 7.213576 7.209332 6.017321 7.611090 5.246177 39 O 5.860621 7.134111 2.687201 1.649524 3.679864 40 H 6.178218 7.363593 2.781318 2.260483 3.741471 41 H 6.127697 7.435783 2.523361 1.478685 3.124906 11 12 13 14 15 11 C 0.000000 12 C 2.725989 0.000000 13 C 5.795692 6.725057 0.000000 14 C 6.334174 7.557305 1.398215 0.000000 15 C 6.455681 6.835460 1.398186 2.391593 0.000000 16 C 7.364228 8.367751 2.430415 1.390577 2.767600 17 C 7.467324 7.717005 2.432461 2.772805 1.389061 18 C 7.878071 8.440229 2.812527 2.407992 2.404307 19 H 6.192344 7.780075 2.147533 1.083982 3.377314 20 H 6.415143 6.475175 2.154089 3.382339 1.086217 21 H 7.957448 9.129128 3.407456 2.147000 3.850660 22 H 8.124448 8.039649 3.408943 3.855639 2.146292 23 H 8.788732 9.244863 3.895529 3.390638 3.387266 24 H 3.314038 1.091458 6.896121 7.880419 6.926562 25 H 3.598992 1.089503 7.093734 7.892468 7.039101 26 C 1.533052 2.460915 7.149906 7.798650 7.706478 27 C 2.463907 1.529317 7.651364 8.347954 7.973133 28 H 6.553355 6.575096 6.116213 5.863963 6.022200 29 H 3.683242 2.863817 6.899758 7.292730 7.004751 30 H 3.918485 4.533040 2.614059 3.156889 2.918072 31 H 2.179508 3.433252 7.928063 8.460850 8.591802 32 H 2.164328 2.757054 7.208497 7.995204 7.738844 33 H 2.746682 2.155942 7.933698 8.480891 8.277309 34 H 1.091223 3.329158 6.065520 6.380455 6.789772 35 H 1.088444 3.577099 5.353189 5.889379 6.174694 36 H 5.709065 5.240691 7.371399 7.416086 7.346600 37 H 5.859117 6.307076 3.686697 3.438675 3.670138 38 H 3.438125 2.184987 8.613791 9.371995 8.884506 39 O 5.236063 7.018357 2.792252 3.108437 4.075863 40 H 4.797981 6.835694 3.609546 3.870367 4.892047 41 H 5.670342 6.498645 2.724919 3.915953 3.199359 16 17 18 19 20 16 C 0.000000 17 C 2.401093 0.000000 18 C 1.388629 1.388960 0.000000 19 H 2.142849 3.856733 3.386268 0.000000 20 H 3.853674 2.135512 3.380598 4.284094 0.000000 21 H 1.083082 3.383773 2.145781 2.464211 4.936737 22 H 3.384443 1.082855 2.147368 4.939571 2.452974 23 H 2.148093 2.147886 1.083002 4.280629 4.273496 24 H 8.748762 7.894703 8.755427 8.148169 6.412027 25 H 8.549013 7.762391 8.488610 8.213304 6.680279 26 C 8.838751 8.754921 9.276356 7.681601 7.515163 27 C 9.232995 8.891663 9.483404 8.391342 7.711578 28 H 5.518186 5.685194 5.420984 6.279234 6.537008 29 H 7.743636 7.469401 7.826061 7.516797 7.006740 30 H 3.836661 3.640789 4.046004 3.596402 3.215470 31 H 9.515041 9.629783 10.055995 8.228369 8.469878 32 H 9.115408 8.888387 9.521067 7.900081 7.431838 33 H 9.268758 9.079467 9.547676 8.497224 8.129484 34 H 7.312490 7.671462 7.908880 6.160154 6.900519 35 H 7.047277 7.286573 7.674023 5.640189 6.165794 36 H 7.436083 7.364186 7.407801 7.719826 7.595502 37 H 3.183046 3.432149 3.177949 4.006978 4.355838 38 H 10.271047 9.823880 10.480039 9.426631 8.540185 39 O 4.485592 5.206174 5.374306 2.658823 4.425134 40 H 5.245031 6.041432 6.189798 3.287636 5.187674 41 H 5.083947 4.553672 5.346700 4.179496 2.898550 21 22 23 24 25 21 H 0.000000 22 H 4.281121 0.000000 23 H 2.474643 2.476363 0.000000 24 H 9.587322 8.156566 9.595755 0.000000 25 H 9.301546 7.974981 9.199989 1.757015 0.000000 26 C 9.467445 9.324916 10.184005 2.866417 3.425788 27 C 9.896078 9.319459 10.307050 2.170338 2.212085 28 H 5.693964 5.978528 5.523666 7.416459 6.152138 29 H 8.274218 7.809427 8.409010 3.900571 2.404582 30 H 4.619042 4.325019 4.925299 4.981095 4.759503 31 H 10.062411 10.252586 10.957688 3.875665 4.302480 32 H 9.815110 9.433957 10.476753 2.732285 3.818019 33 H 9.845297 9.523001 10.306981 3.051787 2.448379 34 H 7.780725 8.371951 8.756819 4.124469 3.997505 35 H 7.637919 8.025896 8.645634 3.949778 4.511260 36 H 7.750574 7.625348 7.700221 6.209691 4.643022 37 H 3.610661 3.995674 3.601347 6.936121 6.198291 38 H 10.958641 10.198791 11.303313 2.442784 2.694204 39 O 5.061151 6.168512 6.420373 7.127369 7.738804 40 H 5.747050 7.002393 7.229623 6.968571 7.640352 41 H 6.007174 5.192191 6.399729 6.276912 7.134249 26 27 28 29 30 26 C 0.000000 27 C 1.531296 0.000000 28 H 7.668723 7.258576 0.000000 29 H 4.102555 3.220882 4.274659 0.000000 30 H 5.263708 5.455537 4.268621 4.288819 0.000000 31 H 1.090565 2.186380 8.238367 4.677397 6.080365 32 H 1.093395 2.156407 8.434144 4.946589 5.594468 33 H 2.151078 1.093838 6.735800 2.607800 5.566300 34 H 2.180556 2.885567 6.059879 3.398990 4.053659 35 H 2.203772 3.415215 7.064509 4.662731 3.931886 36 H 6.422237 5.672041 2.467560 2.465602 4.937843 37 H 7.214048 7.176656 2.481378 4.949742 2.453187 38 H 2.187270 1.090940 8.205786 4.037204 6.472032 39 O 6.489501 7.498574 7.889518 7.700303 4.062668 40 H 5.985777 7.129899 8.165058 7.604965 4.394785 41 H 6.656678 7.369276 8.263145 7.744340 4.082015 31 32 33 34 35 31 H 0.000000 32 H 1.760785 0.000000 33 H 2.473393 3.050858 0.000000 34 H 2.436721 3.059719 2.740428 0.000000 35 H 2.692708 2.430139 3.805767 1.767787 0.000000 36 H 6.897909 7.304184 4.951103 5.172115 6.530148 37 H 7.910782 7.751345 6.975409 5.620535 6.024676 38 H 2.585065 2.481832 1.762516 3.891674 4.292532 39 O 7.021712 6.387038 7.893759 5.573067 4.358316 40 H 6.407704 5.878180 7.525892 5.121120 3.826564 41 H 7.466042 6.299849 7.990971 6.348339 4.993645 36 37 38 39 40 36 H 0.000000 37 H 4.288487 0.000000 38 H 6.469626 8.207990 0.000000 39 O 8.688673 5.715391 8.397778 0.000000 40 H 8.749264 6.162111 8.001777 0.959551 0.000000 41 H 8.938292 6.045345 8.128325 2.550741 3.139965 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3997401 0.1942452 0.1454612 Leave Link 202 at Wed Feb 28 01:11:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1802.1291104237 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028258160 Hartrees. Nuclear repulsion after empirical dispersion term = 1802.1262846077 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3431 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 383.131 Ang**2 GePol: Cavity volume = 481.553 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145604674 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1802.1117241403 Hartrees. Leave Link 301 at Wed Feb 28 01:11:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41084 LenP2D= 88741. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.64D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 01:11:56 2018, MaxMem= 3087007744 cpu: 31.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 01:11:56 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 0.000061 -0.000016 Rot= 1.000000 -0.000007 0.000008 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17225891171 Leave Link 401 at Wed Feb 28 01:12:05 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35315283. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1875 95. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 9.49D-15 for 1594 1578. E= -1403.70574878382 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70574878382 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=2.58D-03 OVMax= 4.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 E= -1403.70590410884 Delta-E= -0.000155325023 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70590410884 IErMin= 2 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01 0.989D+00 Coeff: 0.111D-01 0.989D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.11D-03 DE=-1.55D-04 OVMax= 1.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.72D-06 CP: 1.00D+00 1.06D+00 E= -1403.70590954800 Delta-E= -0.000005439164 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70590954800 IErMin= 3 ErrMin= 5.88D-05 ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.514D+00 0.548D+00 Coeff: -0.625D-01 0.514D+00 0.548D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=4.19D-04 DE=-5.44D-06 OVMax= 5.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 1.10D+00 6.75D-01 E= -1403.70591714318 Delta-E= -0.000007595177 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70591714318 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.804D-01 0.169D+00 0.771D+00 Coeff: -0.200D-01 0.804D-01 0.169D+00 0.771D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=9.37D-05 DE=-7.60D-06 OVMax= 2.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.12D+00 6.95D-01 1.11D+00 E= -1403.70591738931 Delta-E= -0.000000246129 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70591738931 IErMin= 5 ErrMin= 6.51D-06 ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.423D-01-0.871D-02 0.321D+00 0.729D+00 Coeff: 0.473D-03-0.423D-01-0.871D-02 0.321D+00 0.729D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=4.20D-05 DE=-2.46D-07 OVMax= 6.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.12D+00 7.15D-01 1.20D+00 9.52D-01 E= -1403.70591744265 Delta-E= -0.000000053337 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70591744265 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.245D-01-0.164D-01 0.818D-01 0.322D+00 0.635D+00 Coeff: 0.172D-02-0.245D-01-0.164D-01 0.818D-01 0.322D+00 0.635D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=8.59D-06 DE=-5.33D-08 OVMax= 2.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.12D+00 7.19D-01 1.22D+00 9.82D-01 CP: 9.82D-01 E= -1403.70591744816 Delta-E= -0.000000005514 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70591744816 IErMin= 7 ErrMin= 7.67D-07 ErrMax= 7.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 5.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.540D-02-0.516D-02 0.229D-02 0.520D-01 0.237D+00 Coeff-Com: 0.719D+00 Coeff: 0.599D-03-0.540D-02-0.516D-02 0.229D-02 0.520D-01 0.237D+00 Coeff: 0.719D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=3.34D-06 DE=-5.51D-09 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.12D+00 7.19D-01 1.22D+00 9.99D-01 CP: 1.06D+00 1.04D+00 E= -1403.70591744859 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70591744859 IErMin= 8 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04 0.104D-02 0.102D-03-0.109D-01-0.226D-01 0.130D-01 Coeff-Com: 0.308D+00 0.711D+00 Coeff: 0.205D-04 0.104D-02 0.102D-03-0.109D-01-0.226D-01 0.130D-01 Coeff: 0.308D+00 0.711D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.30D-06 DE=-4.27D-10 OVMax= 3.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.12D+00 7.19D-01 1.22D+00 1.00D+00 CP: 1.09D+00 1.17D+00 1.00D+00 E= -1403.70591744867 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70591744867 IErMin= 9 ErrMin= 7.31D-08 ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-12 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.104D-02 0.729D-03-0.461D-02-0.160D-01-0.259D-01 Coeff-Com: 0.374D-01 0.291D+00 0.717D+00 Coeff: -0.620D-04 0.104D-02 0.729D-03-0.461D-02-0.160D-01-0.259D-01 Coeff: 0.374D-01 0.291D+00 0.717D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=5.22D-07 DE=-8.46D-11 OVMax= 2.20D-06 Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1403.70591745 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0034 KE= 1.398975573542D+03 PE=-6.905485199975D+03 EE= 2.300691984845D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 01:27:34 2018, MaxMem= 3087007744 cpu: 11082.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53155203D+02 Leave Link 801 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 01:27:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41084 LenP2D= 88741. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 01:27:55 2018, MaxMem= 3087007744 cpu: 236.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 01:27:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 01:31:52 2018, MaxMem= 3087007744 cpu: 2834.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.72092118D+00-6.51537719D-01 2.16371561D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001191646 0.017090480 -0.007657151 2 6 0.001969671 -0.004251744 -0.000434831 3 6 0.001096812 -0.001946109 0.002179600 4 6 0.003345562 -0.001733249 0.001431885 5 6 0.000330362 0.000313973 0.002686243 6 6 0.000938698 -0.000659419 0.001082289 7 6 0.000122044 -0.000257425 0.002102807 8 8 -0.012673804 -0.009801174 -0.007022278 9 14 -0.015703474 0.009191812 0.004290930 10 1 -0.003073803 0.003179068 -0.000942424 11 6 0.003443254 -0.003008820 0.002753333 12 6 0.004486296 -0.004053391 0.002129111 13 6 0.000945717 0.000138350 0.000598759 14 6 0.000520184 -0.000465895 -0.000520591 15 6 0.000703858 0.000280430 -0.000376928 16 6 -0.000006426 -0.000140665 -0.000927678 17 6 0.000036377 0.000002850 -0.000595695 18 6 0.000006040 -0.000138802 -0.000896600 19 1 0.000063247 -0.000038399 -0.000051615 20 1 0.000042677 0.000042809 -0.000019514 21 1 -0.000003246 -0.000010588 -0.000078770 22 1 -0.000002738 -0.000005238 -0.000033526 23 1 0.000009709 -0.000024502 -0.000068407 24 1 0.000533349 -0.000205398 0.000276611 25 1 0.000522613 -0.000518624 0.000151122 26 6 0.001384356 -0.000498466 0.000500595 27 6 0.002624592 -0.001973992 -0.001075267 28 1 -0.000018204 0.000036871 0.000172538 29 1 0.000143397 -0.000189275 0.000292348 30 1 0.000332283 0.000114090 0.000146149 31 1 0.000134996 0.000050277 -0.000256731 32 1 -0.000117847 0.000142001 0.000212352 33 1 0.000219775 -0.000304034 -0.000194860 34 1 0.000625019 -0.000062000 0.000405943 35 1 0.000336522 -0.000771149 0.000179137 36 1 0.000029837 0.000134947 0.000271457 37 1 0.000055643 0.000063984 -0.000023378 38 1 0.000174303 -0.000194704 -0.000151776 39 8 0.007338725 -0.000145849 0.000325938 40 1 -0.000196407 0.000244548 -0.000681529 41 1 0.000471673 0.000372419 -0.000179597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017090480 RMS 0.003171852 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 01:31:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 300 Point Number: 16 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924709 -0.235748 -1.210653 2 6 1.806953 -0.396633 0.583615 3 6 2.873513 -0.798043 1.377512 4 6 0.583643 -0.074305 1.175422 5 6 2.717777 -0.894953 2.749762 6 6 0.427897 -0.173520 2.548485 7 6 1.495583 -0.585641 3.333591 8 8 -0.750163 0.120093 -1.756379 9 14 -2.277125 0.564099 -1.573680 10 1 0.180337 0.460611 -1.681243 11 6 1.778082 -1.887707 -2.018609 12 6 3.664299 0.056910 -1.715844 13 6 -2.709790 1.040327 0.189482 14 6 -3.364191 0.162824 1.059396 15 6 -2.330745 2.288303 0.693272 16 6 -3.617555 0.512261 2.381291 17 6 -2.576781 2.644515 2.013147 18 6 -3.220889 1.753288 2.861704 19 1 -3.682689 -0.806612 0.693648 20 1 -1.827813 3.000274 0.045180 21 1 -4.126788 -0.184049 3.036196 22 1 -2.269072 3.616457 2.378137 23 1 -3.417340 2.027295 3.890889 24 1 3.635595 0.814017 -2.501495 25 1 4.274396 0.453423 -0.904934 26 6 2.964746 -1.929947 -2.988295 27 6 4.152705 -1.281301 -2.272138 28 1 1.378853 -0.663621 4.407019 29 1 3.826879 -1.042953 0.923345 30 1 -0.247102 0.249261 0.567222 31 1 3.185215 -2.952035 -3.298232 32 1 2.728450 -1.357617 -3.889470 33 1 4.464101 -1.926904 -1.445874 34 1 1.837851 -2.692879 -1.284515 35 1 0.812122 -1.947960 -2.516605 36 1 3.547963 -1.213641 3.367167 37 1 -0.525638 0.075098 2.998315 38 1 5.010575 -1.158023 -2.934717 39 8 -3.313120 -0.667403 -1.935682 40 1 -2.973762 -1.394117 -2.462427 41 1 -2.575280 1.720415 -2.445773 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11638 NET REACTION COORDINATE UP TO THIS POINT = 1.86159 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. Point Number 17 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 01:31:53 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924443 -0.231975 -1.212375 2 6 0 1.808075 -0.398968 0.583350 3 6 0 2.874165 -0.799212 1.378733 4 6 0 0.585535 -0.075318 1.176191 5 6 0 2.717976 -0.894791 2.751289 6 6 0 0.428471 -0.173915 2.549106 7 6 0 1.495667 -0.585788 3.334847 8 8 0 -0.755546 0.115776 -1.759435 9 14 0 -2.281052 0.566419 -1.572679 10 1 0 0.161837 0.481179 -1.687580 11 6 0 1.780075 -1.889203 -2.017013 12 6 0 3.666910 0.054630 -1.714610 13 6 0 -2.709342 1.040456 0.189861 14 6 0 -3.363888 0.162554 1.059114 15 6 0 -2.330343 2.288478 0.693077 16 6 0 -3.617555 0.512163 2.380772 17 6 0 -2.576742 2.644532 2.012820 18 6 0 -3.220891 1.753204 2.861177 19 1 0 -3.682241 -0.806850 0.693232 20 1 0 -1.827580 3.000562 0.044993 21 1 0 -4.126823 -0.184110 3.035665 22 1 0 -2.269109 3.616431 2.377938 23 1 0 -3.417329 2.027136 3.890380 24 1 0 3.639631 0.812638 -2.499533 25 1 0 4.277877 0.449769 -0.903662 26 6 0 2.965543 -1.930256 -2.988008 27 6 0 4.154246 -1.282544 -2.272727 28 1 0 1.378743 -0.663323 4.408278 29 1 0 3.827926 -1.044251 0.925426 30 1 0 -0.244783 0.249816 0.568135 31 1 0 3.186038 -2.951772 -3.299961 32 1 0 2.727708 -1.356659 -3.888040 33 1 0 4.465782 -1.929145 -1.447282 34 1 0 1.842333 -2.692814 -1.281405 35 1 0 0.814303 -1.953105 -2.514974 36 1 0 3.548220 -1.212682 3.369038 37 1 0 -0.525231 0.075529 2.998132 38 1 0 5.011769 -1.159294 -2.935791 39 8 0 -3.310165 -0.667554 -1.935535 40 1 0 -2.974276 -1.391983 -2.467221 41 1 0 -2.572951 1.723198 -2.446299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807224 0.000000 3 C 2.817369 1.389020 0.000000 4 C 2.742711 1.396715 2.408915 0.000000 5 C 4.096297 2.402856 1.384717 2.774847 0.000000 6 C 4.048462 2.412084 2.782478 1.385383 2.408811 7 C 4.581076 2.775470 2.402538 2.397648 1.389267 8 O 2.757271 3.510805 4.884680 3.233097 5.782148 9 Si 4.295746 4.722435 6.095247 4.023112 6.769203 10 H 1.959895 2.939707 4.289335 2.947947 5.303838 11 C 1.847888 2.997244 3.730443 3.861820 4.960364 12 C 1.835912 2.990258 3.305490 4.227113 4.663275 13 C 5.005727 4.757502 5.997778 3.615800 6.305702 14 C 5.769034 5.224065 6.319845 3.958311 6.400820 15 C 5.299682 4.935676 6.090225 3.784610 6.313078 16 C 6.646668 5.787775 6.698225 4.411589 6.500443 17 C 6.239939 5.525658 6.478720 4.254119 6.411410 18 C 6.856327 5.925440 6.772162 4.546598 6.503391 19 H 5.949515 5.506542 6.592149 4.356868 6.723549 20 H 5.109593 5.006457 6.190601 4.069861 6.569619 21 H 7.393643 6.425187 7.220637 5.067129 6.887468 22 H 6.729521 5.997283 6.851976 4.818941 6.735097 23 H 7.725038 6.642836 7.340266 5.273524 6.890367 24 H 2.385344 3.785071 4.269069 4.860753 5.597847 25 H 2.469561 3.005243 2.956297 4.270234 4.195212 26 C 2.668505 4.054525 4.511767 5.142547 5.837209 27 C 2.683293 3.800316 3.899408 5.107654 5.239653 28 H 5.663531 3.858015 3.381256 3.379544 2.143066 29 H 2.975438 2.147837 1.084063 3.393349 2.141986 30 H 2.847434 2.152993 3.389006 1.079292 3.854118 31 H 3.653346 4.847236 5.159551 5.922208 6.408423 32 H 3.011533 4.664357 5.298216 5.645987 6.655382 33 H 3.064959 3.678086 3.434582 5.037420 4.663980 34 H 2.463176 2.956385 3.424433 3.804025 4.501362 35 H 2.427234 3.605903 4.553620 4.147664 5.698906 36 H 4.958607 3.383828 2.141640 3.857419 1.082577 37 H 4.880966 3.391259 3.865684 2.139165 3.394237 38 H 3.655361 4.819348 4.828471 6.137992 6.137942 39 O 5.302246 5.710805 7.017666 5.020962 7.639139 40 H 5.188228 5.758728 7.024742 5.261208 7.738332 41 H 5.056859 5.733737 7.117899 5.131581 7.865284 6 7 8 9 10 6 C 0.000000 7 C 1.387780 0.000000 8 O 4.477650 5.613542 0.000000 9 Si 4.987858 6.298809 1.601601 0.000000 10 H 4.295317 5.304931 0.990088 2.447075 0.000000 11 C 5.061471 5.515630 3.242786 4.766577 2.888932 12 C 5.359011 5.533665 4.423105 5.971626 3.531035 13 C 4.109332 5.497063 2.910688 1.874751 3.475808 14 C 4.088432 5.417956 3.840554 2.874365 4.480690 15 C 4.137545 5.466142 3.635303 2.846325 3.891634 16 C 4.107234 5.316088 5.048716 4.173603 5.553040 17 C 4.154822 5.363510 4.892982 4.154731 5.086538 18 C 4.138722 5.285941 5.487181 4.685172 5.809655 19 H 4.554430 5.817021 3.928404 2.997257 4.701513 20 H 4.630081 5.893133 3.567521 2.957626 3.647859 21 H 4.581217 5.644754 5.869278 5.020658 6.414379 22 H 4.655422 5.722574 5.627017 4.991001 5.680470 23 H 4.629667 5.592273 6.531370 5.768001 6.805442 24 H 6.064124 6.371198 4.511202 5.997847 3.586668 25 H 5.208505 5.174750 5.116566 6.593992 4.190143 26 C 6.338857 6.629225 4.420649 5.980242 3.920064 27 C 6.193588 6.244870 5.130772 6.732145 4.403685 28 H 2.144541 1.082560 6.572889 7.118863 6.320619 29 H 3.866538 3.384513 5.437128 6.793703 4.753414 30 H 2.134728 3.373736 2.386719 2.971483 2.303719 31 H 7.037916 7.244026 5.226773 6.726830 4.850847 32 H 6.937018 7.367650 4.339594 5.843526 3.847514 33 H 5.945741 5.787482 5.616174 7.194674 4.938760 34 H 4.797570 5.086208 3.855602 5.264004 3.614316 35 H 5.381384 6.046008 2.704724 4.100870 2.652552 36 H 3.388829 2.146425 6.825572 7.846412 6.317130 37 H 1.083233 2.152846 4.763309 4.920995 4.753158 38 H 7.215379 7.211989 6.022586 7.617177 5.269822 39 O 5.859444 7.132996 2.677815 1.647249 3.665497 40 H 6.182711 7.368469 2.774358 2.261881 3.735209 41 H 6.128755 7.436848 2.521616 1.478700 3.097956 11 12 13 14 15 11 C 0.000000 12 C 2.725817 0.000000 13 C 5.797245 6.727217 0.000000 14 C 6.335030 7.558922 1.398121 0.000000 15 C 6.457022 6.837695 1.398007 2.392018 0.000000 16 C 7.364881 8.369284 2.429823 1.390451 2.767766 17 C 7.468344 7.719101 2.431835 2.772970 1.388960 18 C 7.878675 8.441847 2.811694 2.407913 2.404216 19 H 6.193045 7.781380 2.147663 1.083957 3.377674 20 H 6.416918 6.477973 2.154183 3.382746 1.086208 21 H 7.957910 9.130410 3.406966 2.146858 3.850812 22 H 8.125484 8.041872 3.408391 3.855788 2.146152 23 H 8.789084 9.246250 3.894692 3.390514 3.387121 24 H 3.315226 1.091524 6.898855 7.882630 6.929029 25 H 3.598521 1.089519 7.096896 7.895033 7.042655 26 C 1.532923 2.460331 7.150406 7.798765 7.706783 27 C 2.463760 1.528733 7.653071 8.349359 7.974840 28 H 6.553488 6.575783 6.116400 5.864428 6.022721 29 H 3.683149 2.864133 6.900937 7.293589 7.006093 30 H 3.918985 4.533251 2.615770 3.158716 2.919128 31 H 2.179849 3.432642 7.929202 8.461801 8.592731 32 H 2.163875 2.756380 7.206729 7.993114 7.736764 33 H 2.745762 2.155232 7.936068 8.482980 8.279903 34 H 1.091231 3.326439 6.067922 6.382467 6.791396 35 H 1.088469 3.578959 5.356642 5.891298 6.178301 36 H 5.709077 5.240576 7.371627 7.416486 7.346863 37 H 5.858864 6.307489 3.686165 3.438798 3.669993 38 H 3.438134 2.184843 8.615344 9.373269 8.886080 39 O 5.235418 7.017829 2.792060 3.108036 4.075264 40 H 4.801434 6.838455 3.612068 3.873425 4.893661 41 H 5.672968 6.500411 2.726550 3.917794 3.199074 16 17 18 19 20 16 C 0.000000 17 C 2.401183 0.000000 18 C 1.388638 1.388921 0.000000 19 H 2.142841 3.856874 3.386253 0.000000 20 H 3.853831 2.135497 3.380549 4.284433 0.000000 21 H 1.083067 3.383811 2.145774 2.464234 4.936879 22 H 3.384494 1.082838 2.147329 4.939695 2.452932 23 H 2.148058 2.147788 1.082998 4.280585 4.273390 24 H 8.750681 7.896864 8.757205 8.150233 6.414984 25 H 8.551564 7.765865 8.491436 8.215391 6.684541 26 C 8.838913 8.755221 9.276466 7.681575 7.515723 27 C 9.234550 8.893483 9.485008 8.392480 7.713563 28 H 5.518655 5.685595 5.421233 6.279788 6.537799 29 H 7.744395 7.470563 7.826794 7.517505 7.008596 30 H 3.837977 3.641402 4.046657 3.598376 3.216447 31 H 9.516220 9.630882 10.057095 8.229188 8.470853 32 H 9.113334 8.886330 9.518876 7.897961 7.429991 33 H 9.271155 9.082289 9.550260 8.498919 8.132361 34 H 7.313945 7.672510 7.909760 6.162546 6.902327 35 H 7.048917 7.289607 7.676100 5.641400 6.170234 36 H 7.436404 7.364278 7.407785 7.720377 7.596047 37 H 3.183434 3.432100 3.178040 4.007227 4.355797 38 H 10.272529 9.825647 10.481612 9.427610 8.542023 39 O 4.485167 5.205510 5.373685 2.658620 4.424435 40 H 5.248105 6.043364 6.192322 3.291209 5.188505 41 H 5.085117 4.553307 5.346964 4.181904 2.897200 21 22 23 24 25 21 H 0.000000 22 H 4.281100 0.000000 23 H 2.474576 2.476236 0.000000 24 H 9.589043 8.158688 9.597222 0.000000 25 H 9.303714 7.978701 9.202561 1.756654 0.000000 26 C 9.467593 9.325272 10.184018 2.866439 3.425089 27 C 9.897559 9.321380 10.308570 2.169346 2.211455 28 H 5.694293 5.978746 5.523505 7.416733 6.153102 29 H 8.274720 7.810607 8.409405 3.900492 2.404187 30 H 4.620306 4.325203 4.925568 4.981569 4.760318 31 H 10.063699 10.253705 10.958786 3.875206 4.301726 32 H 9.813111 9.431982 10.474510 2.732290 3.817423 33 H 9.847580 9.525990 10.309521 3.050760 2.447461 34 H 7.782128 8.372653 8.757244 4.123386 3.993794 35 H 7.638957 8.029181 8.647403 3.953739 4.512923 36 H 7.750832 7.625217 7.699812 6.208897 4.642425 37 H 3.611133 3.995465 3.601265 6.936406 6.199509 38 H 10.960070 10.200709 11.304850 2.441639 2.693924 39 O 5.060976 6.167850 6.419823 7.128024 7.738963 40 H 5.750571 7.004073 7.232272 6.971741 7.643984 41 H 6.008683 5.191330 6.399910 6.279182 7.136889 26 27 28 29 30 26 C 0.000000 27 C 1.531069 0.000000 28 H 7.669947 7.261038 0.000000 29 H 4.104105 3.223578 4.274793 0.000000 30 H 5.263560 5.456197 4.268062 4.288266 0.000000 31 H 1.090609 2.186083 8.241375 4.680231 6.081354 32 H 1.093452 2.156325 8.433819 4.947478 5.592313 33 H 2.150478 1.093850 6.739413 2.611444 5.567693 34 H 2.180731 2.883838 6.058567 3.395651 4.054124 35 H 2.202752 3.415194 7.064952 4.663078 3.934474 36 H 6.423897 5.674650 2.467477 2.465328 4.936682 37 H 7.214052 7.178010 2.481841 4.949747 2.452328 38 H 2.187270 1.090959 8.208545 4.040263 6.472591 39 O 6.487420 7.497288 7.888589 7.699308 4.062819 40 H 5.986853 7.132015 8.170202 7.609266 4.399889 41 H 6.657033 7.370196 8.264175 7.745872 4.083875 31 32 33 34 35 31 H 0.000000 32 H 1.760764 0.000000 33 H 2.473041 3.050564 0.000000 34 H 2.438683 3.060024 2.737369 0.000000 35 H 2.690477 2.429440 3.804450 1.767968 0.000000 36 H 6.901533 7.304735 4.955015 5.169861 6.530247 37 H 7.912272 7.749331 6.977868 5.619922 6.025284 38 H 2.584355 2.482472 1.762508 3.890245 4.292545 39 O 7.019968 6.383028 7.892740 5.574746 4.358855 40 H 6.409046 5.876444 7.528830 5.128162 3.830205 41 H 7.466594 6.297707 7.992584 6.352391 4.999341 36 37 38 39 40 36 H 0.000000 37 H 4.288364 0.000000 38 H 6.472688 8.209422 0.000000 39 O 8.687526 5.713939 8.396243 0.000000 40 H 8.754258 6.166157 8.003163 0.959327 0.000000 41 H 8.939030 6.045643 8.128735 2.553441 3.140996 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3995202 0.1941754 0.1454006 Leave Link 202 at Wed Feb 28 01:31:53 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1801.7789022006 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028252082 Hartrees. Nuclear repulsion after empirical dispersion term = 1801.7760769924 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3433 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.59% GePol: Cavity surface area = 383.178 Ang**2 GePol: Cavity volume = 481.633 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145613934 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1801.7615155990 Hartrees. Leave Link 301 at Wed Feb 28 01:31:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41081 LenP2D= 88722. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.66D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 01:31:56 2018, MaxMem= 3087007744 cpu: 31.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 01:31:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 0.000060 -0.000005 Rot= 1.000000 -0.000007 0.000008 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17319513292 Leave Link 401 at Wed Feb 28 01:32:04 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35356467. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1578. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2200 91. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1648 1578. E= -1403.70676673233 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70676673233 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=2.35D-03 OVMax= 4.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.47D-05 CP: 1.00D+00 E= -1403.70691665655 Delta-E= -0.000149924218 Rises=F Damp=F DIIS: error= 8.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70691665655 IErMin= 2 ErrMin= 8.70D-05 ErrMax= 8.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01 0.985D+00 Coeff: 0.146D-01 0.985D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.09D-03 DE=-1.50D-04 OVMax= 1.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.60D-06 CP: 1.00D+00 1.06D+00 E= -1403.70692166080 Delta-E= -0.000005004255 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70692166080 IErMin= 3 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-06 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-01 0.523D+00 0.541D+00 Coeff: -0.648D-01 0.523D+00 0.541D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=4.52D-04 DE=-5.00D-06 OVMax= 5.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 1.00D+00 1.11D+00 6.85D-01 E= -1403.70692948322 Delta-E= -0.000007822415 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70692948322 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 9.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.695D-01 0.151D+00 0.799D+00 Coeff: -0.191D-01 0.695D-01 0.151D+00 0.799D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=9.66D-05 DE=-7.82D-06 OVMax= 2.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.13D+00 7.12D-01 1.11D+00 E= -1403.70692970102 Delta-E= -0.000000217808 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70692970102 IErMin= 5 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.418D-01-0.847D-02 0.338D+00 0.712D+00 Coeff: 0.333D-03-0.418D-01-0.847D-02 0.338D+00 0.712D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=4.22D-05 DE=-2.18D-07 OVMax= 6.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.13D+00 7.32D-01 1.19D+00 9.35D-01 E= -1403.70692975209 Delta-E= -0.000000051069 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70692975209 IErMin= 6 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.227D-01-0.150D-01 0.790D-01 0.305D+00 0.653D+00 Coeff: 0.160D-02-0.227D-01-0.150D-01 0.790D-01 0.305D+00 0.653D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=9.67D-06 DE=-5.11D-08 OVMax= 2.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.13D+00 7.36D-01 1.21D+00 9.63D-01 CP: 9.77D-01 E= -1403.70692975696 Delta-E= -0.000000004863 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70692975696 IErMin= 7 ErrMin= 8.37D-07 ErrMax= 8.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.502D-02-0.492D-02-0.741D-03 0.499D-01 0.258D+00 Coeff-Com: 0.702D+00 Coeff: 0.592D-03-0.502D-02-0.492D-02-0.741D-03 0.499D-01 0.258D+00 Coeff: 0.702D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=3.57D-06 DE=-4.86D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.13D+00 7.36D-01 1.21D+00 9.82D-01 CP: 1.06D+00 1.02D+00 E= -1403.70692975744 Delta-E= -0.000000000481 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70692975744 IErMin= 8 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04 0.890D-03-0.601D-04-0.115D-01-0.195D-01 0.235D-01 Coeff-Com: 0.297D+00 0.710D+00 Coeff: 0.363D-04 0.890D-03-0.601D-04-0.115D-01-0.195D-01 0.235D-01 Coeff: 0.297D+00 0.710D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.30D-06 DE=-4.81D-10 OVMax= 3.35D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.13D+00 7.36D-01 1.22D+00 9.85D-01 CP: 1.08D+00 1.14D+00 9.97D-01 E= -1403.70692975735 Delta-E= 0.000000000088 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.70692975744 IErMin= 9 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-04 0.100D-02 0.669D-03-0.465D-02-0.152D-01-0.260D-01 Coeff-Com: 0.328D-01 0.289D+00 0.722D+00 Coeff: -0.606D-04 0.100D-02 0.669D-03-0.465D-02-0.152D-01-0.260D-01 Coeff: 0.328D-01 0.289D+00 0.722D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=6.06D-07 DE= 8.82D-11 OVMax= 2.12D-06 Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1403.70692976 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0034 KE= 1.398977715646D+03 PE=-6.904796147019D+03 EE= 2.300349986016D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 01:47:31 2018, MaxMem= 3087007744 cpu: 11062.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 01:47:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53551694D+02 Leave Link 801 at Wed Feb 28 01:47:31 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 01:47:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 01:47:32 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 01:47:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 01:47:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41081 LenP2D= 88722. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Wed Feb 28 01:47:52 2018, MaxMem= 3087007744 cpu: 237.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 01:47:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 01:51:49 2018, MaxMem= 3087007744 cpu: 2845.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.65304231D+00-6.20928890D-01 2.12553800D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001223562 0.016070231 -0.007362997 2 6 0.001871625 -0.003683598 -0.000445505 3 6 0.001096367 -0.002006830 0.001970708 4 6 0.003078305 -0.001696360 0.001194030 5 6 0.000350514 0.000222214 0.002492947 6 6 0.001009721 -0.000680151 0.001018698 7 6 0.000164955 -0.000250672 0.002139868 8 8 -0.011674242 -0.009723572 -0.006759351 9 14 -0.015208882 0.009061827 0.003619323 10 1 -0.002295189 0.002581616 -0.000844244 11 6 0.003314197 -0.002080639 0.002621333 12 6 0.004350444 -0.003678838 0.002053920 13 6 0.000598229 0.000304232 0.000675451 14 6 0.000514212 -0.000433124 -0.000441276 15 6 0.000669750 0.000323587 -0.000284048 16 6 0.000011931 -0.000181900 -0.000835156 17 6 0.000107652 0.000057235 -0.000507653 18 6 -0.000006193 -0.000137716 -0.000888082 19 1 0.000064346 -0.000030545 -0.000064975 20 1 0.000027974 0.000040993 -0.000030397 21 1 -0.000006660 -0.000007847 -0.000072279 22 1 -0.000005077 -0.000001171 -0.000022689 23 1 -0.000005126 -0.000020342 -0.000074416 24 1 0.000605199 -0.000184766 0.000280213 25 1 0.000464510 -0.000521821 0.000204857 26 6 0.001322534 -0.000541438 0.000471249 27 6 0.002597801 -0.002210266 -0.000912131 28 1 -0.000012832 0.000046303 0.000181712 29 1 0.000154116 -0.000182550 0.000295901 30 1 0.000319710 0.000055385 0.000111045 31 1 0.000100504 0.000029802 -0.000234060 32 1 -0.000091229 0.000129485 0.000200291 33 1 0.000254608 -0.000329869 -0.000203208 34 1 0.000644645 0.000065179 0.000475278 35 1 0.000297989 -0.000709814 0.000268837 36 1 0.000039490 0.000136643 0.000260465 37 1 0.000061011 0.000057221 -0.000027853 38 1 0.000165241 -0.000172412 -0.000152135 39 8 0.006001537 -0.000453708 0.000356909 40 1 0.000039952 0.000304605 -0.000722192 41 1 0.000229923 0.000433387 -0.000008391 ------------------------------------------------------------------- Cartesian Forces: Max 0.016070231 RMS 0.002992350 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 01:51:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 300 Point Number: 17 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924443 -0.231975 -1.212375 2 6 1.808075 -0.398968 0.583350 3 6 2.874165 -0.799212 1.378733 4 6 0.585535 -0.075318 1.176191 5 6 2.717976 -0.894791 2.751289 6 6 0.428471 -0.173915 2.549106 7 6 1.495667 -0.585788 3.334847 8 8 -0.755546 0.115776 -1.759435 9 14 -2.281052 0.566419 -1.572679 10 1 0.161837 0.481179 -1.687580 11 6 1.780075 -1.889203 -2.017013 12 6 3.666910 0.054630 -1.714610 13 6 -2.709342 1.040456 0.189861 14 6 -3.363888 0.162554 1.059114 15 6 -2.330343 2.288478 0.693077 16 6 -3.617555 0.512163 2.380772 17 6 -2.576742 2.644532 2.012820 18 6 -3.220891 1.753204 2.861177 19 1 -3.682241 -0.806850 0.693232 20 1 -1.827580 3.000562 0.044993 21 1 -4.126823 -0.184110 3.035665 22 1 -2.269109 3.616431 2.377938 23 1 -3.417329 2.027136 3.890380 24 1 3.639631 0.812638 -2.499533 25 1 4.277877 0.449769 -0.903662 26 6 2.965543 -1.930256 -2.988008 27 6 4.154246 -1.282544 -2.272727 28 1 1.378743 -0.663323 4.408278 29 1 3.827926 -1.044251 0.925426 30 1 -0.244783 0.249816 0.568135 31 1 3.186038 -2.951772 -3.299961 32 1 2.727708 -1.356659 -3.888040 33 1 4.465782 -1.929145 -1.447282 34 1 1.842333 -2.692814 -1.281405 35 1 0.814303 -1.953105 -2.514974 36 1 3.548220 -1.212682 3.369038 37 1 -0.525231 0.075529 2.998132 38 1 5.011769 -1.159294 -2.935791 39 8 -3.310165 -0.667554 -1.935535 40 1 -2.974276 -1.391983 -2.467221 41 1 -2.572951 1.723198 -2.446299 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 1.97800 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. Point Number 18 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 01:51:50 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924163 -0.228103 -1.214168 2 6 0 1.809255 -0.401167 0.583060 3 6 0 2.874867 -0.800513 1.379942 4 6 0 0.587443 -0.076401 1.176895 5 6 0 2.718207 -0.894680 2.752835 6 6 0 0.429140 -0.174361 2.549739 7 6 0 1.495790 -0.585946 3.336222 8 8 0 -0.760967 0.111134 -1.762644 9 14 0 -2.285163 0.568892 -1.571763 10 1 0 0.145618 0.498882 -1.693901 11 6 0 1.782181 -1.890286 -2.015341 12 6 0 3.669673 0.052365 -1.713305 13 6 0 -2.709049 1.040698 0.190305 14 6 0 -3.363562 0.162285 1.058853 15 6 0 -2.329924 2.288703 0.692920 16 6 0 -3.617541 0.512035 2.380264 17 6 0 -2.576651 2.644585 2.012523 18 6 0 -3.220899 1.753118 2.860610 19 1 0 -3.681745 -0.807048 0.692701 20 1 0 -1.827422 3.000865 0.044732 21 1 0 -4.126884 -0.184161 3.035153 22 1 0 -2.269149 3.616439 2.377817 23 1 0 -3.417425 2.027000 3.889803 24 1 0 3.644491 0.811356 -2.497422 25 1 0 4.281177 0.445808 -0.901911 26 6 0 2.966375 -1.930613 -2.987707 27 6 0 4.155909 -1.284024 -2.273264 28 1 0 1.378675 -0.662933 4.409668 29 1 0 3.829116 -1.045614 0.927653 30 1 0 -0.242458 0.250030 0.568858 31 1 0 3.186642 -2.951627 -3.301621 32 1 0 2.727130 -1.355722 -3.886606 33 1 0 4.467814 -1.931720 -1.448817 34 1 0 1.847292 -2.691813 -1.277641 35 1 0 0.816338 -1.958223 -2.512672 36 1 0 3.548553 -1.211661 3.370939 37 1 0 -0.524754 0.075926 2.997901 38 1 0 5.012971 -1.160523 -2.936919 39 8 0 -3.307547 -0.667862 -1.935383 40 1 0 -2.973373 -1.388987 -2.472496 41 1 0 -2.572053 1.726636 -2.445771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.809195 0.000000 3 C 2.821507 1.389254 0.000000 4 C 2.743541 1.396760 2.407878 0.000000 5 C 4.100238 2.403679 1.385007 2.773684 0.000000 6 C 4.050306 2.413293 2.782458 1.385408 2.408305 7 C 4.584496 2.777103 2.403107 2.397378 1.389229 8 O 2.761491 3.517218 4.891446 3.239486 5.788425 9 Si 4.299012 4.727424 6.100307 4.027827 6.773323 10 H 1.980371 2.960123 4.311118 2.961018 5.322939 11 C 1.850645 2.994978 3.729546 3.861081 4.960129 12 C 1.837010 2.990006 3.305646 4.227290 4.663538 13 C 5.004903 4.759024 5.998785 3.617752 6.306136 14 C 5.768801 5.225121 6.320449 3.959968 6.401145 15 C 5.297976 4.937639 6.091396 3.786685 6.313541 16 C 6.646671 5.789128 6.698865 4.413190 6.500720 17 C 6.238685 5.527761 6.479808 4.255999 6.411705 18 C 6.855707 5.927110 6.772870 4.548132 6.503493 19 H 5.949583 5.507072 6.592534 4.358239 6.723928 20 H 5.107392 5.008897 6.192317 4.072215 6.570528 21 H 7.394175 6.426321 7.221089 5.068492 6.887656 22 H 6.728055 5.999641 6.853183 4.820726 6.735321 23 H 7.724543 6.644451 7.340788 5.274764 6.890202 24 H 2.384689 3.785191 4.269004 4.861508 5.597657 25 H 2.471270 3.005478 2.955990 4.270574 4.194872 26 C 2.670241 4.053210 4.512412 5.142113 5.838542 27 C 2.686511 3.800632 3.901380 5.108414 5.242161 28 H 5.666936 3.859644 3.381828 3.379480 2.143163 29 H 2.980700 2.147997 1.084080 3.392630 2.142006 30 H 2.846408 2.152623 3.388099 1.079352 3.853005 31 H 3.656350 4.846936 5.161543 5.922825 6.411467 32 H 3.009685 4.661714 5.297793 5.643931 6.655435 33 H 3.070429 3.679545 3.437875 5.039231 4.668026 34 H 2.465726 2.951392 3.419894 3.801624 4.498102 35 H 2.430371 3.604700 4.553052 4.148078 5.698578 36 H 4.962786 3.384424 2.141720 3.856270 1.082592 37 H 4.881717 3.392149 3.865665 2.139217 3.393955 38 H 3.657596 4.819820 4.830775 6.138736 6.140840 39 O 5.299465 5.709234 7.016497 5.020662 7.638098 40 H 5.188150 5.760707 7.027767 5.265012 7.742255 41 H 5.055077 5.735611 7.119797 5.133914 7.866616 6 7 8 9 10 6 C 0.000000 7 C 1.387696 0.000000 8 O 4.482690 5.619369 0.000000 9 Si 4.990655 6.302188 1.602857 0.000000 10 H 4.306055 5.319957 0.988419 2.434855 0.000000 11 C 5.061133 5.515664 3.246096 4.773636 2.913723 12 C 5.359664 5.534521 4.431305 5.978872 3.552283 13 C 4.109930 5.497585 2.910863 1.872743 3.463080 14 C 4.089090 5.418446 3.838875 2.872005 4.472728 15 C 4.138465 5.466877 3.637751 2.844036 3.876685 16 C 4.107979 5.316538 5.048210 4.170969 5.546202 17 C 4.155699 5.364073 4.895607 4.152177 5.074679 18 C 4.139396 5.286263 5.488338 4.682299 5.800872 19 H 4.555025 5.817556 3.924630 2.995238 4.695746 20 H 4.631327 5.894308 3.571342 2.955854 3.629828 21 H 4.581820 5.645045 5.868172 5.018236 6.409740 22 H 4.656230 5.723054 5.630737 4.988685 5.668258 23 H 4.630099 5.592282 6.532799 5.765136 6.797659 24 H 6.064977 6.371873 4.520871 6.006366 3.603525 25 H 5.209288 5.175390 5.126021 6.601566 4.211046 26 C 6.339187 6.630447 4.422962 5.985907 3.941199 27 C 6.195281 6.247389 5.136425 6.738903 4.426832 28 H 2.144681 1.082557 6.578349 7.121700 6.334334 29 H 3.866533 3.384805 5.444688 6.799862 4.777673 30 H 2.134253 3.373227 2.392499 2.976000 2.309244 31 H 7.039562 7.246819 5.228056 6.732541 4.872227 32 H 6.935626 7.367360 4.339321 5.846856 3.861569 33 H 5.948752 5.791427 5.622445 7.202144 4.964803 34 H 4.795577 5.083892 3.859372 5.272181 3.639986 35 H 5.381458 6.046020 2.707890 4.109858 2.675372 36 H 3.388378 2.146290 6.831942 7.850664 6.337075 37 H 1.083239 2.152937 4.766532 4.921777 4.758287 38 H 7.217162 7.214776 6.027802 7.623470 5.290542 39 O 5.858557 7.132221 2.668659 1.645311 3.652938 40 H 6.186700 7.372890 2.765681 2.262354 3.728052 41 H 6.129932 7.438201 2.521218 1.478704 3.075456 11 12 13 14 15 11 C 0.000000 12 C 2.725389 0.000000 13 C 5.798852 6.729683 0.000000 14 C 6.335801 7.560643 1.397988 0.000000 15 C 6.458176 6.840050 1.397811 2.392482 0.000000 16 C 7.365425 8.370907 2.429148 1.390309 2.767966 17 C 7.469147 7.721266 2.431144 2.773180 1.388841 18 C 7.879092 8.443532 2.810705 2.407786 2.404073 19 H 6.193657 7.782724 2.147720 1.083934 3.378031 20 H 6.418449 6.480926 2.154232 3.383150 1.086200 21 H 7.958354 9.131817 3.406419 2.146729 3.850996 22 H 8.126323 8.044222 3.407809 3.855981 2.146032 23 H 8.789297 9.247754 3.893696 3.390331 3.386917 24 H 3.316545 1.091577 6.902460 7.885505 6.932133 25 H 3.597505 1.089539 7.100007 7.897278 7.046020 26 C 1.532788 2.459864 7.151146 7.798908 7.707168 27 C 2.463465 1.528370 7.655139 8.350883 7.976757 28 H 6.553621 6.576558 6.116769 5.864960 6.023294 29 H 3.683019 2.864549 6.902462 7.294576 7.007606 30 H 3.918954 4.533443 2.617734 3.160551 2.920462 31 H 2.180246 3.432205 7.930408 8.462585 8.593597 32 H 2.163404 2.755782 7.205281 7.991147 7.734836 33 H 2.745048 2.154896 7.939103 8.485500 8.283010 34 H 1.091277 3.322858 6.070152 6.384205 6.792480 35 H 1.088488 3.580918 5.359848 5.892699 6.181518 36 H 5.708995 5.240417 7.372051 7.416927 7.347165 37 H 5.858373 6.307871 3.685719 3.438923 3.669872 38 H 3.438003 2.184669 8.617105 9.374556 8.887688 39 O 5.235078 7.017809 2.792119 3.107689 4.074924 40 H 4.803706 6.839878 3.614381 3.876740 4.894823 41 H 5.676861 6.503755 2.727303 3.918682 3.197801 16 17 18 19 20 16 C 0.000000 17 C 2.401344 0.000000 18 C 1.388648 1.388892 0.000000 19 H 2.142888 3.857062 3.386245 0.000000 20 H 3.854025 2.135528 3.380506 4.284691 0.000000 21 H 1.083050 3.383902 2.145769 2.464389 4.937057 22 H 3.384596 1.082819 2.147297 4.939866 2.453026 23 H 2.147993 2.147671 1.082992 4.280555 4.273300 24 H 8.753201 7.899553 8.759509 8.152904 6.418592 25 H 8.553760 7.769063 8.493925 8.217089 6.688754 26 C 8.839095 8.755563 9.276586 7.681491 7.516360 27 C 9.236215 8.895465 9.486737 8.393645 7.715804 28 H 5.519167 5.685998 5.421527 6.280482 6.538742 29 H 7.745260 7.471837 7.827638 7.518320 7.010704 30 H 3.839404 3.642323 4.047531 3.600201 3.217751 31 H 9.517230 9.631887 10.058046 8.229737 8.471781 32 H 9.111368 8.884383 9.516767 7.895871 7.428272 33 H 9.273984 9.085589 9.553298 8.500959 8.135790 34 H 7.315006 7.672913 7.910063 6.164806 6.903534 35 H 7.049984 7.292160 7.677597 5.642018 6.174329 36 H 7.436765 7.364377 7.407822 7.721003 7.596720 37 H 3.183865 3.432092 3.178209 4.007515 4.355849 38 H 10.274027 9.827420 10.483189 9.428529 8.543909 39 O 4.484759 5.205044 5.373100 2.658237 4.423933 40 H 5.251487 6.045038 6.194846 3.295287 5.188492 41 H 5.085166 4.551817 5.345969 4.183417 2.894951 21 22 23 24 25 21 H 0.000000 22 H 4.281101 0.000000 23 H 2.474468 2.476076 0.000000 24 H 9.591387 8.161346 9.599223 0.000000 25 H 9.305526 7.982248 9.204844 1.756317 0.000000 26 C 9.467801 9.325736 10.184093 2.866813 3.424416 27 C 9.899173 9.323543 10.310269 2.168505 2.211023 28 H 5.694707 5.978968 5.523456 7.417232 6.153592 29 H 8.275360 7.811949 8.409972 3.900457 2.403331 30 H 4.621676 4.325797 4.926125 4.982523 4.760752 31 H 10.064851 10.254811 10.959790 3.875100 4.301067 32 H 9.811259 9.430174 10.472387 2.732693 3.816933 33 H 9.850319 9.529526 10.312580 3.049901 2.446749 34 H 7.783270 8.372664 8.757107 4.121890 3.988688 35 H 7.639443 8.032059 8.648608 3.958441 4.514314 36 H 7.751183 7.625123 7.699545 6.208016 4.641249 37 H 3.611699 3.995328 3.601350 6.937005 6.200187 38 H 10.961563 10.202698 11.306458 2.440124 2.693897 39 O 5.060781 6.167431 6.419279 7.129853 7.739319 40 H 5.754684 7.005409 7.234984 6.974113 7.646026 41 H 6.009091 5.189423 6.398779 6.283775 7.140783 26 27 28 29 30 26 C 0.000000 27 C 1.530848 0.000000 28 H 7.671308 7.263633 0.000000 29 H 4.105800 3.226376 4.274989 0.000000 30 H 5.263171 5.456795 4.267714 4.287789 0.000000 31 H 1.090655 2.185840 8.244443 4.683206 6.081935 32 H 1.093506 2.156251 8.433649 4.948498 5.589996 33 H 2.150000 1.093850 6.743475 2.615479 5.569354 34 H 2.180848 2.881466 6.056520 3.391301 4.053523 35 H 2.202063 3.415347 7.064898 4.663210 3.936148 36 H 6.425590 5.677248 2.467475 2.464941 4.935581 37 H 7.213993 7.179363 2.482345 4.949744 2.451582 38 H 2.187275 1.090984 8.211458 4.043468 6.472995 39 O 6.485678 7.496465 7.887989 7.698807 4.063068 40 H 5.986603 7.132838 8.175063 7.612672 4.403875 41 H 6.659081 7.372876 8.265309 7.748569 4.085997 31 32 33 34 35 31 H 0.000000 32 H 1.760758 0.000000 33 H 2.472750 3.050338 0.000000 34 H 2.440872 3.060383 2.733894 0.000000 35 H 2.688426 2.429368 3.803389 1.768140 0.000000 36 H 6.905181 7.305303 4.959192 5.166667 6.529873 37 H 7.913565 7.747310 6.980665 5.618474 6.025173 38 H 2.583900 2.482957 1.762494 3.888389 4.292789 39 O 7.018310 6.379479 7.892422 5.576860 4.359440 40 H 6.408984 5.873377 7.530853 5.134574 3.832434 41 H 7.468680 6.297482 7.996075 6.357502 5.006381 36 37 38 39 40 36 H 0.000000 37 H 4.288225 0.000000 38 H 6.475817 8.210804 0.000000 39 O 8.686707 5.712657 8.395046 0.000000 40 H 8.758579 6.169842 8.003098 0.959262 0.000000 41 H 8.940332 6.045647 8.130775 2.556378 3.141477 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3992869 0.1940987 0.1453344 Leave Link 202 at Wed Feb 28 01:51:50 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1801.3945094966 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028245466 Hartrees. Nuclear repulsion after empirical dispersion term = 1801.3916849500 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3438 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 383.231 Ang**2 GePol: Cavity volume = 481.727 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145614881 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1801.3771234618 Hartrees. Leave Link 301 at Wed Feb 28 01:51:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41078 LenP2D= 88709. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.68D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 01:51:53 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 01:51:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000052 0.000052 0.000009 Rot= 1.000000 -0.000007 0.000009 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17401632179 Leave Link 401 at Wed Feb 28 01:52:01 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35459532. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 6.61D-15 for 3321 3256. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-14 for 1623 1580. E= -1403.70772563692 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70772563692 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=2.22D-03 OVMax= 3.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 1.00D+00 E= -1403.70784711165 Delta-E= -0.000121474732 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70784711165 IErMin= 2 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.102D+01 Coeff: -0.217D-01 0.102D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=9.38D-04 DE=-1.21D-04 OVMax= 1.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.74D-06 CP: 1.00D+00 1.06D+00 E= -1403.70785128855 Delta-E= -0.000004176898 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70785128855 IErMin= 3 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.524D+00 0.539D+00 Coeff: -0.628D-01 0.524D+00 0.539D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=3.28D-04 DE=-4.18D-06 OVMax= 5.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.11D+00 6.81D-01 E= -1403.70785617088 Delta-E= -0.000004882330 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70785617088 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.539D-01 0.156D+00 0.807D+00 Coeff: -0.166D-01 0.539D-01 0.156D+00 0.807D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=7.21D-05 DE=-4.88D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 1.12D+00 7.10D-01 1.12D+00 E= -1403.70785634889 Delta-E= -0.000000178018 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70785634889 IErMin= 5 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-03-0.481D-01-0.354D-02 0.360D+00 0.690D+00 Coeff: 0.981D-03-0.481D-01-0.354D-02 0.360D+00 0.690D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=3.68D-05 DE=-1.78D-07 OVMax= 6.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.12D+00 7.33D-01 1.19D+00 9.16D-01 E= -1403.70785639250 Delta-E= -0.000000043607 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70785639250 IErMin= 6 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.237D-01-0.122D-01 0.929D-01 0.297D+00 0.645D+00 Coeff: 0.157D-02-0.237D-01-0.122D-01 0.929D-01 0.297D+00 0.645D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=6.81D-06 DE=-4.36D-08 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.12D+00 7.38D-01 1.21D+00 9.45D-01 CP: 9.88D-01 E= -1403.70785639608 Delta-E= -0.000000003577 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70785639608 IErMin= 7 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.426D-02-0.407D-02-0.118D-02 0.414D-01 0.245D+00 Coeff-Com: 0.722D+00 Coeff: 0.496D-03-0.426D-02-0.407D-02-0.118D-02 0.414D-01 0.245D+00 Coeff: 0.722D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=2.87D-06 DE=-3.58D-09 OVMax= 8.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.12D+00 7.38D-01 1.21D+00 9.64D-01 CP: 1.07D+00 1.03D+00 E= -1403.70785639628 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70785639628 IErMin= 8 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-05 0.124D-02-0.113D-03-0.132D-01-0.202D-01 0.220D-01 Coeff-Com: 0.300D+00 0.710D+00 Coeff: 0.670D-05 0.124D-02-0.113D-03-0.132D-01-0.202D-01 0.220D-01 Coeff: 0.300D+00 0.710D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.09D-06 DE=-1.98D-10 OVMax= 2.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.12D+00 7.38D-01 1.21D+00 9.68D-01 CP: 1.09D+00 1.15D+00 1.01D+00 E= -1403.70785639641 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70785639641 IErMin= 9 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.100D-02 0.511D-03-0.539D-02-0.138D-01-0.225D-01 Coeff-Com: 0.371D-01 0.294D+00 0.709D+00 Coeff: -0.554D-04 0.100D-02 0.511D-03-0.539D-02-0.138D-01-0.225D-01 Coeff: 0.371D-01 0.294D+00 0.709D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=4.50D-07 DE=-1.36D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00987 SCF Done: E(RM062X) = -1403.70785640 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 KE= 1.398975570015D+03 PE=-6.904035594680D+03 EE= 2.299975044807D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 02:07:18 2018, MaxMem= 3087007744 cpu: 10938.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52788931D+02 Leave Link 801 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:07:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41078 LenP2D= 88709. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 02:07:39 2018, MaxMem= 3087007744 cpu: 237.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:07:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:11:36 2018, MaxMem= 3087007744 cpu: 2833.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.59666372D+00-5.91368701D-01 2.08866286D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001034408 0.014964200 -0.006975795 2 6 0.001800950 -0.003146524 -0.000448875 3 6 0.001063423 -0.002013059 0.001776142 4 6 0.002828210 -0.001659113 0.000998016 5 6 0.000365657 0.000124566 0.002294721 6 6 0.001057092 -0.000697918 0.000935481 7 6 0.000220233 -0.000231773 0.002104265 8 8 -0.010038386 -0.009074134 -0.006433972 9 14 -0.014498984 0.008722367 0.003029919 10 1 -0.002579152 0.001752931 -0.000841615 11 6 0.003183377 -0.001304515 0.002532339 12 6 0.004184568 -0.003347613 0.001980592 13 6 0.000315279 0.000432266 0.000702658 14 6 0.000488534 -0.000401709 -0.000362143 15 6 0.000615981 0.000373642 -0.000199128 16 6 0.000028579 -0.000212821 -0.000733441 17 6 0.000168396 0.000104427 -0.000409984 18 6 -0.000019483 -0.000130424 -0.000859249 19 1 0.000065066 -0.000025302 -0.000070600 20 1 0.000016713 0.000040866 -0.000034984 21 1 -0.000008406 -0.000006650 -0.000062917 22 1 -0.000004381 0.000002839 -0.000010551 23 1 -0.000017818 -0.000016178 -0.000076204 24 1 0.000653566 -0.000163059 0.000283329 25 1 0.000412027 -0.000522707 0.000244552 26 6 0.001244467 -0.000560579 0.000454170 27 6 0.002540708 -0.002346560 -0.000757972 28 1 -0.000005533 0.000055392 0.000182316 29 1 0.000156746 -0.000177259 0.000287571 30 1 0.000292265 0.000014049 0.000085143 31 1 0.000062374 0.000013628 -0.000204450 32 1 -0.000062875 0.000115177 0.000185106 33 1 0.000273961 -0.000343538 -0.000201480 34 1 0.000653318 0.000170490 0.000501368 35 1 0.000271170 -0.000649759 0.000329671 36 1 0.000045526 0.000131557 0.000241711 37 1 0.000065264 0.000046803 -0.000031555 38 1 0.000152929 -0.000160228 -0.000145245 39 8 0.004801199 -0.000768058 0.000297813 40 1 0.000180640 0.000424017 -0.000689173 41 1 0.000061209 0.000470262 0.000102453 ------------------------------------------------------------------- Cartesian Forces: Max 0.014964200 RMS 0.002774189 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:11:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 300 Point Number: 18 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924163 -0.228103 -1.214168 2 6 1.809255 -0.401167 0.583060 3 6 2.874867 -0.800513 1.379942 4 6 0.587443 -0.076401 1.176895 5 6 2.718207 -0.894680 2.752835 6 6 0.429140 -0.174361 2.549739 7 6 1.495790 -0.585946 3.336222 8 8 -0.760967 0.111134 -1.762644 9 14 -2.285163 0.568892 -1.571763 10 1 0.145618 0.498882 -1.693901 11 6 1.782181 -1.890286 -2.015341 12 6 3.669673 0.052365 -1.713305 13 6 -2.709049 1.040698 0.190305 14 6 -3.363562 0.162285 1.058853 15 6 -2.329924 2.288703 0.692920 16 6 -3.617541 0.512035 2.380264 17 6 -2.576651 2.644585 2.012523 18 6 -3.220899 1.753118 2.860610 19 1 -3.681745 -0.807048 0.692701 20 1 -1.827422 3.000865 0.044732 21 1 -4.126884 -0.184161 3.035153 22 1 -2.269149 3.616439 2.377817 23 1 -3.417425 2.027000 3.889803 24 1 3.644491 0.811356 -2.497422 25 1 4.281177 0.445808 -0.901911 26 6 2.966375 -1.930613 -2.987707 27 6 4.155909 -1.284024 -2.273264 28 1 1.378675 -0.662933 4.409668 29 1 3.829116 -1.045614 0.927653 30 1 -0.242458 0.250030 0.568858 31 1 3.186642 -2.951627 -3.301621 32 1 2.727130 -1.355722 -3.886606 33 1 4.467814 -1.931720 -1.448817 34 1 1.847292 -2.691813 -1.277641 35 1 0.816338 -1.958223 -2.512672 36 1 3.548553 -1.211661 3.370939 37 1 -0.524754 0.075926 2.997901 38 1 5.012971 -1.160523 -2.936919 39 8 -3.307547 -0.667862 -1.935383 40 1 -2.973373 -1.388987 -2.472496 41 1 -2.572053 1.726636 -2.445771 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 2.09442 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. Point Number 19 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:11:38 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.923958 -0.224243 -1.215989 2 6 0 1.810489 -0.403191 0.582742 3 6 0 2.875590 -0.801901 1.381118 4 6 0 0.589334 -0.077545 1.177531 5 6 0 2.718465 -0.894620 2.754364 6 6 0 0.429884 -0.174851 2.550357 7 6 0 1.495965 -0.586093 3.337661 8 8 0 -0.766196 0.106477 -1.765954 9 14 0 -2.289398 0.571436 -1.570930 10 1 0 0.128242 0.513624 -1.701048 11 6 0 1.784371 -1.890980 -2.013579 12 6 0 3.672542 0.050111 -1.711936 13 6 0 -2.708912 1.041025 0.190793 14 6 0 -3.363239 0.162008 1.058628 15 6 0 -2.329524 2.288977 0.692804 16 6 0 -3.617520 0.511876 2.379791 17 6 0 -2.576523 2.644668 2.012270 18 6 0 -3.220921 1.753028 2.860026 19 1 0 -3.681209 -0.807234 0.692116 20 1 0 -1.827349 3.001192 0.044431 21 1 0 -4.126958 -0.184214 3.034688 22 1 0 -2.269187 3.616472 2.377782 23 1 0 -3.417627 2.026886 3.889181 24 1 0 3.650048 0.810171 -2.495136 25 1 0 4.284371 0.441501 -0.899751 26 6 0 2.967207 -1.931008 -2.987392 27 6 0 4.157653 -1.285689 -2.273750 28 1 0 1.378669 -0.662427 4.411140 29 1 0 3.830391 -1.047042 0.929960 30 1 0 -0.240174 0.249973 0.569441 31 1 0 3.186973 -2.951601 -3.303168 32 1 0 2.726718 -1.354828 -3.885189 33 1 0 4.470115 -1.934587 -1.450456 34 1 0 1.852688 -2.690033 -1.273417 35 1 0 0.818268 -1.963254 -2.509778 36 1 0 3.548953 -1.210609 3.372821 37 1 0 -0.524216 0.076266 2.997630 38 1 0 5.014169 -1.161791 -2.938085 39 8 0 -3.305305 -0.668329 -1.935240 40 1 0 -2.971338 -1.385146 -2.478086 41 1 0 -2.572210 1.730541 -2.444459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.811168 0.000000 3 C 2.825642 1.389537 0.000000 4 C 2.744390 1.396796 2.406887 0.000000 5 C 4.104186 2.404551 1.385313 2.772582 0.000000 6 C 4.052167 2.414481 2.782408 1.385476 2.407756 7 C 4.588011 2.778841 2.403747 2.397241 1.389219 8 O 2.765639 3.523555 4.898144 3.245833 5.794681 9 Si 4.302494 4.732576 6.105550 4.032656 6.777623 10 H 2.001081 2.980974 4.333391 2.974611 5.342575 11 C 1.853010 2.992504 3.728380 3.860031 4.959692 12 C 1.838146 2.989694 3.305758 4.227468 4.663756 13 C 5.004340 4.760711 5.999993 3.619846 6.306745 14 C 5.768666 5.226220 6.321084 3.961610 6.401492 15 C 5.296402 4.939594 6.092661 3.788816 6.314073 16 C 6.646764 5.790510 6.699540 4.414801 6.501018 17 C 6.237518 5.529816 6.480951 4.257920 6.412032 18 C 6.855164 5.928776 6.773646 4.549707 6.503653 19 H 5.949675 5.507627 6.592903 4.359543 6.724309 20 H 5.105329 5.011333 6.194181 4.074665 6.571568 21 H 7.394825 6.427540 7.221600 5.069893 6.887893 22 H 6.726718 6.001967 6.854494 4.822604 6.735609 23 H 7.724174 6.646127 7.341457 5.276117 6.890183 24 H 2.384453 3.785440 4.268947 4.862561 5.597447 25 H 2.472807 3.005226 2.955177 4.270575 4.194024 26 C 2.671944 4.051923 4.512998 5.141613 5.839840 27 C 2.689781 3.800990 3.903305 5.109193 5.244628 28 H 5.670443 3.861386 3.382493 3.379550 2.143332 29 H 2.986065 2.148280 1.084104 3.392000 2.141976 30 H 2.845366 2.152213 3.387218 1.079410 3.851951 31 H 3.659235 4.846586 5.163400 5.923224 6.414387 32 H 3.007869 4.659130 5.297346 5.641896 6.655488 33 H 3.076227 3.681397 3.441409 5.041367 4.672293 34 H 2.467488 2.945633 3.414370 3.798460 4.494007 35 H 2.433228 3.603052 4.551965 4.147838 5.697712 36 H 4.966961 3.385074 2.141808 3.855188 1.082613 37 H 4.882462 3.392994 3.865614 2.139254 3.393637 38 H 3.659784 4.820296 4.833068 6.139466 6.143745 39 O 5.297143 5.708054 7.015664 5.020616 7.637368 40 H 5.186955 5.761838 7.029950 5.267992 7.745515 41 H 5.054289 5.738014 7.122276 5.136472 7.868320 6 7 8 9 10 6 C 0.000000 7 C 1.387623 0.000000 8 O 4.487793 5.625292 0.000000 9 Si 4.993640 6.305800 1.604483 0.000000 10 H 4.317341 5.335601 0.984886 2.421829 0.000000 11 C 5.060558 5.515585 3.249083 4.780692 2.936419 12 C 5.360278 5.535402 4.439424 5.986350 3.574496 13 C 4.110710 5.498299 2.911424 1.870876 3.450603 14 C 4.089805 5.418995 3.837444 2.869728 4.464290 15 C 4.139479 5.467693 3.640439 2.841839 3.863033 16 C 4.108790 5.317027 5.047930 4.168411 5.539312 17 C 4.156646 5.364666 4.898436 4.149706 5.064172 18 C 4.140167 5.286647 5.489672 4.679451 5.792790 19 H 4.555661 5.818157 3.921004 2.993200 4.688690 20 H 4.632711 5.895625 3.575320 2.954081 3.613727 21 H 4.582517 5.645402 5.867315 5.015910 6.404756 22 H 4.657134 5.723574 5.634678 4.986480 5.657931 23 H 4.630705 5.592425 6.534417 5.762295 6.790715 24 H 6.066031 6.372688 4.531015 6.015660 3.622379 25 H 5.209627 5.175599 5.135248 6.609221 4.233284 26 C 6.339460 6.631715 4.425104 5.991700 3.961139 27 C 6.196953 6.249956 5.142010 6.745912 4.449906 28 H 2.144863 1.082562 6.583931 7.124766 6.348662 29 H 3.866504 3.385120 5.452262 6.806301 4.802477 30 H 2.133889 3.372867 2.398199 2.980577 2.315246 31 H 7.040997 7.249534 5.228997 6.738180 4.891871 32 H 6.934266 7.367175 4.339011 5.850445 3.874746 33 H 5.952029 5.795694 5.628893 7.210110 4.990831 34 H 4.792886 5.080931 3.862850 5.280394 3.663332 35 H 5.380910 6.045527 2.710644 4.118699 2.695386 36 H 3.387896 2.146163 6.838292 7.855107 6.357547 37 H 1.083244 2.153015 4.769821 4.922682 4.763881 38 H 7.218913 7.217629 6.032827 7.629893 5.311267 39 O 5.857963 7.131791 2.660086 1.643717 3.638833 40 H 6.190182 7.376869 2.755853 2.261899 3.717057 41 H 6.131172 7.439741 2.521832 1.478702 3.053848 11 12 13 14 15 11 C 0.000000 12 C 2.724704 0.000000 13 C 5.800474 6.732403 0.000000 14 C 6.336489 7.562457 1.397838 0.000000 15 C 6.459155 6.842521 1.397618 2.392988 0.000000 16 C 7.365856 8.372601 2.428431 1.390158 2.768203 17 C 7.469736 7.723487 2.430427 2.773438 1.388710 18 C 7.879325 8.445270 2.809609 2.407620 2.403889 19 H 6.194179 7.784096 2.147730 1.083912 3.378398 20 H 6.419755 6.484018 2.154259 3.383566 1.086194 21 H 7.958760 9.133321 3.405848 2.146614 3.851216 22 H 8.126955 8.046668 3.407229 3.856221 2.145934 23 H 8.789370 9.249359 3.892592 3.390097 3.386663 24 H 3.317960 1.091604 6.906800 7.888950 6.935785 25 H 3.595981 1.089571 7.103150 7.899323 7.049327 26 C 1.532649 2.459495 7.152074 7.799072 7.707624 27 C 2.463033 1.528178 7.657499 8.352507 7.978856 28 H 6.553697 6.577357 6.117303 5.865553 6.023911 29 H 3.682778 2.865009 6.904265 7.295660 7.009267 30 H 3.918476 4.533649 2.619886 3.162368 2.922010 31 H 2.180653 3.431919 7.931600 8.463161 8.594369 32 H 2.162961 2.755261 7.204153 7.989348 7.733105 33 H 2.744491 2.154883 7.942695 8.488383 8.286565 34 H 1.091327 3.318518 6.072306 6.385801 6.793193 35 H 1.088481 3.582886 5.362815 5.893663 6.184384 36 H 5.708762 5.240176 7.372655 7.417409 7.347523 37 H 5.857631 6.308207 3.685375 3.439059 3.669802 38 H 3.437735 2.184516 8.619064 9.375879 8.889375 39 O 5.235056 7.018288 2.792417 3.107420 4.074853 40 H 4.805039 6.840182 3.616364 3.880156 4.895472 41 H 5.681625 6.508253 2.727393 3.918882 3.195804 16 17 18 19 20 16 C 0.000000 17 C 2.401572 0.000000 18 C 1.388659 1.388871 0.000000 19 H 2.142978 3.857301 3.386243 0.000000 20 H 3.854259 2.135594 3.380464 4.284903 0.000000 21 H 1.083032 3.384046 2.145767 2.464648 4.937272 22 H 3.384749 1.082801 2.147273 4.940086 2.453226 23 H 2.147899 2.147535 1.082983 4.280530 4.273215 24 H 8.756222 7.902675 8.762246 8.156095 6.422759 25 H 8.555713 7.772109 8.496202 8.218506 6.693028 26 C 8.839284 8.755933 9.276709 7.681345 7.517067 27 C 9.237964 8.897573 9.488562 8.394822 7.718261 28 H 5.519716 5.686387 5.421864 6.281280 6.539786 29 H 7.746199 7.473196 7.828572 7.519189 7.013014 30 H 3.840888 3.643466 4.048556 3.601868 3.219311 31 H 9.518025 9.632756 10.058806 8.229977 8.472636 32 H 9.109550 8.882587 9.514783 7.893865 7.426731 33 H 9.277166 9.089288 9.556715 8.503271 8.139696 34 H 7.315826 7.672854 7.909971 6.167030 6.904305 35 H 7.050558 7.294277 7.678581 5.642145 6.178106 36 H 7.437163 7.364490 7.407921 7.721667 7.597504 37 H 3.184338 3.432140 3.178472 4.007814 4.355999 38 H 10.275554 9.829229 10.484796 9.429404 8.545887 39 O 4.484401 5.204797 5.372584 2.657742 4.423667 40 H 5.255017 6.046369 6.197246 3.299708 5.187654 41 H 5.084408 4.549514 5.344052 4.184289 2.892048 21 22 23 24 25 21 H 0.000000 22 H 4.281128 0.000000 23 H 2.474323 2.475889 0.000000 24 H 9.594247 8.164434 9.601662 0.000000 25 H 9.307083 7.985724 9.206959 1.756001 0.000000 26 C 9.468046 9.326276 10.184217 2.867516 3.423735 27 C 9.900885 9.325889 10.312116 2.167788 2.210682 28 H 5.695194 5.979162 5.523522 7.417840 6.153643 29 H 8.276095 7.813411 8.410694 3.900391 2.402020 30 H 4.623099 4.326697 4.926895 4.983902 4.760958 31 H 10.065805 10.255849 10.960654 3.875343 4.300446 32 H 9.809582 9.428557 10.470424 2.733497 3.816533 33 H 9.853425 9.533512 10.316078 3.049191 2.446134 34 H 7.784282 8.372163 8.756595 4.120016 3.982363 35 H 7.639460 8.034548 8.649318 3.963720 4.515407 36 H 7.751608 7.625062 7.699431 6.206988 4.639523 37 H 3.612336 3.995271 3.601612 6.937836 6.200442 38 H 10.963114 10.204778 11.308156 2.438373 2.694059 39 O 5.060599 6.167270 6.418775 7.132768 7.739971 40 H 5.759199 7.006329 7.237625 6.975848 7.646770 41 H 6.008708 5.186768 6.396682 6.290162 7.145660 26 27 28 29 30 26 C 0.000000 27 C 1.530648 0.000000 28 H 7.672745 7.266289 0.000000 29 H 4.107570 3.229212 4.275217 0.000000 30 H 5.262606 5.457369 4.267526 4.287391 0.000000 31 H 1.090698 2.185677 8.247474 4.686225 6.082147 32 H 1.093552 2.156175 8.433607 4.949595 5.587625 33 H 2.149632 1.093853 6.747869 2.619803 5.571276 34 H 2.180822 2.878492 6.053929 3.386089 4.052139 35 H 2.201611 3.415596 7.064369 4.663060 3.937037 36 H 6.427263 5.679782 2.467538 2.464454 4.934544 37 H 7.213852 7.180686 2.482871 4.949715 2.450909 38 H 2.187277 1.091014 8.214458 4.046760 6.473325 39 O 6.484272 7.496097 7.887724 7.698763 4.063463 40 H 5.985288 7.132612 8.179628 7.615288 4.406845 41 H 6.662345 7.376845 8.266497 7.752094 4.088283 31 32 33 34 35 31 H 0.000000 32 H 1.760757 0.000000 33 H 2.472511 3.050160 0.000000 34 H 2.443077 3.060728 2.730013 0.000000 35 H 2.686458 2.429839 3.802495 1.768282 0.000000 36 H 6.908756 7.305859 4.963536 5.162707 6.529019 37 H 7.914603 7.745308 6.983720 5.616397 6.024404 38 H 2.583670 2.483284 1.762455 3.886079 4.293177 39 O 7.016711 6.376432 7.892755 5.579443 4.360136 40 H 6.407756 5.869301 7.532140 5.140543 3.833579 41 H 7.471814 6.298717 8.000972 6.363374 5.014352 36 37 38 39 40 36 H 0.000000 37 H 4.288068 0.000000 38 H 6.478948 8.212137 0.000000 39 O 8.686221 5.711574 8.394215 0.000000 40 H 8.762293 6.173135 8.001863 0.959188 0.000000 41 H 8.942021 6.045430 8.134027 2.559552 3.141327 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3990452 0.1940156 0.1452634 Leave Link 202 at Wed Feb 28 02:11:39 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1800.9948823793 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028237960 Hartrees. Nuclear repulsion after empirical dispersion term = 1800.9920585833 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3442 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 383.289 Ang**2 GePol: Cavity volume = 481.833 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145609515 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1800.9774976318 Hartrees. Leave Link 301 at Wed Feb 28 02:11:39 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41071 LenP2D= 88698. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.70D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 02:11:42 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:11:42 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000052 0.000043 0.000016 Rot= 1.000000 -0.000006 0.000009 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17475079282 Leave Link 401 at Wed Feb 28 02:11:49 2018, MaxMem= 3087007744 cpu: 87.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35542092. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 3351. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2143 1595. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3351. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1067 1002. E= -1403.70858671651 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70858671651 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=2.14D-03 OVMax= 3.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 E= -1403.70870536622 Delta-E= -0.000118649709 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70870536622 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02 0.101D+01 Coeff: -0.984D-02 0.101D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.33D-06 MaxDP=9.07D-04 DE=-1.19D-04 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 1.07D+00 E= -1403.70870920577 Delta-E= -0.000003839548 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70870920577 IErMin= 3 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 6.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.535D+00 0.530D+00 Coeff: -0.650D-01 0.535D+00 0.530D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=3.81D-04 DE=-3.84D-06 OVMax= 5.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.12D+00 6.80D-01 E= -1403.70871463307 Delta-E= -0.000005427304 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70871463307 IErMin= 4 ErrMin= 9.68D-06 ErrMax= 9.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.428D-01 0.133D+00 0.840D+00 Coeff: -0.159D-01 0.428D-01 0.133D+00 0.840D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=7.66D-05 DE=-5.43D-06 OVMax= 1.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.09D-07 CP: 1.00D+00 1.13D+00 7.15D-01 1.11D+00 E= -1403.70871479112 Delta-E= -0.000000158052 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70871479112 IErMin= 5 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03-0.455D-01-0.498D-02 0.367D+00 0.683D+00 Coeff: 0.614D-03-0.455D-01-0.498D-02 0.367D+00 0.683D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=3.74D-05 DE=-1.58D-07 OVMax= 6.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.13D+00 7.36D-01 1.19D+00 9.02D-01 E= -1403.70871483024 Delta-E= -0.000000039121 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70871483024 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.215D-01-0.121D-01 0.812D-01 0.287D+00 0.663D+00 Coeff: 0.146D-02-0.215D-01-0.121D-01 0.812D-01 0.287D+00 0.663D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=7.99D-06 DE=-3.91D-08 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.13D+00 7.41D-01 1.20D+00 9.27D-01 CP: 9.80D-01 E= -1403.70871483369 Delta-E= -0.000000003448 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70871483369 IErMin= 7 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.428D-02-0.425D-02-0.369D-02 0.480D-01 0.274D+00 Coeff-Com: 0.690D+00 Coeff: 0.524D-03-0.428D-02-0.425D-02-0.369D-02 0.480D-01 0.274D+00 Coeff: 0.690D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=3.35D-06 DE=-3.45D-09 OVMax= 8.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 1.13D+00 7.41D-01 1.21D+00 9.49D-01 CP: 1.06D+00 1.00D+00 E= -1403.70871483408 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70871483408 IErMin= 8 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04 0.105D-02-0.168D-03-0.131D-01-0.173D-01 0.291D-01 Coeff-Com: 0.281D+00 0.719D+00 Coeff: 0.218D-04 0.105D-02-0.168D-03-0.131D-01-0.173D-01 0.291D-01 Coeff: 0.281D+00 0.719D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.17D-06 DE=-3.84D-10 OVMax= 2.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.13D+00 7.41D-01 1.21D+00 9.52D-01 CP: 1.09D+00 1.11D+00 9.98D-01 E= -1403.70871483413 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.70871483413 IErMin= 9 ErrMin= 6.17D-08 ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-04 0.100D-02 0.525D-03-0.526D-02-0.141D-01-0.241D-01 Coeff-Com: 0.336D-01 0.298D+00 0.710D+00 Coeff: -0.576D-04 0.100D-02 0.525D-03-0.526D-02-0.141D-01-0.241D-01 Coeff: 0.336D-01 0.298D+00 0.710D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=5.48D-07 DE=-5.50D-11 OVMax= 1.57D-06 Error on total polarization charges = 0.00988 SCF Done: E(RM062X) = -1403.70871483 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0034 KE= 1.398975484280D+03 PE=-6.903242799370D+03 EE= 2.299581102624D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 02:27:08 2018, MaxMem= 3087007744 cpu: 10947.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:27:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50737346D+02 Leave Link 801 at Wed Feb 28 02:27:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:27:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:27:09 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:27:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:27:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41071 LenP2D= 88698. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Wed Feb 28 02:27:29 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:27:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:31:25 2018, MaxMem= 3087007744 cpu: 2830.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53874007D+00-5.60731435D-01 2.04482196D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000674421 0.013931249 -0.006558809 2 6 0.001765625 -0.002685809 -0.000439623 3 6 0.001012051 -0.001976149 0.001611167 4 6 0.002611862 -0.001621228 0.000837350 5 6 0.000379479 0.000029768 0.002103109 6 6 0.001081786 -0.000714729 0.000842261 7 6 0.000281283 -0.000205020 0.002021420 8 8 -0.010127376 -0.008915323 -0.006225210 9 14 -0.013716527 0.008245941 0.002537615 10 1 -0.001649482 0.001712366 -0.000771432 11 6 0.003079858 -0.000699016 0.002489280 12 6 0.004055622 -0.003111583 0.001942632 13 6 0.000106313 0.000518931 0.000691315 14 6 0.000451540 -0.000372643 -0.000293230 15 6 0.000550813 0.000425373 -0.000130321 16 6 0.000042476 -0.000231710 -0.000633030 17 6 0.000214930 0.000141848 -0.000312395 18 6 -0.000032857 -0.000119489 -0.000815273 19 1 0.000064857 -0.000022131 -0.000068005 20 1 0.000008586 0.000041806 -0.000033118 21 1 -0.000007935 -0.000006536 -0.000052796 22 1 -0.000001429 0.000005036 0.000000502 23 1 -0.000027251 -0.000012510 -0.000073988 24 1 0.000676388 -0.000136647 0.000283024 25 1 0.000367330 -0.000519742 0.000267839 26 6 0.001159439 -0.000555621 0.000450979 27 6 0.002476814 -0.002410253 -0.000623952 28 1 0.000002572 0.000063701 0.000173891 29 1 0.000147931 -0.000172086 0.000269153 30 1 0.000260360 -0.000012603 0.000071324 31 1 0.000027024 -0.000002598 -0.000173333 32 1 -0.000037974 0.000102498 0.000165439 33 1 0.000275691 -0.000341903 -0.000193235 34 1 0.000647982 0.000232412 0.000499237 35 1 0.000241612 -0.000598007 0.000357336 36 1 0.000048531 0.000119695 0.000219434 37 1 0.000066755 0.000034087 -0.000031789 38 1 0.000140798 -0.000156892 -0.000137576 39 8 0.003785369 -0.000930957 0.000254707 40 1 0.000276255 0.000458017 -0.000687173 41 1 -0.000032681 0.000468457 0.000165274 ------------------------------------------------------------------- Cartesian Forces: Max 0.013931249 RMS 0.002627331 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:31:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 300 Point Number: 19 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.923958 -0.224243 -1.215989 2 6 1.810489 -0.403191 0.582742 3 6 2.875590 -0.801901 1.381118 4 6 0.589334 -0.077545 1.177531 5 6 2.718465 -0.894620 2.754364 6 6 0.429884 -0.174851 2.550357 7 6 1.495965 -0.586093 3.337661 8 8 -0.766196 0.106477 -1.765954 9 14 -2.289398 0.571436 -1.570930 10 1 0.128242 0.513624 -1.701048 11 6 1.784371 -1.890980 -2.013579 12 6 3.672542 0.050111 -1.711936 13 6 -2.708912 1.041025 0.190793 14 6 -3.363239 0.162008 1.058628 15 6 -2.329524 2.288977 0.692804 16 6 -3.617520 0.511876 2.379791 17 6 -2.576523 2.644668 2.012270 18 6 -3.220921 1.753028 2.860026 19 1 -3.681209 -0.807234 0.692116 20 1 -1.827349 3.001192 0.044431 21 1 -4.126958 -0.184214 3.034688 22 1 -2.269187 3.616472 2.377782 23 1 -3.417627 2.026886 3.889181 24 1 3.650048 0.810171 -2.495136 25 1 4.284371 0.441501 -0.899751 26 6 2.967207 -1.931008 -2.987392 27 6 4.157653 -1.285689 -2.273750 28 1 1.378669 -0.662427 4.411140 29 1 3.830391 -1.047042 0.929960 30 1 -0.240174 0.249973 0.569441 31 1 3.186973 -2.951601 -3.303168 32 1 2.726718 -1.354828 -3.885189 33 1 4.470115 -1.934587 -1.450456 34 1 1.852688 -2.690033 -1.273417 35 1 0.818268 -1.963254 -2.509778 36 1 3.548953 -1.210609 3.372821 37 1 -0.524216 0.076266 2.997630 38 1 5.014169 -1.161791 -2.938085 39 8 -3.305305 -0.668329 -1.935240 40 1 -2.971338 -1.385146 -2.478086 41 1 -2.572210 1.730541 -2.444459 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11641 NET REACTION COORDINATE UP TO THIS POINT = 2.21083 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. Point Number 20 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:31:25 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.923818 -0.220354 -1.217821 2 6 0 1.811789 -0.405031 0.582417 3 6 0 2.876330 -0.803359 1.382262 4 6 0 0.591211 -0.078738 1.178105 5 6 0 2.718753 -0.894638 2.755866 6 6 0 0.430699 -0.175395 2.550952 7 6 0 1.496200 -0.586239 3.339130 8 8 0 -0.771672 0.101594 -1.769375 9 14 0 -2.293666 0.573998 -1.570192 10 1 0 0.113560 0.527040 -1.707759 11 6 0 1.786639 -1.891308 -2.011741 12 6 0 3.675526 0.047874 -1.710500 13 6 0 -2.708898 1.041445 0.191296 14 6 0 -3.362913 0.161746 1.058430 15 6 0 -2.329134 2.289314 0.692730 16 6 0 -3.617480 0.511702 2.379352 17 6 0 -2.576343 2.644787 2.012073 18 6 0 -3.220948 1.752946 2.859437 19 1 0 -3.680635 -0.807402 0.691516 20 1 0 -1.827307 3.001565 0.044140 21 1 0 -4.127021 -0.184267 3.034271 22 1 0 -2.269179 3.616528 2.377846 23 1 0 -3.417904 2.026793 3.888541 24 1 0 3.656123 0.809116 -2.492686 25 1 0 4.287423 0.436976 -0.897241 26 6 0 2.968050 -1.931412 -2.987050 27 6 0 4.159475 -1.287501 -2.274166 28 1 0 1.378730 -0.661837 4.412642 29 1 0 3.831678 -1.048543 0.932243 30 1 0 -0.238005 0.249722 0.569991 31 1 0 3.187052 -2.951684 -3.304534 32 1 0 2.726500 -1.353990 -3.883822 33 1 0 4.472550 -1.937604 -1.452074 34 1 0 1.858363 -2.687713 -1.268964 35 1 0 0.820162 -1.968216 -2.506546 36 1 0 3.549402 -1.209635 3.374645 37 1 0 -0.523621 0.076504 2.997335 38 1 0 5.015377 -1.163128 -2.939235 39 8 0 -3.303445 -0.668886 -1.935124 40 1 0 -2.968604 -1.380759 -2.483964 41 1 0 -2.572960 1.734669 -2.442747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.813149 0.000000 3 C 2.829771 1.389844 0.000000 4 C 2.745242 1.396826 2.405935 0.000000 5 C 4.108134 2.405448 1.385624 2.771544 0.000000 6 C 4.054019 2.415631 2.782317 1.385574 2.407175 7 C 4.591571 2.780630 2.404420 2.397205 1.389224 8 O 2.770114 3.530137 4.905066 3.252324 5.801151 9 Si 4.306081 4.737825 6.110888 4.037539 6.782036 10 H 2.018829 2.999607 4.353285 2.987195 5.360238 11 C 1.855052 2.989868 3.726971 3.858702 4.959059 12 C 1.839337 2.989332 3.305826 4.227655 4.663923 13 C 5.003979 4.762549 6.001372 3.622060 6.307521 14 C 5.768608 5.227367 6.321744 3.963237 6.401866 15 C 5.294926 4.941549 6.094008 3.790999 6.314684 16 C 6.646919 5.791920 6.700235 4.416412 6.501338 17 C 6.236401 5.531818 6.482131 4.259870 6.412394 18 C 6.854674 5.930440 6.774477 4.551318 6.503881 19 H 5.949797 5.508223 6.593249 4.360778 6.724679 20 H 5.103357 5.013747 6.196146 4.077177 6.572710 21 H 7.395555 6.428825 7.222142 5.071312 6.888160 22 H 6.725452 6.004231 6.855862 4.824541 6.735947 23 H 7.723897 6.647850 7.342246 5.277568 6.890302 24 H 2.384528 3.785760 4.268884 4.863813 5.597208 25 H 2.474163 3.004518 2.953937 4.270246 4.192746 26 C 2.673633 4.050663 4.513513 5.141039 5.841074 27 C 2.693108 3.801374 3.905165 5.109969 5.247022 28 H 5.673988 3.863174 3.383200 3.379707 2.143539 29 H 2.991421 2.148589 1.084122 3.391400 2.141936 30 H 2.844420 2.151863 3.386421 1.079485 3.850977 31 H 3.662008 4.846151 5.165066 5.923366 6.417102 32 H 3.006159 4.656663 5.296912 5.639932 6.655563 33 H 3.082184 3.683420 3.444980 5.043612 4.676574 34 H 2.468757 2.939459 3.408232 3.794809 4.489393 35 H 2.435958 3.601189 4.550554 4.147191 5.696507 36 H 4.971111 3.385739 2.141887 3.854168 1.082630 37 H 4.883198 3.393795 3.865526 2.139287 3.393289 38 H 3.661943 4.820759 4.835317 6.140166 6.146605 39 O 5.295279 5.707298 7.015180 5.020838 7.636964 40 H 5.185118 5.762542 7.031667 5.270512 7.748430 41 H 5.054065 5.740728 7.125099 5.139162 7.870264 6 7 8 9 10 6 C 0.000000 7 C 1.387555 0.000000 8 O 4.493066 5.631446 0.000000 9 Si 4.996757 6.309570 1.606021 0.000000 10 H 4.327888 5.349970 0.984092 2.411611 0.000000 11 C 5.059753 5.515377 3.251978 4.787650 2.956351 12 C 5.360852 5.536274 4.447913 5.993976 3.594053 13 C 4.111659 5.499187 2.912112 1.869162 3.440537 14 C 4.090571 5.419599 3.835965 2.867559 4.457701 15 C 4.140586 5.468584 3.643319 2.839786 3.851586 16 C 4.109659 5.317553 5.047647 4.165965 5.534019 17 C 4.157658 5.365279 4.901431 4.147373 5.055451 18 C 4.141036 5.287095 5.491067 4.676686 5.786283 19 H 4.556314 5.818796 3.917183 2.991199 4.683286 20 H 4.634196 5.897033 3.579530 2.952396 3.599916 21 H 4.583283 5.645806 5.866438 5.013705 6.401198 22 H 4.658109 5.724106 5.638859 4.984435 5.649296 23 H 4.631470 5.592692 6.536127 5.759540 6.785210 24 H 6.067199 6.373568 4.541931 6.025468 3.639428 25 H 5.209545 5.175398 5.144662 6.616825 4.252786 26 C 6.339654 6.632977 4.427343 5.997518 3.978528 27 C 6.198573 6.252511 5.147874 6.753057 4.470213 28 H 2.145059 1.082563 6.589719 7.127979 6.361871 29 H 3.866428 3.385452 5.460072 6.812830 4.824570 30 H 2.133564 3.372599 2.404034 2.985177 2.321347 31 H 7.042158 7.252075 5.229792 6.743638 4.908927 32 H 6.932972 7.367097 4.338988 5.854237 3.885998 33 H 5.955347 5.800042 5.635679 7.218295 5.014045 34 H 4.789752 5.077587 3.866230 5.288558 3.683954 35 H 5.379979 6.044734 2.713203 4.127413 2.713604 36 H 3.387393 2.146048 6.844848 7.859657 6.375883 37 H 1.083253 2.153074 4.773226 4.923705 4.769371 38 H 7.220599 7.220476 6.038049 7.636360 5.329260 39 O 5.857665 7.131702 2.651601 1.642434 3.627376 40 H 6.193427 7.380661 2.744907 2.260884 3.707010 41 H 6.132482 7.441423 2.522895 1.478686 3.035781 11 12 13 14 15 11 C 0.000000 12 C 2.723796 0.000000 13 C 5.802092 6.735346 0.000000 14 C 6.337103 7.564361 1.397686 0.000000 15 C 6.459982 6.845109 1.397438 2.393528 0.000000 16 C 7.366184 8.374363 2.427702 1.390003 2.768471 17 C 7.470131 7.725761 2.429713 2.773738 1.388574 18 C 7.879397 8.447068 2.808452 2.407426 2.403673 19 H 6.194638 7.785518 2.147727 1.083892 3.378788 20 H 6.420862 6.487236 2.154281 3.383997 1.086187 21 H 7.959121 9.134905 3.405283 2.146517 3.851469 22 H 8.127386 8.049185 3.406670 3.856505 2.145858 23 H 8.789319 9.251061 3.891429 3.389831 3.386376 24 H 3.319423 1.091641 6.911674 7.892805 6.939825 25 H 3.594014 1.089591 7.106251 7.901141 7.052517 26 C 1.532503 2.459202 7.153146 7.799250 7.708143 27 C 2.462478 1.528120 7.660093 8.354210 7.981110 28 H 6.553678 6.578133 6.117976 5.866192 6.024557 29 H 3.682320 2.865415 6.906242 7.296770 7.011009 30 H 3.917722 4.533995 2.622126 3.164073 2.923665 31 H 2.181024 3.431749 7.932726 8.463507 8.595027 32 H 2.162576 2.754850 7.203350 7.987757 7.731619 33 H 2.743991 2.155030 7.946609 8.491430 8.290352 34 H 1.091386 3.313679 6.074443 6.387324 6.793687 35 H 1.088496 3.584886 5.365695 5.894396 6.187083 36 H 5.708342 5.239842 7.373424 7.417926 7.347958 37 H 5.856658 6.308516 3.685160 3.439215 3.669824 38 H 3.437330 2.184380 8.621183 9.377225 8.891140 39 O 5.235375 7.019276 2.792917 3.107225 4.075028 40 H 4.805829 6.839862 3.618224 3.883730 4.895891 41 H 5.686790 6.513451 2.727127 3.918717 3.193478 16 17 18 19 20 16 C 0.000000 17 C 2.401857 0.000000 18 C 1.388671 1.388857 0.000000 19 H 2.143084 3.857583 3.386233 0.000000 20 H 3.854524 2.135674 3.380412 4.285108 0.000000 21 H 1.083016 3.384234 2.145770 2.464966 4.937519 22 H 3.384947 1.082783 2.147262 4.940351 2.453490 23 H 2.147786 2.147388 1.082977 4.280497 4.273125 24 H 8.759595 7.906085 8.765281 8.159675 6.427311 25 H 8.557402 7.774949 8.498237 8.219645 6.697256 26 C 8.839472 8.756319 9.276831 7.681162 7.517834 27 C 9.239771 8.899774 9.490460 8.396016 7.720893 28 H 5.520288 5.686747 5.422237 6.282129 6.540871 29 H 7.747157 7.474587 7.829556 7.520036 7.015427 30 H 3.842300 3.644689 4.049591 3.603329 3.221031 31 H 9.518574 9.633459 10.059352 8.229914 8.473405 32 H 9.107921 8.880988 9.512977 7.892012 7.425423 33 H 9.280491 9.093158 9.560293 8.505690 8.143848 34 H 7.316510 7.672508 7.909649 6.169243 6.904803 35 H 7.050862 7.296161 7.679283 5.642009 6.181733 36 H 7.437594 7.364640 7.408100 7.722331 7.598386 37 H 3.184849 3.432272 3.178843 4.008095 4.356253 38 H 10.277093 9.831067 10.486426 9.430245 8.547955 39 O 4.484094 5.204755 5.372141 2.657197 4.423651 40 H 5.258734 6.047582 6.199655 3.304452 5.186390 41 H 5.083237 4.546839 5.341664 4.184814 2.888881 21 22 23 24 25 21 H 0.000000 22 H 4.281181 0.000000 23 H 2.474148 2.475687 0.000000 24 H 9.597468 8.167793 9.604408 0.000000 25 H 9.308362 7.989041 9.208870 1.755696 0.000000 26 C 9.468308 9.326860 10.184378 2.868507 3.423055 27 C 9.902658 9.328360 10.314076 2.167237 2.210455 28 H 5.695724 5.979301 5.523686 7.418475 6.153271 29 H 8.276858 7.814928 8.411529 3.900237 2.400309 30 H 4.624442 4.327746 4.927728 4.985695 4.761023 31 H 10.066515 10.256769 10.961342 3.875918 4.299871 32 H 9.808110 9.427160 10.468669 2.734682 3.816242 33 H 9.856678 9.537692 10.319781 3.048589 2.445556 34 H 7.785236 8.371337 8.755879 4.117918 3.975197 35 H 7.639224 8.036832 8.649765 3.969438 4.516271 36 H 7.752077 7.625046 7.699474 6.205829 4.637350 37 H 3.613012 3.995311 3.602048 6.938827 6.200307 38 H 10.964688 10.206920 11.309923 2.436539 2.694436 39 O 5.060437 6.167349 6.418322 7.136593 7.740892 40 H 5.764065 7.007087 7.240311 6.977295 7.646684 41 H 6.007923 5.183801 6.394097 6.297668 7.151046 26 27 28 29 30 26 C 0.000000 27 C 1.530464 0.000000 28 H 7.674191 7.268933 0.000000 29 H 4.109279 3.231966 4.275473 0.000000 30 H 5.262004 5.458032 4.267404 4.287078 0.000000 31 H 1.090740 2.185582 8.250348 4.689112 6.082103 32 H 1.093600 2.156115 8.433675 4.950676 5.585395 33 H 2.149351 1.093840 6.752348 2.624141 5.573372 34 H 2.180646 2.875089 6.051022 3.380261 4.050314 35 H 2.201286 3.415901 7.063553 4.662649 3.937518 36 H 6.428850 5.682193 2.467658 2.463932 4.933585 37 H 7.213623 7.181964 2.483381 4.949643 2.450220 38 H 2.187258 1.091034 8.217456 4.050014 6.473704 39 O 6.483222 7.496186 7.887772 7.699085 4.064033 40 H 5.983324 7.131775 8.184090 7.617393 4.409227 41 H 6.666274 7.381572 8.267735 7.756043 4.090681 31 32 33 34 35 31 H 0.000000 32 H 1.760769 0.000000 33 H 2.472341 3.050032 0.000000 34 H 2.445126 3.061039 2.725833 0.000000 35 H 2.684430 2.430697 3.801682 1.768374 0.000000 36 H 6.912125 7.306391 4.967833 5.158240 6.527833 37 H 7.915338 7.743379 6.986816 5.613916 6.023233 38 H 2.583630 2.483471 1.762419 3.883413 4.293625 39 O 7.015198 6.373934 7.893610 5.582445 4.361069 40 H 6.405720 5.864685 7.532971 5.146258 3.834106 41 H 7.475448 6.300857 8.006637 6.369604 5.022819 36 37 38 39 40 36 H 0.000000 37 H 4.287893 0.000000 38 H 6.482001 8.213407 0.000000 39 O 8.686056 5.710708 8.393767 0.000000 40 H 8.765671 6.176261 7.999912 0.959222 0.000000 41 H 8.943953 6.045146 8.137972 2.562882 3.140720 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3987932 0.1939274 0.1451882 Leave Link 202 at Wed Feb 28 02:31:26 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1800.5707950588 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028230204 Hartrees. Nuclear repulsion after empirical dispersion term = 1800.5679720385 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3442 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 383.349 Ang**2 GePol: Cavity volume = 481.944 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145604237 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1800.5534116148 Hartrees. Leave Link 301 at Wed Feb 28 02:31:26 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41067 LenP2D= 88685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.71D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 02:31:29 2018, MaxMem= 3087007744 cpu: 29.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:31:29 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 0.000039 0.000027 Rot= 1.000000 -0.000006 0.000011 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17540208176 Leave Link 401 at Wed Feb 28 02:31:37 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35542092. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1982 1021. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2321. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 1651 1580. E= -1403.70940838806 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.70940838806 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-05 BMatP= 9.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.96D-03 OVMax= 2.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.33D-05 CP: 1.00D+00 E= -1403.70950536070 Delta-E= -0.000096972634 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.70950536070 IErMin= 2 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 9.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.105D+01 Coeff: -0.483D-01 0.105D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=7.60D-04 DE=-9.70D-05 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 1.07D+00 E= -1403.70950880016 Delta-E= -0.000003439462 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.70950880016 IErMin= 3 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-01 0.522D+00 0.539D+00 Coeff: -0.613D-01 0.522D+00 0.539D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=2.71D-04 DE=-3.44D-06 OVMax= 4.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.11D+00 6.79D-01 E= -1403.70951178964 Delta-E= -0.000002989475 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.70951178964 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.304D-01 0.161D+00 0.822D+00 Coeff: -0.134D-01 0.304D-01 0.161D+00 0.822D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=5.10D-05 DE=-2.99D-06 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.12D+00 7.16D-01 1.12D+00 E= -1403.70951193524 Delta-E= -0.000000145605 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.70951193524 IErMin= 5 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.534D-01 0.586D-02 0.378D+00 0.667D+00 Coeff: 0.157D-02-0.534D-01 0.586D-02 0.378D+00 0.667D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=3.26D-05 DE=-1.46D-07 OVMax= 5.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.12D+00 7.42D-01 1.19D+00 8.87D-01 E= -1403.70951196914 Delta-E= -0.000000033903 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.70951196914 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.232D-01-0.790D-02 0.966D-01 0.277D+00 0.656D+00 Coeff: 0.151D-02-0.232D-01-0.790D-02 0.966D-01 0.277D+00 0.656D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.62D-06 DE=-3.39D-08 OVMax= 1.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.38D-08 CP: 1.00D+00 1.12D+00 7.47D-01 1.20D+00 9.17D-01 CP: 1.01D+00 E= -1403.70951197135 Delta-E= -0.000000002207 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.70951197135 IErMin= 7 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.292D-02-0.341D-02-0.612D-02 0.292D-01 0.248D+00 Coeff-Com: 0.735D+00 Coeff: 0.389D-03-0.292D-02-0.341D-02-0.612D-02 0.292D-01 0.248D+00 Coeff: 0.735D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=2.23D-06 DE=-2.21D-09 OVMax= 6.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.12D+00 7.47D-01 1.20D+00 9.37D-01 CP: 1.09D+00 1.03D+00 E= -1403.70951197167 Delta-E= -0.000000000324 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.70951197167 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.154D-02-0.474D-03-0.150D-01-0.202D-01 0.285D-01 Coeff-Com: 0.302D+00 0.704D+00 Coeff: -0.162D-04 0.154D-02-0.474D-03-0.150D-01-0.202D-01 0.285D-01 Coeff: 0.302D+00 0.704D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=8.83D-07 DE=-3.24D-10 OVMax= 1.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.12D+00 7.48D-01 1.20D+00 9.42D-01 CP: 1.11D+00 1.14D+00 1.02D+00 E= -1403.70951197154 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.70951197167 IErMin= 9 ErrMin= 7.41D-08 ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.986D-03 0.266D-03-0.584D-02-0.124D-01-0.184D-01 Coeff-Com: 0.418D-01 0.301D+00 0.693D+00 Coeff: -0.514D-04 0.986D-03 0.266D-03-0.584D-02-0.124D-01-0.184D-01 Coeff: 0.418D-01 0.301D+00 0.693D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=3.48D-07 DE= 1.33D-10 OVMax= 1.14D-06 Error on total polarization charges = 0.00989 SCF Done: E(RM062X) = -1403.70951197 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0034 KE= 1.398970604508D+03 PE=-6.902398329928D+03 EE= 2.299164801833D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 02:46:49 2018, MaxMem= 3087007744 cpu: 10884.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49345796D+02 Leave Link 801 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 02:46:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41067 LenP2D= 88685. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Wed Feb 28 02:47:10 2018, MaxMem= 3087007744 cpu: 237.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 02:47:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 02:51:07 2018, MaxMem= 3087007744 cpu: 2831.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49369874D+00-5.32073590D-01 2.00787534D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000296584 0.012893421 -0.006080451 2 6 0.001704271 -0.002242917 -0.000431679 3 6 0.000957432 -0.001908632 0.001443274 4 6 0.002398760 -0.001565449 0.000701876 5 6 0.000392061 -0.000065956 0.001908397 6 6 0.001092290 -0.000731393 0.000747654 7 6 0.000344822 -0.000174684 0.001897358 8 8 -0.008638820 -0.007928361 -0.005921766 9 14 -0.012957299 0.007650586 0.002097114 10 1 -0.002238420 0.000930281 -0.000808072 11 6 0.002942699 -0.000216881 0.002420413 12 6 0.003899995 -0.002871926 0.001882863 13 6 -0.000070950 0.000588660 0.000658580 14 6 0.000410329 -0.000335708 -0.000228218 15 6 0.000474401 0.000465745 -0.000067710 16 6 0.000056587 -0.000240196 -0.000532990 17 6 0.000249534 0.000169123 -0.000215365 18 6 -0.000045568 -0.000103680 -0.000750744 19 1 0.000063968 -0.000019110 -0.000065613 20 1 0.000001153 0.000043189 -0.000031728 21 1 -0.000005963 -0.000006224 -0.000042184 22 1 0.000002369 0.000006576 0.000012163 23 1 -0.000034168 -0.000009554 -0.000070687 24 1 0.000688327 -0.000121113 0.000286484 25 1 0.000330810 -0.000511946 0.000288420 26 6 0.001077801 -0.000529472 0.000457710 27 6 0.002380815 -0.002417914 -0.000500454 28 1 0.000010957 0.000070013 0.000166191 29 1 0.000142410 -0.000168175 0.000250427 30 1 0.000234525 -0.000036833 0.000055011 31 1 -0.000004491 -0.000014194 -0.000139884 32 1 -0.000015833 0.000087820 0.000149759 33 1 0.000273043 -0.000340189 -0.000179770 34 1 0.000634579 0.000289843 0.000491906 35 1 0.000224491 -0.000531169 0.000384704 36 1 0.000051852 0.000103413 0.000196276 37 1 0.000068573 0.000020888 -0.000034675 38 1 0.000133515 -0.000152006 -0.000123977 39 8 0.002858667 -0.001076671 0.000161856 40 1 0.000312226 0.000535931 -0.000630061 41 1 -0.000105162 0.000464860 0.000197592 ------------------------------------------------------------------- Cartesian Forces: Max 0.012957299 RMS 0.002414997 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 02:51:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 300 Point Number: 20 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.923818 -0.220354 -1.217821 2 6 1.811789 -0.405031 0.582417 3 6 2.876330 -0.803359 1.382262 4 6 0.591211 -0.078738 1.178105 5 6 2.718753 -0.894638 2.755866 6 6 0.430699 -0.175395 2.550952 7 6 1.496200 -0.586239 3.339130 8 8 -0.771672 0.101594 -1.769375 9 14 -2.293666 0.573998 -1.570192 10 1 0.113560 0.527040 -1.707759 11 6 1.786639 -1.891308 -2.011741 12 6 3.675526 0.047874 -1.710500 13 6 -2.708898 1.041445 0.191296 14 6 -3.362913 0.161746 1.058430 15 6 -2.329134 2.289314 0.692730 16 6 -3.617480 0.511702 2.379352 17 6 -2.576343 2.644787 2.012073 18 6 -3.220948 1.752946 2.859437 19 1 -3.680635 -0.807402 0.691516 20 1 -1.827307 3.001565 0.044140 21 1 -4.127021 -0.184267 3.034271 22 1 -2.269179 3.616528 2.377846 23 1 -3.417904 2.026793 3.888541 24 1 3.656123 0.809116 -2.492686 25 1 4.287423 0.436976 -0.897241 26 6 2.968050 -1.931412 -2.987050 27 6 4.159475 -1.287501 -2.274166 28 1 1.378730 -0.661837 4.412642 29 1 3.831678 -1.048543 0.932243 30 1 -0.238005 0.249722 0.569991 31 1 3.187052 -2.951684 -3.304534 32 1 2.726500 -1.353990 -3.883822 33 1 4.472550 -1.937604 -1.452074 34 1 1.858363 -2.687713 -1.268964 35 1 0.820162 -1.968216 -2.506546 36 1 3.549402 -1.209635 3.374645 37 1 -0.523621 0.076504 2.997335 38 1 5.015377 -1.163128 -2.939235 39 8 -3.303445 -0.668886 -1.935124 40 1 -2.968604 -1.380759 -2.483964 41 1 -2.572960 1.734669 -2.442747 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 2.32727 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. Point Number 21 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 02:51:07 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.923837 -0.216538 -1.219634 2 6 0 1.813135 -0.406676 0.582067 3 6 0 2.877075 -0.804850 1.383357 4 6 0 0.593062 -0.079975 1.178619 5 6 0 2.719073 -0.894716 2.757320 6 6 0 0.431572 -0.175985 2.551512 7 6 0 1.496503 -0.586358 3.340600 8 8 0 -0.776978 0.096963 -1.772900 9 14 0 -2.298034 0.576529 -1.569528 10 1 0 0.096908 0.537467 -1.715838 11 6 0 1.788976 -1.891339 -2.009792 12 6 0 3.678616 0.045619 -1.708990 13 6 0 -2.709018 1.041924 0.191811 14 6 0 -3.362607 0.161480 1.058274 15 6 0 -2.328797 2.289696 0.692693 16 6 0 -3.617434 0.511501 2.378967 17 6 0 -2.576144 2.644926 2.011934 18 6 0 -3.220995 1.752864 2.858863 19 1 0 -3.680032 -0.807576 0.690914 20 1 0 -1.827360 3.001973 0.043840 21 1 0 -4.127069 -0.184331 3.033929 22 1 0 -2.269152 3.616589 2.378010 23 1 0 -3.418270 2.026716 3.887894 24 1 0 3.662787 0.808139 -2.490017 25 1 0 4.290461 0.432077 -0.894380 26 6 0 2.968871 -1.931832 -2.986679 27 6 0 4.161347 -1.289442 -2.274535 28 1 0 1.378885 -0.661116 4.414166 29 1 0 3.833000 -1.050119 0.934546 30 1 0 -0.235877 0.249248 0.570418 31 1 0 3.186849 -2.951878 -3.305729 32 1 0 2.726421 -1.353212 -3.882484 33 1 0 4.475141 -1.940859 -1.453756 34 1 0 1.864391 -2.684809 -1.264180 35 1 0 0.821980 -1.972963 -2.502783 36 1 0 3.549912 -1.208708 3.376397 37 1 0 -0.522976 0.076648 2.996999 38 1 0 5.016607 -1.164556 -2.940380 39 8 0 -3.301963 -0.669552 -1.935030 40 1 0 -2.965245 -1.375718 -2.490074 41 1 0 -2.574373 1.739019 -2.440606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.815085 0.000000 3 C 2.833785 1.390172 0.000000 4 C 2.746130 1.396849 2.405011 0.000000 5 C 4.111993 2.406373 1.385934 2.770564 0.000000 6 C 4.055865 2.416743 2.782183 1.385688 2.406573 7 C 4.595118 2.782453 2.405102 2.397247 1.389236 8 O 2.774669 3.536695 4.911958 3.258801 5.807641 9 Si 4.309940 4.743181 6.116331 4.042492 6.786571 10 H 2.037748 3.019472 4.374490 3.000881 5.379224 11 C 1.856743 2.987062 3.725303 3.857099 4.958195 12 C 1.840502 2.988902 3.305810 4.227849 4.663998 13 C 5.003924 4.764516 6.002899 3.624387 6.308453 14 C 5.768731 5.228564 6.322429 3.964858 6.402276 15 C 5.293685 4.943507 6.095436 3.793248 6.315391 16 C 6.647229 5.793357 6.700946 4.418026 6.501686 17 C 6.235450 5.533766 6.483338 4.261850 6.412799 18 C 6.854340 5.932106 6.775359 4.552972 6.504183 19 H 5.950031 5.508852 6.593568 4.361948 6.725041 20 H 5.101633 5.016152 6.198219 4.079776 6.573980 21 H 7.396438 6.430171 7.222705 5.072741 6.888456 22 H 6.724364 6.006425 6.857268 4.826530 6.736330 23 H 7.723804 6.649623 7.343150 5.279120 6.890569 24 H 2.384907 3.786118 4.268736 4.865269 5.596861 25 H 2.475359 3.003422 2.952242 4.269694 4.191008 26 C 2.675215 4.049417 4.513949 5.140384 5.842220 27 C 2.696365 3.801782 3.906962 5.110747 5.249335 28 H 5.677528 3.865009 3.383938 3.379942 2.143785 29 H 2.996706 2.148980 1.084150 3.390863 2.141842 30 H 2.843521 2.151470 3.385627 1.079554 3.850055 31 H 3.664570 4.845627 5.166548 5.923253 6.419602 32 H 3.004486 4.654271 5.296459 5.638006 6.655619 33 H 3.088243 3.685725 3.448702 5.046071 4.680957 34 H 2.469388 2.932771 3.401356 3.790607 4.484125 35 H 2.438358 3.598881 4.548625 4.145904 5.694758 36 H 4.975140 3.386433 2.141966 3.853210 1.082654 37 H 4.883938 3.394542 3.865389 2.139294 3.392916 38 H 3.664005 4.821229 4.837529 6.140865 6.149411 39 O 5.293959 5.706936 7.015021 5.021317 7.636866 40 H 5.182745 5.762813 7.032927 5.272552 7.750999 41 H 5.054589 5.743760 7.128271 5.142000 7.872456 6 7 8 9 10 6 C 0.000000 7 C 1.387495 0.000000 8 O 4.498404 5.637688 0.000000 9 Si 5.000000 6.313492 1.607780 0.000000 10 H 4.339504 5.365577 0.980294 2.399725 0.000000 11 C 5.058703 5.514998 3.254778 4.794565 2.974660 12 C 5.361370 5.537091 4.456349 6.001805 3.615328 13 C 4.112760 5.500235 2.913043 1.867569 3.430280 14 C 4.091386 5.420261 3.834735 2.865471 4.450316 15 C 4.141791 5.469554 3.646282 2.837874 3.841272 16 C 4.110580 5.318119 5.047577 4.163611 5.528511 17 C 4.158731 5.365911 4.904497 4.145176 5.048057 18 C 4.142001 5.287610 5.492583 4.673999 5.780447 19 H 4.556975 5.819475 3.913603 2.989191 4.676202 20 H 4.635797 5.898543 3.583704 2.950808 3.587905 21 H 4.584104 5.646259 5.865820 5.011596 6.397129 22 H 4.659145 5.724640 5.643086 4.982555 5.642591 23 H 4.632396 5.593092 6.537964 5.756859 6.780572 24 H 6.068464 6.374441 4.553190 6.035920 3.658977 25 H 5.209120 5.174791 5.153935 6.624573 4.274552 26 C 6.339751 6.634201 4.429520 6.003372 3.995078 27 C 6.200139 6.255034 5.153717 6.760361 4.491036 28 H 2.145282 1.082575 6.595622 7.131346 6.376286 29 H 3.866316 3.385762 5.467902 6.819527 4.848025 30 H 2.133318 3.372430 2.409797 2.989811 2.328258 31 H 7.043039 7.254422 5.230384 6.748925 4.924532 32 H 6.931702 7.367069 4.339027 5.858227 3.896583 33 H 5.958809 5.804551 5.642635 7.226794 5.037829 34 H 4.786091 5.073739 3.869610 5.296730 3.702844 35 H 5.378424 6.043408 2.715508 4.135863 2.728969 36 H 3.386886 2.145947 6.851424 7.864332 6.395563 37 H 1.083257 2.153122 4.776701 4.924823 4.775714 38 H 7.222236 7.223306 6.043184 7.642944 5.347881 39 O 5.857641 7.131933 2.643744 1.641397 3.613483 40 H 6.196395 7.384243 2.733430 2.259168 3.692762 41 H 6.133856 7.443235 2.524442 1.478689 3.017408 11 12 13 14 15 11 C 0.000000 12 C 2.722688 0.000000 13 C 5.803709 6.738512 0.000000 14 C 6.337658 7.566374 1.397541 0.000000 15 C 6.460691 6.847845 1.397277 2.394100 0.000000 16 C 7.366418 8.376204 2.426977 1.389849 2.768769 17 C 7.470358 7.728111 2.429016 2.774075 1.388440 18 C 7.879329 8.448941 2.807262 2.407213 2.403435 19 H 6.195030 7.786988 2.147702 1.083873 3.379191 20 H 6.421821 6.490625 2.154300 3.384444 1.086181 21 H 7.959434 9.136569 3.404733 2.146439 3.851750 22 H 8.127637 8.051792 3.406148 3.856828 2.145809 23 H 8.789156 9.252873 3.890229 3.389535 3.386063 24 H 3.320988 1.091645 6.917134 7.897132 6.944331 25 H 3.591634 1.089630 7.109461 7.902882 7.055787 26 C 1.532351 2.458971 7.154331 7.799437 7.708720 27 C 2.461811 1.528154 7.662900 8.355996 7.983523 28 H 6.553538 6.578851 6.118789 5.866892 6.025244 29 H 3.681685 2.865791 6.908422 7.297948 7.012888 30 H 3.916583 4.534361 2.624519 3.165777 2.925525 31 H 2.181340 3.431676 7.933756 8.463622 8.595570 32 H 2.162258 2.754538 7.202816 7.986342 7.730346 33 H 2.743558 2.155387 7.950914 8.494730 8.294481 34 H 1.091430 3.308248 6.076555 6.388792 6.793959 35 H 1.088478 3.586803 5.368270 5.894722 6.189404 36 H 5.707706 5.239376 7.374357 7.418492 7.348491 37 H 5.855429 6.308778 3.685053 3.439383 3.669932 38 H 3.436832 2.184277 8.623483 9.378638 8.893034 39 O 5.236030 7.020759 2.793598 3.107115 4.075430 40 H 4.806158 6.838946 3.619828 3.887371 4.895950 41 H 5.692443 6.519412 2.726479 3.918176 3.190786 16 17 18 19 20 16 C 0.000000 17 C 2.402186 0.000000 18 C 1.388685 1.388847 0.000000 19 H 2.143223 3.857905 3.386232 0.000000 20 H 3.854819 2.135780 3.380362 4.285296 0.000000 21 H 1.082999 3.384456 2.145773 2.465359 4.937796 22 H 3.385178 1.082767 2.147253 4.940658 2.453831 23 H 2.147651 2.147228 1.082967 4.280468 4.273041 24 H 8.763368 7.909842 8.768664 8.163690 6.432344 25 H 8.558967 7.777765 8.500193 8.220624 6.701668 26 C 8.839652 8.756714 9.276949 7.680921 7.518664 27 C 9.241640 8.902070 9.492437 8.397220 7.723711 28 H 5.520895 5.687081 5.422653 6.283048 6.542017 29 H 7.748160 7.476045 7.830617 7.520893 7.018011 30 H 3.843768 3.646106 4.050774 3.604663 3.222980 31 H 9.518877 9.633994 10.059684 8.229534 8.474092 32 H 9.106450 8.879553 9.511321 7.890268 7.424323 33 H 9.284052 9.097311 9.564141 8.508278 8.148368 34 H 7.317057 7.671854 7.909082 6.171468 6.905029 35 H 7.050705 7.297589 7.679497 5.641448 6.185004 36 H 7.438067 7.364837 7.408369 7.723005 7.599396 37 H 3.185394 3.432478 3.179322 4.008351 4.356615 38 H 10.278681 9.832977 10.488120 9.431080 8.550171 39 O 4.483857 5.204911 5.371784 2.656608 4.423853 40 H 5.262557 6.048558 6.201980 3.309440 5.184562 41 H 5.081639 4.543763 5.338790 4.184978 2.885403 21 22 23 24 25 21 H 0.000000 22 H 4.281247 0.000000 23 H 2.473941 2.475463 0.000000 24 H 9.601085 8.171474 9.607500 0.000000 25 H 9.309478 7.992383 9.210731 1.755408 0.000000 26 C 9.468572 9.327473 10.184568 2.869779 3.422336 27 C 9.904488 9.330950 10.316153 2.166758 2.210232 28 H 5.696307 5.979370 5.523957 7.419074 6.152480 29 H 8.277663 7.816522 8.412497 3.899965 2.398155 30 H 4.625824 4.329039 4.928759 4.987806 4.760966 31 H 10.066974 10.257563 10.961852 3.876807 4.299270 32 H 9.806803 9.425946 10.467088 2.736272 3.816051 33 H 9.860159 9.542178 10.323799 3.048073 2.444961 34 H 7.786124 8.370146 8.754932 4.115530 3.967058 35 H 7.638551 8.038677 8.649734 3.975535 4.516807 36 H 7.752591 7.625076 7.699686 6.204452 4.634665 37 H 3.613719 3.995430 3.602664 6.939959 6.199866 38 H 10.966313 10.209159 11.311795 2.434581 2.694929 39 O 5.060315 6.167659 6.417931 7.141381 7.742186 40 H 5.769215 7.007561 7.242946 6.978541 7.645890 41 H 6.006719 5.180491 6.390997 6.306436 7.157154 26 27 28 29 30 26 C 0.000000 27 C 1.530299 0.000000 28 H 7.675629 7.271561 0.000000 29 H 4.110978 3.234700 4.275718 0.000000 30 H 5.261222 5.458654 4.267390 4.286806 0.000000 31 H 1.090780 2.185567 8.253066 4.691921 6.081675 32 H 1.093640 2.156056 8.433816 4.951783 5.583138 33 H 2.149136 1.093841 6.757001 2.628640 5.575621 34 H 2.180334 2.871214 6.047699 3.373725 4.047909 35 H 2.201134 3.416237 7.062243 4.661878 3.937238 36 H 6.430339 5.684487 2.467829 2.463316 4.932682 37 H 7.213279 7.183185 2.483895 4.949530 2.449594 38 H 2.187254 1.091062 8.220452 4.053279 6.474036 39 O 6.482490 7.496701 7.888137 7.699805 4.064769 40 H 5.980770 7.130372 8.188446 7.619066 4.410960 41 H 6.670899 7.387088 8.269026 7.760500 4.093195 31 32 33 34 35 31 H 0.000000 32 H 1.760787 0.000000 33 H 2.472177 3.049929 0.000000 34 H 2.447068 3.061333 2.721289 0.000000 35 H 2.682462 2.431988 3.800931 1.768469 0.000000 36 H 6.915292 7.306871 4.972170 5.153135 6.526136 37 H 7.915753 7.741471 6.990046 5.610955 6.021413 38 H 2.583799 2.483566 1.762351 3.880371 4.294172 39 O 7.013737 6.371922 7.895011 5.585921 4.362124 40 H 6.402955 5.859554 7.533438 5.151885 3.834049 41 H 7.479614 6.303913 8.013178 6.376273 5.031688 36 37 38 39 40 36 H 0.000000 37 H 4.287715 0.000000 38 H 6.484968 8.214624 0.000000 39 O 8.686204 5.710035 8.393710 0.000000 40 H 8.768731 6.179160 7.997333 0.959230 0.000000 41 H 8.946143 6.044771 8.142696 2.566361 3.139556 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3985357 0.1938330 0.1451084 Leave Link 202 at Wed Feb 28 02:51:08 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1800.1428973085 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028221347 Hartrees. Nuclear repulsion after empirical dispersion term = 1800.1400751738 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3443 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 383.414 Ang**2 GePol: Cavity volume = 482.062 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145594625 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1800.1255157113 Hartrees. Leave Link 301 at Wed Feb 28 02:51:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41064 LenP2D= 88679. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.73D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 02:51:11 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 02:51:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000065 0.000025 0.000028 Rot= 1.000000 -0.000005 0.000010 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17600529416 Leave Link 401 at Wed Feb 28 02:51:19 2018, MaxMem= 3087007744 cpu: 89.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35562747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 2147 1588. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-14 for 1595 1578. E= -1403.71014417446 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71014417446 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-05 BMatP= 9.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.92D-03 OVMax= 3.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 E= -1403.71024465927 Delta-E= -0.000100484813 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71024465927 IErMin= 2 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 9.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.102D+01 Coeff: -0.177D-01 0.102D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=7.70D-04 DE=-1.00D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.89D-06 CP: 1.00D+00 1.08D+00 E= -1403.71024781018 Delta-E= -0.000003150903 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71024781018 IErMin= 3 ErrMin= 5.46D-05 ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-06 BMatP= 5.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.542D+00 0.523D+00 Coeff: -0.649D-01 0.542D+00 0.523D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=3.62D-04 DE=-3.15D-06 OVMax= 4.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.12D+00 6.67D-01 E= -1403.71025219405 Delta-E= -0.000004383870 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71025219405 IErMin= 4 ErrMin= 8.66D-06 ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 5.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.243D-01 0.118D+00 0.872D+00 Coeff: -0.137D-01 0.243D-01 0.118D+00 0.872D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=6.34D-05 DE=-4.38D-06 OVMax= 1.66D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 1.14D+00 7.10D-01 1.12D+00 E= -1403.71025232000 Delta-E= -0.000000125957 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71025232000 IErMin= 5 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.458D-01-0.299D-02 0.376D+00 0.672D+00 Coeff: 0.636D-03-0.458D-01-0.299D-02 0.376D+00 0.672D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=3.35D-05 DE=-1.26D-07 OVMax= 5.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.14D+00 7.29D-01 1.19D+00 8.85D-01 E= -1403.71025234943 Delta-E= -0.000000029427 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71025234943 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.201D-01-0.108D-01 0.749D-01 0.285D+00 0.670D+00 Coeff: 0.139D-02-0.201D-01-0.108D-01 0.749D-01 0.285D+00 0.670D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=6.82D-06 DE=-2.94D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.14D+00 7.34D-01 1.20D+00 9.07D-01 CP: 9.77D-01 E= -1403.71025235233 Delta-E= -0.000000002897 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71025235233 IErMin= 7 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.394D-02-0.407D-02-0.628D-02 0.525D-01 0.284D+00 Coeff-Com: 0.677D+00 Coeff: 0.500D-03-0.394D-02-0.407D-02-0.628D-02 0.525D-01 0.284D+00 Coeff: 0.677D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=3.31D-06 DE=-2.90D-09 OVMax= 7.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.14D+00 7.34D-01 1.20D+00 9.31D-01 CP: 1.05D+00 9.81D-01 E= -1403.71025235268 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71025235268 IErMin= 8 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04 0.114D-02-0.211D-03-0.138D-01-0.161D-01 0.296D-01 Coeff-Com: 0.269D+00 0.730D+00 Coeff: 0.124D-04 0.114D-02-0.211D-03-0.138D-01-0.161D-01 0.296D-01 Coeff: 0.269D+00 0.730D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.07D-06 DE=-3.51D-10 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.14D+00 7.34D-01 1.20D+00 9.34D-01 CP: 1.08D+00 1.09D+00 9.90D-01 E= -1403.71025235270 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.71025235270 IErMin= 9 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.993D-03 0.449D-03-0.541D-02-0.140D-01-0.229D-01 Coeff-Com: 0.365D-01 0.305D+00 0.699D+00 Coeff: -0.564D-04 0.993D-03 0.449D-03-0.541D-02-0.140D-01-0.229D-01 Coeff: 0.365D-01 0.305D+00 0.699D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=5.10D-07 DE=-2.09D-11 OVMax= 1.20D-06 Error on total polarization charges = 0.00989 SCF Done: E(RM062X) = -1403.71025235 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0034 KE= 1.398970135332D+03 PE=-6.901545340766D+03 EE= 2.298739437369D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 03:06:35 2018, MaxMem= 3087007744 cpu: 10919.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:06:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48472061D+02 Leave Link 801 at Wed Feb 28 03:06:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:06:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:06:36 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:06:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:06:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41064 LenP2D= 88679. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Wed Feb 28 03:06:56 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:06:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:10:51 2018, MaxMem= 3087007744 cpu: 2824.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44402573D+00-5.02643379D-01 1.96309159D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000118851 0.011994424 -0.005619075 2 6 0.001674987 -0.001877867 -0.000406789 3 6 0.000901950 -0.001816956 0.001300111 4 6 0.002218156 -0.001507672 0.000581808 5 6 0.000407848 -0.000153806 0.001722756 6 6 0.001086462 -0.000745749 0.000651525 7 6 0.000405610 -0.000143042 0.001758505 8 8 -0.009541825 -0.007949903 -0.005774875 9 14 -0.012201808 0.007015729 0.001726919 10 1 -0.000766106 0.001336044 -0.000710848 11 6 0.002840477 0.000140039 0.002392481 12 6 0.003803837 -0.002712838 0.001871433 13 6 -0.000193929 0.000623352 0.000612609 14 6 0.000367464 -0.000297338 -0.000175690 15 6 0.000394682 0.000500921 -0.000021743 16 6 0.000068064 -0.000238504 -0.000440794 17 6 0.000270289 0.000186611 -0.000127552 18 6 -0.000056560 -0.000088583 -0.000678721 19 1 0.000061381 -0.000017449 -0.000056399 20 1 -0.000004046 0.000044359 -0.000025292 21 1 -0.000002704 -0.000006906 -0.000032581 22 1 0.000007011 0.000006154 0.000020445 23 1 -0.000037662 -0.000007084 -0.000063183 24 1 0.000677449 -0.000097737 0.000283998 25 1 0.000297806 -0.000500895 0.000291270 26 6 0.000993978 -0.000496556 0.000471654 27 6 0.002296385 -0.002395736 -0.000395367 28 1 0.000018941 0.000074665 0.000148915 29 1 0.000126061 -0.000161884 0.000224166 30 1 0.000204028 -0.000047408 0.000047217 31 1 -0.000027853 -0.000023334 -0.000109821 32 1 -0.000000872 0.000076057 0.000131866 33 1 0.000255365 -0.000322717 -0.000165505 34 1 0.000607416 0.000300169 0.000466302 35 1 0.000200552 -0.000484649 0.000381722 36 1 0.000050842 0.000083625 0.000171832 37 1 0.000066350 0.000007121 -0.000032406 38 1 0.000123144 -0.000152443 -0.000111983 39 8 0.002097744 -0.001093353 0.000096347 40 1 0.000317273 0.000528645 -0.000608999 41 1 -0.000127041 0.000422497 0.000203745 ------------------------------------------------------------------- Cartesian Forces: Max 0.012201808 RMS 0.002314157 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:10:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 300 Point Number: 21 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.923837 -0.216538 -1.219634 2 6 1.813135 -0.406676 0.582067 3 6 2.877075 -0.804850 1.383357 4 6 0.593062 -0.079975 1.178619 5 6 2.719073 -0.894716 2.757320 6 6 0.431572 -0.175985 2.551512 7 6 1.496503 -0.586358 3.340600 8 8 -0.776978 0.096963 -1.772900 9 14 -2.298034 0.576529 -1.569528 10 1 0.096908 0.537467 -1.715838 11 6 1.788976 -1.891339 -2.009792 12 6 3.678616 0.045619 -1.708990 13 6 -2.709018 1.041924 0.191811 14 6 -3.362607 0.161480 1.058274 15 6 -2.328797 2.289696 0.692693 16 6 -3.617434 0.511501 2.378967 17 6 -2.576144 2.644926 2.011934 18 6 -3.220995 1.752864 2.858863 19 1 -3.680032 -0.807576 0.690914 20 1 -1.827360 3.001973 0.043840 21 1 -4.127069 -0.184331 3.033929 22 1 -2.269152 3.616589 2.378010 23 1 -3.418270 2.026716 3.887894 24 1 3.662787 0.808139 -2.490017 25 1 4.290461 0.432077 -0.894380 26 6 2.968871 -1.931832 -2.986679 27 6 4.161347 -1.289442 -2.274535 28 1 1.378885 -0.661116 4.414166 29 1 3.833000 -1.050119 0.934546 30 1 -0.235877 0.249248 0.570418 31 1 3.186849 -2.951878 -3.305729 32 1 2.726421 -1.353212 -3.882484 33 1 4.475141 -1.940859 -1.453756 34 1 1.864391 -2.684809 -1.264180 35 1 0.821980 -1.972963 -2.502783 36 1 3.549912 -1.208708 3.376397 37 1 -0.522976 0.076648 2.996999 38 1 5.016607 -1.164556 -2.940380 39 8 -3.301963 -0.669552 -1.935030 40 1 -2.965245 -1.375718 -2.490074 41 1 -2.574373 1.739019 -2.440606 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11641 NET REACTION COORDINATE UP TO THIS POINT = 2.44367 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. Point Number 22 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:10:52 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.923923 -0.212659 -1.221430 2 6 0 1.814550 -0.408128 0.581727 3 6 0 2.877839 -0.806382 1.384413 4 6 0 0.594898 -0.081241 1.179073 5 6 0 2.719431 -0.894902 2.758727 6 6 0 0.432509 -0.176641 2.552035 7 6 0 1.496880 -0.586481 3.342048 8 8 0 -0.782730 0.092011 -1.776545 9 14 0 -2.302390 0.579008 -1.568966 10 1 0 0.085017 0.547580 -1.722858 11 6 0 1.791377 -1.891070 -2.007776 12 6 0 3.681841 0.043378 -1.707399 13 6 0 -2.709229 1.042494 0.192313 14 6 0 -3.362299 0.161257 1.058138 15 6 0 -2.328477 2.290145 0.692697 16 6 0 -3.617363 0.511307 2.378618 17 6 0 -2.575890 2.645097 2.011863 18 6 0 -3.221039 1.752801 2.858313 19 1 0 -3.679409 -0.807719 0.690345 20 1 0 -1.827416 3.002444 0.043594 21 1 0 -4.127075 -0.184394 3.033640 22 1 0 -2.269042 3.616660 2.378283 23 1 0 -3.418665 2.026656 3.887274 24 1 0 3.669732 0.807288 -2.487187 25 1 0 4.293363 0.427107 -0.891250 26 6 0 2.969713 -1.932234 -2.986260 27 6 0 4.163284 -1.291487 -2.274817 28 1 0 1.379117 -0.660352 4.415655 29 1 0 3.834273 -1.051760 0.936711 30 1 0 -0.233897 0.248646 0.570857 31 1 0 3.186451 -2.952156 -3.306669 32 1 0 2.726523 -1.352516 -3.881208 33 1 0 4.477706 -1.944132 -1.455293 34 1 0 1.870461 -2.681639 -1.259387 35 1 0 0.823821 -1.977551 -2.498908 36 1 0 3.550451 -1.207999 3.378035 37 1 0 -0.522287 0.076636 2.996652 38 1 0 5.017876 -1.166066 -2.941429 39 8 0 -3.300873 -0.670225 -1.934990 40 1 0 -2.961791 -1.370465 -2.496240 41 1 0 -2.575980 1.743273 -2.438501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817016 0.000000 3 C 2.837760 1.390501 0.000000 4 C 2.746997 1.396864 2.404125 0.000000 5 C 4.115816 2.407298 1.386242 2.769656 0.000000 6 C 4.057666 2.417796 2.782006 1.385820 2.405958 7 C 4.598635 2.784259 2.405773 2.397353 1.389251 8 O 2.779739 3.543650 4.919201 3.265510 5.814450 9 Si 4.313843 4.748591 6.121808 4.047459 6.791173 10 H 2.052064 3.035749 4.391833 3.012739 5.394951 11 C 1.858218 2.984155 3.723424 3.855262 4.957134 12 C 1.841737 2.988433 3.305724 4.228057 4.663998 13 C 5.004016 4.766605 6.004563 3.626807 6.309544 14 C 5.768916 5.229812 6.323141 3.966464 6.402728 15 C 5.292524 4.945469 6.096940 3.795544 6.316200 16 C 6.647580 5.794813 6.701671 4.419634 6.502066 17 C 6.234523 5.535652 6.484564 4.263843 6.413254 18 C 6.854048 5.933769 6.776291 4.554661 6.504570 19 H 5.950320 5.509543 6.593879 4.363064 6.725397 20 H 5.099972 5.018517 6.200353 4.082405 6.575338 21 H 7.397364 6.431550 7.223271 5.074158 6.888762 22 H 6.723285 6.008515 6.858677 4.828532 6.736749 23 H 7.723771 6.651417 7.344139 5.280745 6.890961 24 H 2.385431 3.786446 4.268526 4.866781 5.596440 25 H 2.476402 3.001965 2.950227 4.268875 4.188949 26 C 2.676797 4.048189 4.514285 5.139642 5.843250 27 C 2.699673 3.802199 3.908665 5.111500 5.251529 28 H 5.681019 3.866811 3.384660 3.380212 2.144031 29 H 3.001850 2.149315 1.084164 3.390309 2.141779 30 H 2.842760 2.151188 3.384946 1.079654 3.849237 31 H 3.667021 4.844978 5.167769 5.922852 6.421793 32 H 3.002975 4.652027 5.296029 5.636170 6.655689 33 H 3.094269 3.687975 3.452242 5.048410 4.685123 34 H 2.469850 2.926035 3.394271 3.786188 4.478663 35 H 2.440701 3.596519 4.546516 4.144387 5.692820 36 H 4.979094 3.387105 2.142016 3.852313 1.082666 37 H 4.884655 3.395242 3.865216 2.139304 3.392526 38 H 3.666050 4.821659 4.839631 6.141507 6.152085 39 O 5.293111 5.707023 7.015230 5.022083 7.637114 40 H 5.180333 5.763107 7.034126 5.274472 7.753523 41 H 5.055300 5.746918 7.131589 5.144916 7.874803 6 7 8 9 10 6 C 0.000000 7 C 1.387435 0.000000 8 O 4.503952 5.644198 0.000000 9 Si 5.003332 6.317506 1.609230 0.000000 10 H 4.349708 5.378915 0.981535 2.392569 0.000000 11 C 5.057437 5.514463 3.257623 4.801330 2.989959 12 C 5.361842 5.537842 4.465371 6.009749 3.632024 13 C 4.114013 5.501431 2.913969 1.866129 3.423541 14 C 4.092245 5.420976 3.833327 2.863494 4.446029 15 C 4.143092 5.470593 3.649422 2.836158 3.833588 16 C 4.111546 5.318723 5.047408 4.161389 5.525490 17 C 4.159863 5.366558 4.907719 4.143171 5.042633 18 C 4.143062 5.288194 5.494132 4.671457 5.776651 19 H 4.557633 5.820176 3.909707 2.987253 4.672397 20 H 4.637469 5.900095 3.588160 2.949405 3.578283 21 H 4.584954 5.646738 5.865059 5.009614 6.395449 22 H 4.660225 5.725155 5.647553 4.980884 5.637393 23 H 4.633456 5.593598 6.539866 5.754330 6.777687 24 H 6.069720 6.375254 4.565200 6.046609 3.674483 25 H 5.208351 5.173827 5.163599 6.632219 4.291417 26 C 6.339734 6.635343 4.431908 6.009171 4.008383 27 C 6.201618 6.257469 5.159981 6.767712 4.507670 28 H 2.145489 1.082570 6.601741 7.134788 6.388673 29 H 3.866148 3.386080 5.476010 6.826159 4.867043 30 H 2.133081 3.372318 2.415791 2.994436 2.334994 31 H 7.043585 7.256481 5.230930 6.753969 4.937155 32 H 6.930498 7.367107 4.339484 5.862356 3.904663 33 H 5.962074 5.808875 5.649891 7.235251 5.057265 34 H 4.782224 5.069759 3.872985 5.304747 3.718934 35 H 5.376656 6.041925 2.717702 4.144151 2.743059 36 H 3.386376 2.145865 6.858293 7.869051 6.411739 37 H 1.083268 2.153151 4.780322 4.926054 4.781671 38 H 7.223759 7.226023 6.048698 7.649525 5.362331 39 O 5.857914 7.132501 2.635744 1.640586 3.604483 40 H 6.199320 7.387827 2.721232 2.257231 3.682398 41 H 6.135351 7.445179 2.525984 1.478667 3.003786 11 12 13 14 15 11 C 0.000000 12 C 2.721428 0.000000 13 C 5.805312 6.741877 0.000000 14 C 6.338159 7.568487 1.397402 0.000000 15 C 6.461294 6.850718 1.397137 2.394682 0.000000 16 C 7.366569 8.378118 2.426272 1.389698 2.769083 17 C 7.470431 7.730527 2.428350 2.774436 1.388309 18 C 7.879146 8.450894 2.806073 2.406990 2.403185 19 H 6.195402 7.788552 2.147690 1.083856 3.379613 20 H 6.422637 6.494148 2.154325 3.384895 1.086171 21 H 7.959691 9.138298 3.404215 2.146384 3.852052 22 H 8.127705 8.054448 3.405666 3.857176 2.145780 23 H 8.788898 9.254779 3.889038 3.389233 3.385743 24 H 3.322528 1.091685 6.922874 7.901655 6.949032 25 H 3.588942 1.089636 7.112602 7.904426 7.058935 26 C 1.532188 2.458792 7.155607 7.799631 7.709347 27 C 2.461047 1.528273 7.665875 8.357838 7.986062 28 H 6.553251 6.579481 6.119713 5.867623 6.025953 29 H 3.680742 2.865987 6.910676 7.299096 7.014796 30 H 3.915287 4.534930 2.626929 3.167330 2.927427 31 H 2.181572 3.431661 7.934680 8.463510 8.595992 32 H 2.162010 2.754378 7.202572 7.985136 7.729335 33 H 2.743067 2.155726 7.955286 8.497981 8.298620 34 H 1.091484 3.302654 6.078664 6.390208 6.794141 35 H 1.088511 3.588721 5.370827 5.894971 6.191653 36 H 5.706827 5.238783 7.375442 7.419090 7.349139 37 H 5.853991 6.309033 3.685094 3.439573 3.670170 38 H 3.436223 2.184164 8.625904 9.380067 8.895008 39 O 5.237057 7.022771 2.794434 3.107081 4.076038 40 H 4.806478 6.838060 3.621391 3.891038 4.895965 41 H 5.698051 6.525678 2.725808 3.917596 3.188218 16 17 18 19 20 16 C 0.000000 17 C 2.402548 0.000000 18 C 1.388699 1.388844 0.000000 19 H 2.143349 3.858252 3.386215 0.000000 20 H 3.855128 2.135883 3.380302 4.285500 0.000000 21 H 1.082986 3.384704 2.145778 2.465759 4.938091 22 H 3.385437 1.082752 2.147254 4.940991 2.454194 23 H 2.147511 2.147069 1.082965 4.280423 4.272952 24 H 8.767293 7.913709 8.772177 8.167915 6.437561 25 H 8.560298 7.780372 8.501937 8.221395 6.705985 26 C 8.839818 8.757106 9.277065 7.680676 7.519542 27 C 9.243538 8.904426 9.494469 8.398456 7.726666 28 H 5.521514 5.687381 5.423104 6.283975 6.543153 29 H 7.749139 7.477493 7.831701 7.521680 7.020609 30 H 3.845105 3.647521 4.051907 3.605792 3.225013 31 H 9.518926 9.634345 10.059799 8.228898 8.474690 32 H 9.105172 8.878332 9.509870 7.888718 7.423483 33 H 9.287529 9.101396 9.567925 8.510801 8.152904 34 H 7.317527 7.671065 7.908419 6.173661 6.905132 35 H 7.050446 7.298902 7.679599 5.640827 6.188193 36 H 7.438576 7.365110 7.408747 7.723651 7.600512 37 H 3.185969 3.432796 3.179926 4.008560 4.357094 38 H 10.280264 9.834905 10.489829 9.431912 8.552477 39 O 4.483682 5.205248 5.371516 2.656046 4.424292 40 H 5.266411 6.049517 6.204292 3.314511 5.182653 41 H 5.080045 4.540818 5.335957 4.185068 2.882127 21 22 23 24 25 21 H 0.000000 22 H 4.281330 0.000000 23 H 2.473717 2.475238 0.000000 24 H 9.604851 8.175230 9.610722 0.000000 25 H 9.310341 7.995514 9.212395 1.755127 0.000000 26 C 9.468819 9.328081 10.184776 2.871251 3.421638 27 C 9.906332 9.333598 10.318304 2.166461 2.210146 28 H 5.696898 5.979363 5.524302 7.419577 6.151312 29 H 8.278435 7.818102 8.413535 3.899515 2.395674 30 H 4.627056 4.330371 4.929775 4.990194 4.760850 31 H 10.067158 10.258187 10.962159 3.877954 4.298711 32 H 9.805684 9.424945 10.465727 2.738191 3.816005 33 H 9.863541 9.546586 10.327771 3.047613 2.444361 34 H 7.786960 8.368792 8.753914 4.113086 3.958570 35 H 7.637792 8.040397 8.649606 3.981794 4.517152 36 H 7.753114 7.625178 7.700058 6.202938 4.631661 37 H 3.614415 3.995660 3.603441 6.941136 6.199120 38 H 10.967919 10.211413 11.313703 2.432685 2.695617 39 O 5.060230 6.168174 6.417616 7.146838 7.743768 40 H 5.774445 7.008015 7.245579 6.979956 7.644901 41 H 6.005508 5.177373 6.387946 6.315643 7.163389 26 27 28 29 30 26 C 0.000000 27 C 1.530137 0.000000 28 H 7.676981 7.274087 0.000000 29 H 4.112469 3.237226 4.275984 0.000000 30 H 5.260460 5.459402 4.267384 4.286597 0.000000 31 H 1.090815 2.185575 8.255490 4.694406 6.081046 32 H 1.093685 2.156038 8.434011 4.952768 5.581101 33 H 2.148964 1.093813 6.761463 2.632872 5.577882 34 H 2.179920 2.867168 6.044264 3.366884 4.045329 35 H 2.201004 3.416565 7.060776 4.660836 3.936773 36 H 6.431642 5.686587 2.468049 2.462728 4.931872 37 H 7.212826 7.184339 2.484364 4.949368 2.448926 38 H 2.187235 1.091067 8.223320 4.056347 6.474464 39 O 6.482135 7.497672 7.888796 7.700814 4.065702 40 H 5.978163 7.128952 8.192804 7.620577 4.412483 41 H 6.675635 7.392850 8.270409 7.765024 4.095790 31 32 33 34 35 31 H 0.000000 32 H 1.760817 0.000000 33 H 2.472053 3.049872 0.000000 34 H 2.448749 3.061593 2.716619 0.000000 35 H 2.680364 2.433454 3.800148 1.768504 0.000000 36 H 6.918081 7.307281 4.976218 5.147782 6.524200 37 H 7.915818 7.739651 6.993086 5.607780 6.019375 38 H 2.584112 2.483596 1.762319 3.877169 4.294698 39 O 7.012423 6.370461 7.896786 5.589715 4.363508 40 H 6.399954 5.854517 7.533842 5.157484 3.833982 41 H 7.483740 6.307285 8.019859 6.382867 5.040519 36 37 38 39 40 36 H 0.000000 37 H 4.287533 0.000000 38 H 6.487735 8.215748 0.000000 39 O 8.686661 5.709591 8.394066 0.000000 40 H 8.771704 6.182001 7.994689 0.959330 0.000000 41 H 8.948478 6.044520 8.147627 2.569818 3.138080 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3982680 0.1937342 0.1450252 Leave Link 202 at Wed Feb 28 03:10:53 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1799.6868067211 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028212698 Hartrees. Nuclear repulsion after empirical dispersion term = 1799.6839854512 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3441 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 383.478 Ang**2 GePol: Cavity volume = 482.182 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145587589 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1799.6694266924 Hartrees. Leave Link 301 at Wed Feb 28 03:10:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41061 LenP2D= 88671. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.74D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 03:10:55 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:10:56 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000093 0.000023 0.000039 Rot= 1.000000 -0.000006 0.000012 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17652643417 Leave Link 401 at Wed Feb 28 03:11:03 2018, MaxMem= 3087007744 cpu: 88.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35521443. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1883 375. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-14 for 1893 1877. E= -1403.71085712413 DIIS: error= 2.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71085712413 IErMin= 1 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.69D-03 OVMax= 2.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -1403.71093258054 Delta-E= -0.000075456406 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71093258054 IErMin= 2 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 7.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.107D+01 Coeff: -0.655D-01 0.107D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=5.50D-04 DE=-7.55D-05 OVMax= 7.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.06D+00 E= -1403.71093529301 Delta-E= -0.000002712473 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71093529301 IErMin= 3 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.508D+00 0.549D+00 Coeff: -0.573D-01 0.508D+00 0.549D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.89D-04 DE=-2.71D-06 OVMax= 4.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.10D+00 6.68D-01 E= -1403.71093703511 Delta-E= -0.000001742104 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71093703511 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.145D-01 0.194D+00 0.803D+00 Coeff: -0.110D-01 0.145D-01 0.194D+00 0.803D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=3.23D-05 DE=-1.74D-06 OVMax= 1.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 1.11D+00 7.14D-01 1.13D+00 E= -1403.71093716834 Delta-E= -0.000000133221 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71093716834 IErMin= 5 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.560D-01 0.221D-01 0.362D+00 0.670D+00 Coeff: 0.199D-02-0.560D-01 0.221D-01 0.362D+00 0.670D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.95D-05 DE=-1.33D-07 OVMax= 3.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.11D+00 7.46D-01 1.17D+00 8.75D-01 E= -1403.71093719075 Delta-E= -0.000000022411 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71093719075 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.221D-01-0.241D-02 0.897D-01 0.259D+00 0.675D+00 Coeff: 0.139D-02-0.221D-01-0.241D-02 0.897D-01 0.259D+00 0.675D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=4.15D-06 DE=-2.24D-08 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.11D+00 7.50D-01 1.18D+00 9.05D-01 CP: 1.04D+00 E= -1403.71093719204 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71093719204 IErMin= 7 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.759D-03-0.357D-02-0.148D-01 0.703D-02 0.242D+00 Coeff-Com: 0.770D+00 Coeff: 0.232D-03-0.759D-03-0.357D-02-0.148D-01 0.703D-02 0.242D+00 Coeff: 0.770D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.84D-06 DE=-1.29D-09 OVMax= 4.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 7.51D-01 1.18D+00 9.25D-01 CP: 1.13D+00 1.03D+00 E= -1403.71093719218 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71093719218 IErMin= 8 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04 0.187D-02-0.132D-02-0.162D-01-0.231D-01 0.390D-01 Coeff-Com: 0.335D+00 0.665D+00 Coeff: -0.352D-04 0.187D-02-0.132D-02-0.162D-01-0.231D-01 0.390D-01 Coeff: 0.335D+00 0.665D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=7.28D-07 DE=-1.40D-10 OVMax= 1.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.11D+00 7.51D-01 1.18D+00 9.28D-01 CP: 1.15D+00 1.12D+00 1.03D+00 E= -1403.71093719205 Delta-E= 0.000000000129 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.71093719218 IErMin= 9 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04 0.942D-03-0.906D-04-0.572D-02-0.116D-01-0.121D-01 Coeff-Com: 0.558D-01 0.303D+00 0.670D+00 Coeff: -0.440D-04 0.942D-03-0.906D-04-0.572D-02-0.116D-01-0.121D-01 Coeff: 0.558D-01 0.303D+00 0.670D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.37D-07 DE= 1.29D-10 OVMax= 6.76D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71093719 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0034 KE= 1.398961328919D+03 PE=-6.900632638795D+03 EE= 2.298290945992D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Wed Feb 28 03:26:19 2018, MaxMem= 3087007744 cpu: 10915.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:26:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47564954D+02 Leave Link 801 at Wed Feb 28 03:26:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:26:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:26:20 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:26:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:26:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41061 LenP2D= 88671. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 03:26:40 2018, MaxMem= 3087007744 cpu: 236.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:26:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:30:37 2018, MaxMem= 3087007744 cpu: 2834.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41293612D+00-4.76797572D-01 1.93382916D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000494207 0.011034311 -0.005102718 2 6 0.001587904 -0.001498268 -0.000392667 3 6 0.000851431 -0.001707130 0.001135205 4 6 0.002019643 -0.001423587 0.000475678 5 6 0.000422716 -0.000242480 0.001524252 6 6 0.001070867 -0.000757135 0.000559077 7 6 0.000464746 -0.000115325 0.001591739 8 8 -0.007096667 -0.006281480 -0.005441671 9 14 -0.011475655 0.006303492 0.001368812 10 1 -0.002342950 0.000005181 -0.000772909 11 6 0.002662957 0.000429313 0.002296867 12 6 0.003630278 -0.002488039 0.001801339 13 6 -0.000313396 0.000658336 0.000558080 14 6 0.000323574 -0.000249576 -0.000121852 15 6 0.000308644 0.000518841 0.000024672 16 6 0.000081288 -0.000228694 -0.000348584 17 6 0.000281233 0.000195077 -0.000043183 18 6 -0.000064284 -0.000069653 -0.000588411 19 1 0.000058917 -0.000014396 -0.000053154 20 1 -0.000009944 0.000045816 -0.000023718 21 1 0.000001176 -0.000006685 -0.000024069 22 1 0.000011194 0.000006094 0.000029487 23 1 -0.000039354 -0.000005756 -0.000058178 24 1 0.000672480 -0.000095588 0.000289673 25 1 0.000277240 -0.000486676 0.000302479 26 6 0.000920300 -0.000451872 0.000493340 27 6 0.002169756 -0.002326487 -0.000285953 28 1 0.000026218 0.000076529 0.000141517 29 1 0.000122953 -0.000158155 0.000205649 30 1 0.000189501 -0.000064582 0.000033701 31 1 -0.000046473 -0.000029477 -0.000080617 32 1 0.000013004 0.000062496 0.000122511 33 1 0.000246333 -0.000319513 -0.000148393 34 1 0.000580828 0.000332894 0.000452009 35 1 0.000197943 -0.000415640 0.000397731 36 1 0.000053755 0.000062823 0.000151788 37 1 0.000067677 -0.000005737 -0.000035605 38 1 0.000122824 -0.000148958 -0.000095597 39 8 0.001332891 -0.001128392 -0.000008633 40 1 0.000289484 0.000583225 -0.000528133 41 1 -0.000165239 0.000404854 0.000198438 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475655 RMS 0.002067000 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:30:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 300 Point Number: 22 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.923923 -0.212659 -1.221430 2 6 1.814550 -0.408128 0.581727 3 6 2.877839 -0.806382 1.384413 4 6 0.594898 -0.081241 1.179073 5 6 2.719431 -0.894902 2.758727 6 6 0.432509 -0.176641 2.552035 7 6 1.496880 -0.586481 3.342048 8 8 -0.782730 0.092011 -1.776545 9 14 -2.302390 0.579008 -1.568966 10 1 0.085017 0.547580 -1.722858 11 6 1.791377 -1.891070 -2.007776 12 6 3.681841 0.043378 -1.707399 13 6 -2.709229 1.042494 0.192313 14 6 -3.362299 0.161257 1.058138 15 6 -2.328477 2.290145 0.692697 16 6 -3.617363 0.511307 2.378618 17 6 -2.575890 2.645097 2.011863 18 6 -3.221039 1.752801 2.858313 19 1 -3.679409 -0.807719 0.690345 20 1 -1.827416 3.002444 0.043594 21 1 -4.127075 -0.184394 3.033640 22 1 -2.269042 3.616660 2.378283 23 1 -3.418665 2.026656 3.887274 24 1 3.669732 0.807288 -2.487187 25 1 4.293363 0.427107 -0.891250 26 6 2.969713 -1.932234 -2.986260 27 6 4.163284 -1.291487 -2.274817 28 1 1.379117 -0.660352 4.415655 29 1 3.834273 -1.051760 0.936711 30 1 -0.233897 0.248646 0.570857 31 1 3.186451 -2.952156 -3.306669 32 1 2.726523 -1.352516 -3.881208 33 1 4.477706 -1.944132 -1.455293 34 1 1.870461 -2.681639 -1.259387 35 1 0.823821 -1.977551 -2.498908 36 1 3.550451 -1.207999 3.378035 37 1 -0.522287 0.076636 2.996652 38 1 5.017876 -1.166066 -2.941429 39 8 -3.300873 -0.670225 -1.934990 40 1 -2.961791 -1.370465 -2.496240 41 1 -2.575980 1.743273 -2.438501 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 2.56008 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. Point Number 23 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:30:37 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924268 -0.208959 -1.223165 2 6 0 1.815992 -0.409374 0.581353 3 6 0 2.878605 -0.807892 1.385392 4 6 0 0.596696 -0.082532 1.179464 5 6 0 2.719835 -0.895127 2.760045 6 6 0 0.433486 -0.177335 2.552504 7 6 0 1.497342 -0.586547 3.343450 8 8 0 -0.788072 0.087847 -1.780318 9 14 0 -2.306887 0.581371 -1.568461 10 1 0 0.068362 0.552954 -1.732439 11 6 0 1.793830 -1.890604 -2.005607 12 6 0 3.685170 0.041090 -1.705716 13 6 0 -2.709581 1.043074 0.192816 14 6 0 -3.362038 0.161015 1.058063 15 6 0 -2.328266 2.290616 0.692727 16 6 0 -3.617295 0.511082 2.378350 17 6 0 -2.575660 2.645266 2.011851 18 6 0 -3.221119 1.752729 2.857810 19 1 0 -3.678759 -0.807890 0.689789 20 1 0 -1.827640 3.002941 0.043322 21 1 0 -4.127052 -0.184490 3.033444 22 1 0 -2.268935 3.616711 2.378651 23 1 0 -3.419154 2.026603 3.886670 24 1 0 3.677509 0.806493 -2.484027 25 1 0 4.296443 0.421457 -0.887711 26 6 0 2.970496 -1.932651 -2.985804 27 6 0 4.165238 -1.293629 -2.275077 28 1 0 1.379487 -0.659399 4.417149 29 1 0 3.835616 -1.053511 0.938965 30 1 0 -0.231868 0.247816 0.571081 31 1 0 3.185764 -2.952527 -3.307486 32 1 0 2.726675 -1.351844 -3.879906 33 1 0 4.480474 -1.947770 -1.457026 34 1 0 1.877090 -2.677814 -1.254072 35 1 0 0.825557 -1.982000 -2.494283 36 1 0 3.551061 -1.207309 3.379606 37 1 0 -0.521552 0.076528 2.996249 38 1 0 5.019182 -1.167733 -2.942499 39 8 0 -3.300172 -0.670993 -1.934967 40 1 0 -2.957970 -1.364448 -2.502792 41 1 0 -2.578324 1.747730 -2.435949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.818838 0.000000 3 C 2.841488 1.390843 0.000000 4 C 2.747919 1.396870 2.403261 0.000000 5 C 4.119432 2.408234 1.386538 2.768803 0.000000 6 C 4.059447 2.418802 2.781791 1.385953 2.405346 7 C 4.602045 2.786057 2.406423 2.397505 1.389271 8 O 2.784834 3.550474 4.926316 3.272143 5.821215 9 Si 4.318162 4.754094 6.127368 4.052487 6.795877 10 H 2.069845 3.055146 4.412509 3.026905 5.413840 11 C 1.859344 2.981090 3.721274 3.853172 4.955795 12 C 1.842866 2.987880 3.305490 4.228264 4.663839 13 C 5.004513 4.768792 6.006342 3.629316 6.310773 14 C 5.769394 5.231117 6.323887 3.968076 6.403230 15 C 5.291745 4.947446 6.098528 3.797913 6.317127 16 C 6.648180 5.796296 6.702416 4.421247 6.502487 17 C 6.233882 5.537487 6.485812 4.265864 6.413770 18 C 6.854019 5.935439 6.777273 4.556395 6.505047 19 H 5.950800 5.510250 6.594155 4.364108 6.725740 20 H 5.098736 5.020899 6.202608 4.085140 6.576857 21 H 7.398500 6.432970 7.223846 5.075573 6.889094 22 H 6.722483 6.010513 6.860091 4.830558 6.737209 23 H 7.724009 6.653260 7.345238 5.282468 6.891515 24 H 2.386372 3.786837 4.268125 4.868567 5.595798 25 H 2.477331 3.000177 2.947637 4.267944 4.186313 26 C 2.678171 4.046957 4.514519 5.138806 5.844148 27 C 2.702772 3.802638 3.910295 5.112250 5.253613 28 H 5.684437 3.868641 3.385403 3.380553 2.144316 29 H 3.006879 2.149810 1.084203 3.389874 2.141586 30 H 2.841986 2.150752 3.384179 1.079712 3.848433 31 H 3.669187 4.844272 5.168841 5.922235 6.423778 32 H 3.001385 4.649776 5.295501 5.634287 6.655643 33 H 3.100378 3.690680 3.456103 5.051132 4.689520 34 H 2.469499 2.918619 3.386210 3.781137 4.472285 35 H 2.442658 3.593557 4.543723 4.142073 5.690127 36 H 4.982836 3.387829 2.142105 3.851495 1.082704 37 H 4.885386 3.395871 3.864987 2.139272 3.392122 38 H 3.667949 4.822143 4.841714 6.142200 6.154699 39 O 5.292911 5.707490 7.015755 5.023101 7.637661 40 H 5.177725 5.763230 7.035150 5.276169 7.755977 41 H 5.056956 5.750410 7.135259 5.147992 7.877407 6 7 8 9 10 6 C 0.000000 7 C 1.387385 0.000000 8 O 4.509532 5.650745 0.000000 9 Si 5.006759 6.321634 1.610978 0.000000 10 H 4.362038 5.394914 0.975754 2.381073 0.000000 11 C 5.055908 5.513700 3.260558 4.808081 3.003804 12 C 5.362238 5.538465 4.474108 6.017931 3.652946 13 C 4.115386 5.502759 2.915119 1.864787 3.415230 14 C 4.093145 5.421754 3.832370 2.861585 4.439387 15 C 4.144494 5.471716 3.652444 2.834598 3.826843 16 C 4.112551 5.319372 5.047589 4.159258 5.521269 17 C 4.161051 5.367226 4.910846 4.141321 5.038683 18 C 4.144213 5.288849 5.495797 4.669022 5.773260 19 H 4.558274 5.820904 3.906385 2.985259 4.664761 20 H 4.639272 5.901760 3.592234 2.948139 3.570797 21 H 4.585833 5.647262 5.864748 5.007702 6.392102 22 H 4.661341 5.725649 5.651802 4.979400 5.634769 23 H 4.634672 5.594245 6.541875 5.751894 6.775603 24 H 6.071100 6.375985 4.577452 6.058213 3.695282 25 H 5.207309 5.172404 5.173039 6.640253 4.313644 26 C 6.339591 6.636388 4.434234 6.014976 4.021385 27 C 6.203034 6.259832 5.166095 6.775200 4.526446 28 H 2.145740 1.082601 6.607971 7.138374 6.403614 29 H 3.865965 3.386316 5.484130 6.833035 4.889716 30 H 2.132953 3.372293 2.421576 2.999100 2.342958 31 H 7.043877 7.258346 5.231394 6.758836 4.948471 32 H 6.929220 7.367076 4.339864 5.866587 3.912352 33 H 5.965642 5.813483 5.657370 7.244118 5.078997 34 H 4.777699 5.065059 3.876712 5.312889 3.733389 35 H 5.374067 6.039678 2.719891 4.152135 2.753133 36 H 3.385884 2.145790 6.865151 7.873899 6.431229 37 H 1.083260 2.153171 4.784010 4.927359 4.789099 38 H 7.225272 7.228713 6.054035 7.656281 5.379184 39 O 5.858438 7.133369 2.628764 1.639925 3.589719 40 H 6.202195 7.391446 2.709167 2.254571 3.664499 41 H 6.136900 7.447238 2.527858 1.478718 2.987869 11 12 13 14 15 11 C 0.000000 12 C 2.720026 0.000000 13 C 5.806914 6.745461 0.000000 14 C 6.338627 7.570733 1.397276 0.000000 15 C 6.461833 6.853781 1.397023 2.395278 0.000000 16 C 7.366645 8.380125 2.425597 1.389554 2.769416 17 C 7.470377 7.733048 2.427724 2.774817 1.388189 18 C 7.878859 8.452946 2.804901 2.406761 2.402934 19 H 6.195697 7.790164 2.147640 1.083842 3.380026 20 H 6.423390 6.497905 2.154355 3.385354 1.086168 21 H 7.959882 9.140095 3.403720 2.146335 3.852368 22 H 8.127626 8.057201 3.405238 3.857546 2.145783 23 H 8.788552 9.256807 3.887850 3.388908 3.385412 24 H 3.324375 1.091636 6.929385 7.906849 6.954403 25 H 3.585860 1.089709 7.116061 7.906086 7.062458 26 C 1.532023 2.458666 7.156943 7.799825 7.710023 27 C 2.460197 1.528434 7.669017 8.359766 7.988759 28 H 6.552811 6.579995 6.120774 5.868440 6.026718 29 H 3.679690 2.866203 6.913177 7.300375 7.016927 30 H 3.913517 4.535386 2.629559 3.169014 2.929627 31 H 2.181754 3.431737 7.935492 8.463207 8.596324 32 H 2.161818 2.754284 7.202470 7.984028 7.728449 33 H 2.742675 2.156367 7.960153 8.501626 8.303271 34 H 1.091529 3.296297 6.080793 6.391664 6.794140 35 H 1.088444 3.590559 5.372967 5.894711 6.193454 36 H 5.705722 5.238032 7.376685 7.419757 7.349916 37 H 5.852279 6.309218 3.685230 3.439777 3.670506 38 H 3.435579 2.184141 8.628537 9.381626 8.897193 39 O 5.238444 7.025284 2.795404 3.107136 4.076825 40 H 4.806624 6.836824 3.622728 3.894867 4.895647 41 H 5.704244 6.532780 2.724734 3.916630 3.185258 16 17 18 19 20 16 C 0.000000 17 C 2.402930 0.000000 18 C 1.388713 1.388844 0.000000 19 H 2.143526 3.858622 3.386224 0.000000 20 H 3.855462 2.136017 3.380260 4.285673 0.000000 21 H 1.082968 3.384966 2.145782 2.466235 4.938405 22 H 3.385707 1.082741 2.147249 4.941351 2.454631 23 H 2.147346 2.146899 1.082949 4.280396 4.272877 24 H 8.771782 7.918089 8.776198 8.172761 6.443489 25 H 8.561685 7.783225 8.503820 8.222143 6.710833 26 C 8.839964 8.757495 9.277173 7.680342 7.520491 27 C 9.245496 8.906871 9.496583 8.399682 7.729817 28 H 5.522187 5.687658 5.423603 6.284990 6.544368 29 H 7.750205 7.479071 7.832909 7.522516 7.023493 30 H 3.846641 3.649239 4.053333 3.606891 3.227341 31 H 9.518767 9.634555 10.059744 8.227961 8.475243 32 H 9.103967 8.877187 9.508493 7.887178 7.422780 33 H 9.291391 9.105939 9.572149 8.513591 8.157996 34 H 7.317911 7.669969 7.907529 6.175975 6.905015 35 H 7.049606 7.299665 7.679107 5.639655 6.191004 36 H 7.439133 7.365446 7.409218 7.724308 7.601803 37 H 3.186576 3.433194 3.180641 4.008729 4.357699 38 H 10.281955 9.836980 10.491675 9.432771 8.555035 39 O 4.483589 5.205753 5.371348 2.655450 4.424903 40 H 5.270471 6.050286 6.206616 3.319920 5.180196 41 H 5.078015 4.537455 5.332644 4.184781 2.878518 21 22 23 24 25 21 H 0.000000 22 H 4.281412 0.000000 23 H 2.473468 2.474990 0.000000 24 H 9.609148 8.179435 9.614421 0.000000 25 H 9.311171 7.998935 9.214209 1.754867 0.000000 26 C 9.469034 9.328688 10.185000 2.873075 3.420812 27 C 9.908212 9.336338 10.320566 2.166115 2.209869 28 H 5.697556 5.979262 5.524760 7.419972 6.149668 29 H 8.279260 7.819797 8.414735 3.898908 2.392621 30 H 4.628454 4.332021 4.931126 4.992899 4.760654 31 H 10.067110 10.258693 10.962325 3.879450 4.297986 32 H 9.804627 9.424022 10.464455 2.740617 3.816018 33 H 9.867269 9.551461 10.332225 3.047204 2.443609 34 H 7.787759 8.367033 8.752655 4.110316 3.948794 35 H 7.636436 8.041575 8.648875 3.988663 4.517159 36 H 7.753670 7.625315 7.700597 6.201095 4.628009 37 H 3.615128 3.995957 3.604406 6.942506 6.198161 38 H 10.969607 10.213823 11.315779 2.430607 2.696299 39 O 5.060190 6.168886 6.417370 7.153493 7.745886 40 H 5.780049 7.008223 7.248251 6.981613 7.643588 41 H 6.003857 5.173894 6.384378 6.326427 7.170666 26 27 28 29 30 26 C 0.000000 27 C 1.529997 0.000000 28 H 7.678293 7.276575 0.000000 29 H 4.114016 3.239811 4.276174 0.000000 30 H 5.259373 5.459964 4.267521 4.286399 0.000000 31 H 1.090856 2.185676 8.257787 4.696905 6.079942 32 H 1.093711 2.155998 8.434187 4.953813 5.578815 33 H 2.148820 1.093838 6.766236 2.637482 5.580322 34 H 2.179380 2.862524 6.040228 3.359107 4.042054 35 H 2.201088 3.416925 7.058611 4.659371 3.935312 36 H 6.432854 5.688594 2.468286 2.461982 4.931100 37 H 7.212222 7.185416 2.484852 4.949174 2.448407 38 H 2.187257 1.091110 8.226190 4.059511 6.474763 39 O 6.482076 7.499046 7.889785 7.702290 4.066814 40 H 5.975187 7.127198 8.197328 7.622019 4.413584 41 H 6.681088 7.399417 8.271848 7.770175 4.098515 31 32 33 34 35 31 H 0.000000 32 H 1.760856 0.000000 33 H 2.471844 3.049801 0.000000 34 H 2.450429 3.061861 2.711414 0.000000 35 H 2.678395 2.435425 3.799407 1.768616 0.000000 36 H 6.920724 7.307599 4.980472 5.141550 6.521586 37 H 7.915582 7.737747 6.996407 5.604026 6.016492 38 H 2.584595 2.483589 1.762184 3.873483 4.295395 39 O 7.011175 6.369398 7.899180 5.594192 4.364998 40 H 6.396483 5.849084 7.534211 5.163529 3.833603 41 H 7.488438 6.311528 8.027555 6.390069 5.049821 36 37 38 39 40 36 H 0.000000 37 H 4.287350 0.000000 38 H 6.490451 8.216851 0.000000 39 O 8.687445 5.709326 8.394851 0.000000 40 H 8.774666 6.184820 7.991682 0.959378 0.000000 41 H 8.951105 6.044171 8.153441 2.573377 3.135960 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3979995 0.1936279 0.1449366 Leave Link 202 at Wed Feb 28 03:30:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1799.2458426980 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028202086 Hartrees. Nuclear repulsion after empirical dispersion term = 1799.2430224894 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3440 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.76% GePol: Cavity surface area = 383.552 Ang**2 GePol: Cavity volume = 482.310 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145571978 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1799.2284652916 Hartrees. Leave Link 301 at Wed Feb 28 03:30:38 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41058 LenP2D= 88660. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.75D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 03:30:41 2018, MaxMem= 3087007744 cpu: 31.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:30:41 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000071 -0.000003 0.000035 Rot= 1.000000 -0.000003 0.000011 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17704572598 Leave Link 401 at Wed Feb 28 03:30:48 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35500800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1833 347. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-14 for 1619 1576. E= -1403.71146678253 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71146678253 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-05 BMatP= 8.90D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.73D-03 OVMax= 2.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 E= -1403.71155896410 Delta-E= -0.000092181569 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71155896410 IErMin= 2 ErrMin= 7.74D-05 ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 8.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01 0.988D+00 Coeff: 0.120D-01 0.988D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=7.79D-04 DE=-9.22D-05 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 1.09D+00 E= -1403.71156157885 Delta-E= -0.000002614748 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71156157885 IErMin= 3 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-06 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.541D+00 0.523D+00 Coeff: -0.640D-01 0.541D+00 0.523D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=4.22D-04 DE=-2.61D-06 OVMax= 3.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.13D+00 6.43D-01 E= -1403.71156653039 Delta-E= -0.000004951541 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71156653039 IErMin= 4 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.182D-01 0.973D-01 0.898D+00 Coeff: -0.138D-01 0.182D-01 0.973D-01 0.898D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=5.32D-05 DE=-4.95D-06 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 1.15D+00 6.97D-01 1.11D+00 E= -1403.71156663825 Delta-E= -0.000000107861 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71156663825 IErMin= 5 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03-0.368D-01-0.385D-02 0.351D+00 0.690D+00 Coeff: -0.395D-03-0.368D-01-0.385D-02 0.351D+00 0.690D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.89D-05 DE=-1.08D-07 OVMax= 4.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.15D+00 7.11D-01 1.17D+00 8.94D-01 E= -1403.71156665845 Delta-E= -0.000000020198 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71156665845 IErMin= 6 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.172D-01-0.117D-01 0.477D-01 0.314D+00 0.666D+00 Coeff: 0.127D-02-0.172D-01-0.117D-01 0.477D-01 0.314D+00 0.666D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=7.94D-06 DE=-2.02D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.15D+00 7.14D-01 1.18D+00 9.22D-01 CP: 9.28D-01 E= -1403.71156666170 Delta-E= -0.000000003251 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71156666170 IErMin= 7 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.403D-02-0.437D-02-0.102D-01 0.736D-01 0.281D+00 Coeff-Com: 0.664D+00 Coeff: 0.526D-03-0.403D-02-0.437D-02-0.102D-01 0.736D-01 0.281D+00 Coeff: 0.664D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=3.57D-06 DE=-3.25D-09 OVMax= 6.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.15D+00 7.14D-01 1.19D+00 9.49D-01 CP: 9.87D-01 9.63D-01 E= -1403.71156666204 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71156666204 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04 0.106D-02-0.257D-04-0.130D-01-0.165D-01 0.188D-01 Coeff-Com: 0.269D+00 0.741D+00 Coeff: 0.138D-04 0.106D-02-0.257D-04-0.130D-01-0.165D-01 0.188D-01 Coeff: 0.269D+00 0.741D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.05D-06 DE=-3.35D-10 OVMax= 2.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.15D+00 7.15D-01 1.19D+00 9.52D-01 CP: 1.02D+00 1.07D+00 9.47D-01 E= -1403.71156666198 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.71156666204 IErMin= 9 ErrMin= 4.64D-08 ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.935D-03 0.499D-03-0.473D-02-0.157D-01-0.232D-01 Coeff-Com: 0.470D-01 0.308D+00 0.687D+00 Coeff: -0.528D-04 0.935D-03 0.499D-03-0.473D-02-0.157D-01-0.232D-01 Coeff: 0.470D-01 0.308D+00 0.687D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=5.35D-07 DE= 5.87D-11 OVMax= 9.43D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71156666 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 KE= 1.398963851128D+03 PE=-6.899751056241D+03 EE= 2.297847173160D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 03:46:00 2018, MaxMem= 3087007744 cpu: 10866.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 03:46:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47210861D+02 Leave Link 801 at Wed Feb 28 03:46:00 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 03:46:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 03:46:01 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 03:46:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 03:46:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41058 LenP2D= 88660. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 03:46:21 2018, MaxMem= 3087007744 cpu: 236.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 03:46:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 03:50:17 2018, MaxMem= 3087007744 cpu: 2827.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.36770636D+00-4.49485730D-01 1.88704172D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000917437 0.010283760 -0.004665426 2 6 0.001579859 -0.001230956 -0.000349215 3 6 0.000813749 -0.001592690 0.001017975 4 6 0.001882511 -0.001353633 0.000376520 5 6 0.000441660 -0.000314192 0.001357362 6 6 0.001045874 -0.000765015 0.000466241 7 6 0.000515055 -0.000088315 0.001439957 8 8 -0.009904296 -0.007277837 -0.005407897 9 14 -0.010759813 0.005672495 0.001089247 10 1 0.000789273 0.001555743 -0.000570567 11 6 0.002605969 0.000599337 0.002319741 12 6 0.003605010 -0.002404269 0.001853061 13 6 -0.000371993 0.000647672 0.000503842 14 6 0.000283168 -0.000205683 -0.000085061 15 6 0.000227604 0.000536113 0.000048448 16 6 0.000089004 -0.000213142 -0.000271409 17 6 0.000280127 0.000196583 0.000023970 18 6 -0.000069865 -0.000057692 -0.000506295 19 1 0.000052602 -0.000013267 -0.000036557 20 1 -0.000013572 0.000043823 -0.000012786 21 1 0.000004864 -0.000008351 -0.000015442 22 1 0.000015019 0.000003164 0.000031637 23 1 -0.000037158 -0.000003689 -0.000043469 24 1 0.000624217 -0.000059262 0.000274574 25 1 0.000237942 -0.000465559 0.000277687 26 6 0.000838283 -0.000416242 0.000513479 27 6 0.002095254 -0.002284101 -0.000210238 28 1 0.000032523 0.000076220 0.000108765 29 1 0.000094056 -0.000144375 0.000168743 30 1 0.000148352 -0.000055083 0.000029019 31 1 -0.000056032 -0.000029098 -0.000056980 32 1 0.000015785 0.000054666 0.000102745 33 1 0.000207392 -0.000276629 -0.000133585 34 1 0.000530354 0.000295030 0.000395930 35 1 0.000157909 -0.000386787 0.000359047 36 1 0.000044449 0.000041373 0.000121224 37 1 0.000057830 -0.000017432 -0.000027517 38 1 0.000101651 -0.000146161 -0.000081253 39 8 0.000788511 -0.001037311 -0.000076016 40 1 0.000231456 0.000522566 -0.000504931 41 1 -0.000142019 0.000318223 0.000175429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759813 RMS 0.002082030 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 03:50:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 300 Point Number: 23 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924268 -0.208959 -1.223165 2 6 1.815992 -0.409374 0.581353 3 6 2.878605 -0.807892 1.385392 4 6 0.596696 -0.082532 1.179464 5 6 2.719835 -0.895127 2.760045 6 6 0.433486 -0.177335 2.552504 7 6 1.497342 -0.586547 3.343450 8 8 -0.788072 0.087847 -1.780318 9 14 -2.306887 0.581371 -1.568461 10 1 0.068362 0.552954 -1.732439 11 6 1.793830 -1.890604 -2.005607 12 6 3.685170 0.041090 -1.705716 13 6 -2.709581 1.043074 0.192816 14 6 -3.362038 0.161015 1.058063 15 6 -2.328266 2.290616 0.692727 16 6 -3.617295 0.511082 2.378350 17 6 -2.575660 2.645266 2.011851 18 6 -3.221119 1.752729 2.857810 19 1 -3.678759 -0.807890 0.689789 20 1 -1.827640 3.002941 0.043322 21 1 -4.127052 -0.184490 3.033444 22 1 -2.268935 3.616711 2.378651 23 1 -3.419154 2.026603 3.886670 24 1 3.677509 0.806493 -2.484027 25 1 4.296443 0.421457 -0.887711 26 6 2.970496 -1.932651 -2.985804 27 6 4.165238 -1.293629 -2.275077 28 1 1.379487 -0.659399 4.417149 29 1 3.835616 -1.053511 0.938965 30 1 -0.231868 0.247816 0.571081 31 1 3.185764 -2.952527 -3.307486 32 1 2.726675 -1.351844 -3.879906 33 1 4.480474 -1.947770 -1.457026 34 1 1.877090 -2.677814 -1.254072 35 1 0.825557 -1.982000 -2.494283 36 1 3.551061 -1.207309 3.379606 37 1 -0.521552 0.076528 2.996249 38 1 5.019182 -1.167733 -2.942499 39 8 -3.300172 -0.670993 -1.934967 40 1 -2.957970 -1.364448 -2.502792 41 1 -2.578324 1.747730 -2.435949 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11629 NET REACTION COORDINATE UP TO THIS POINT = 2.67637 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. Point Number 24 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 03:50:17 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924590 -0.205113 -1.224858 2 6 0 1.817498 -0.410408 0.581026 3 6 0 2.879400 -0.809417 1.386316 4 6 0 0.598465 -0.083803 1.179790 5 6 0 2.720277 -0.895509 2.761290 6 6 0 0.434511 -0.178105 2.552924 7 6 0 1.497874 -0.586653 3.344774 8 8 0 -0.794222 0.082823 -1.784144 9 14 0 -2.311211 0.583626 -1.568092 10 1 0 0.060962 0.561236 -1.739105 11 6 0 1.796313 -1.889887 -2.003432 12 6 0 3.688631 0.038869 -1.703942 13 6 0 -2.709973 1.043761 0.193275 14 6 0 -3.361758 0.160870 1.057987 15 6 0 -2.328047 2.291162 0.692805 16 6 0 -3.617185 0.510901 2.378108 17 6 0 -2.575352 2.645471 2.011918 18 6 0 -3.221167 1.752694 2.857363 19 1 0 -3.678117 -0.807993 0.689327 20 1 0 -1.827796 3.003523 0.043172 21 1 0 -4.126954 -0.184574 3.033284 22 1 0 -2.268689 3.616772 2.379117 23 1 0 -3.419586 2.026559 3.886155 24 1 0 3.685178 0.805892 -2.480748 25 1 0 4.299309 0.416026 -0.884028 26 6 0 2.971323 -1.933007 -2.985284 27 6 0 4.167238 -1.295819 -2.275214 28 1 0 1.379918 -0.658508 4.418513 29 1 0 3.836819 -1.055284 0.940890 30 1 0 -0.230088 0.247017 0.571433 31 1 0 3.185011 -2.952914 -3.308008 32 1 0 2.726990 -1.351252 -3.878679 33 1 0 4.482991 -1.951183 -1.458409 34 1 0 1.883415 -2.674127 -1.249133 35 1 0 0.827381 -1.986317 -2.489957 36 1 0 3.551654 -1.207011 3.380995 37 1 0 -0.520792 0.076207 2.995871 38 1 0 5.020519 -1.169458 -2.943376 39 8 0 -3.299895 -0.671634 -1.935039 40 1 0 -2.954862 -1.358709 -2.509130 41 1 0 -2.580342 1.751677 -2.433979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820668 0.000000 3 C 2.845185 1.391164 0.000000 4 C 2.748756 1.396865 2.402464 0.000000 5 C 4.123002 2.409125 1.386826 2.768049 0.000000 6 C 4.061121 2.419710 2.781549 1.386099 2.404748 7 C 4.605345 2.787745 2.407030 2.397697 1.389285 8 O 2.790636 3.557863 4.933904 3.279061 5.828362 9 Si 4.322260 4.759522 6.132825 4.057404 6.800534 10 H 2.079628 3.067983 4.426120 3.037257 5.426566 11 C 1.860402 2.978041 3.718989 3.850932 4.954298 12 C 1.844150 2.987317 3.305168 4.228485 4.663590 13 C 5.004994 4.771053 6.008220 3.631855 6.312138 14 C 5.769819 5.232451 6.324660 3.969644 6.403775 15 C 5.290912 4.949396 6.100169 3.800274 6.318155 16 C 6.648708 5.797766 6.703172 4.422821 6.502941 17 C 6.233140 5.539223 6.487061 4.267844 6.414343 18 C 6.853930 5.937075 6.778297 4.558131 6.505610 19 H 5.951294 5.511042 6.594454 4.365107 6.726079 20 H 5.097416 5.023184 6.204856 4.087814 6.578418 21 H 7.399553 6.434367 7.224398 5.076926 6.889410 22 H 6.721535 6.012340 6.861460 4.832516 6.737694 23 H 7.724186 6.655054 7.346373 5.284201 6.892150 24 H 2.387270 3.787093 4.267632 4.870204 5.595066 25 H 2.478158 2.998126 2.944879 4.266781 4.183517 26 C 2.679621 4.045762 4.514620 5.137884 5.844874 27 C 2.705985 3.803069 3.911765 5.112941 5.255503 28 H 5.687695 3.870315 3.386066 3.380870 2.144556 29 H 3.011623 2.150122 1.084207 3.389363 2.141507 30 H 2.841430 2.150560 3.383638 1.079834 3.847791 31 H 3.671319 4.843450 5.169589 5.921346 6.425361 32 H 3.000040 4.647723 5.294996 5.632508 6.655594 33 H 3.106239 3.692985 3.459421 5.053389 4.693343 34 H 2.469477 2.911744 3.378568 3.776313 4.466242 35 H 2.444796 3.590927 4.541076 4.139928 5.687576 36 H 4.986484 3.388466 2.142137 3.850744 1.082708 37 H 4.886061 3.396450 3.864752 2.139273 3.391724 38 H 3.669883 4.822542 4.843579 6.142777 6.157060 39 O 5.293132 5.708462 7.016700 5.024432 7.638593 40 H 5.175828 5.764006 7.036678 5.278224 7.758807 41 H 5.058202 5.753769 7.138812 5.151031 7.880036 6 7 8 9 10 6 C 0.000000 7 C 1.387328 0.000000 8 O 4.515310 5.657535 0.000000 9 Si 5.010189 6.325736 1.612059 0.000000 10 H 4.371233 5.406310 0.980943 2.378435 0.000000 11 C 5.054214 5.512784 3.263517 4.814513 3.014849 12 C 5.362581 5.538973 4.483786 6.026053 3.665254 13 C 4.116877 5.504196 2.916108 1.863639 3.412477 14 C 4.094069 5.422566 3.830932 2.859837 4.438359 15 C 4.145968 5.472882 3.655770 2.833305 3.822851 16 C 4.113579 5.320047 5.047446 4.157326 5.521118 17 C 4.162277 5.367896 4.914232 4.139741 5.036305 18 C 4.145437 5.289562 5.497464 4.666840 5.772301 19 H 4.558888 5.821621 3.902365 2.983450 4.663988 20 H 4.641082 5.903391 3.596922 2.947163 3.564924 21 H 4.586693 5.647777 5.863976 5.005968 6.393010 22 H 4.662466 5.726105 5.656464 4.978177 5.632346 23 H 4.635959 5.594944 6.543924 5.749728 6.775319 24 H 6.072309 6.376534 4.590546 6.069515 3.707402 25 H 5.205986 5.170703 5.183174 6.647932 4.326179 26 C 6.339310 6.637270 4.436850 6.020551 4.030436 27 C 6.204308 6.262002 5.172803 6.782523 4.538454 28 H 2.145927 1.082586 6.614333 7.141902 6.414334 29 H 3.865721 3.386582 5.492507 6.839538 4.904345 30 H 2.132775 3.372282 2.427745 3.003655 2.349900 31 H 7.043815 7.259829 5.231841 6.763347 4.956853 32 H 6.928004 7.367062 4.340804 5.870777 3.917026 33 H 5.968650 5.817510 5.665003 7.252480 5.093661 34 H 4.773373 5.060649 3.880303 5.320674 3.745529 35 H 5.371650 6.037608 2.721968 4.159951 2.764273 36 H 3.385400 2.145732 6.872334 7.878644 6.444149 37 H 1.083273 2.153168 4.787833 4.928776 4.795174 38 H 7.226587 7.231149 6.059971 7.662830 5.389135 39 O 5.859281 7.134580 2.621139 1.639458 3.585208 40 H 6.205326 7.395345 2.696661 2.252222 3.657093 41 H 6.138615 7.449404 2.529344 1.478693 2.979343 11 12 13 14 15 11 C 0.000000 12 C 2.718577 0.000000 13 C 5.808478 6.749176 0.000000 14 C 6.339052 7.573053 1.397157 0.000000 15 C 6.462291 6.856941 1.396927 2.395842 0.000000 16 C 7.366657 8.382177 2.424968 1.389419 2.769738 17 C 7.470205 7.735598 2.427151 2.775187 1.388076 18 C 7.878504 8.455058 2.803796 2.406538 2.402691 19 H 6.196032 7.791911 2.147641 1.083830 3.380452 20 H 6.424034 6.501734 2.154399 3.385789 1.086155 21 H 7.960005 9.141915 3.403277 2.146312 3.852684 22 H 8.127378 8.059927 3.404853 3.857906 2.145790 23 H 8.788139 9.258880 3.886748 3.388610 3.385108 24 H 3.326089 1.091680 6.935772 7.911890 6.959622 25 H 3.582637 1.089694 7.119316 7.907495 7.065719 26 C 1.531843 2.458590 7.158317 7.800018 7.710724 27 C 2.459282 1.528661 7.672229 8.361696 7.991514 28 H 6.552179 6.580345 6.121892 5.869243 6.027475 29 H 3.678214 2.866053 6.915591 7.301524 7.018961 30 H 3.911852 4.536190 2.632039 3.170412 2.931670 31 H 2.181840 3.431825 7.936197 8.462727 8.596548 32 H 2.161675 2.754391 7.202601 7.983110 7.727810 33 H 2.742088 2.156757 7.964702 8.504888 8.307554 34 H 1.091597 3.290289 6.082963 6.393110 6.794235 35 H 1.088501 3.592485 5.375312 5.894676 6.195444 36 H 5.704349 5.237133 7.378042 7.420427 7.350814 37 H 5.850430 6.309428 3.685542 3.440007 3.671009 38 H 3.434825 2.184074 8.631189 9.383137 8.899389 39 O 5.240243 7.028351 2.796481 3.107265 4.077770 40 H 4.807447 6.836487 3.624199 3.898591 4.895594 41 H 5.709769 6.539624 2.724043 3.916006 3.182997 16 17 18 19 20 16 C 0.000000 17 C 2.403310 0.000000 18 C 1.388728 1.388850 0.000000 19 H 2.143636 3.858983 3.386193 0.000000 20 H 3.855775 2.136119 3.380196 4.285890 0.000000 21 H 1.082961 3.385234 2.145788 2.466626 4.938710 22 H 3.385982 1.082729 2.147258 4.941702 2.455015 23 H 2.147201 2.146753 1.082953 4.280332 4.272795 24 H 8.776104 7.922269 8.780061 8.177537 6.449235 25 H 8.562792 7.785750 8.505424 8.222711 6.715374 26 C 8.840085 8.757860 9.277276 7.680070 7.521464 27 C 9.247425 8.909309 9.498700 8.400956 7.733025 28 H 5.522844 5.687895 5.424119 6.285928 6.545495 29 H 7.751174 7.480550 7.834078 7.523210 7.026213 30 H 3.847874 3.650732 4.054515 3.607748 3.229559 31 H 9.518392 9.634590 10.059506 8.226900 8.475717 32 H 9.102942 8.876247 9.507329 7.885886 7.422335 33 H 9.294814 9.110028 9.575941 8.516063 8.162713 34 H 7.318325 7.668976 7.906757 6.178246 6.904987 35 H 7.048994 7.300612 7.678852 5.638777 6.193965 36 H 7.439708 7.365881 7.409801 7.724887 7.603167 37 H 3.187199 3.433730 3.181480 4.008822 4.358425 38 H 10.283566 9.838999 10.493471 9.433634 8.557608 39 O 4.483559 5.206402 5.371283 2.654984 4.425740 40 H 5.274392 6.051228 6.208945 3.325133 5.178184 41 H 5.076490 4.534853 5.330005 4.184740 2.875712 21 22 23 24 25 21 H 0.000000 22 H 4.281508 0.000000 23 H 2.473231 2.474773 0.000000 24 H 9.613271 8.183390 9.617960 0.000000 25 H 9.311710 8.001968 9.215737 1.754613 0.000000 26 C 9.469198 9.329232 10.185214 2.875015 3.420055 27 C 9.910027 9.339031 10.322818 2.166059 2.209808 28 H 5.698167 5.979088 5.525236 7.420141 6.147716 29 H 8.279971 7.821370 8.415923 3.898022 2.389346 30 H 4.629529 4.333459 4.932247 4.995744 4.760501 31 H 10.066803 10.258996 10.962292 3.881127 4.297335 32 H 9.803719 9.423273 10.463396 2.743284 3.816201 33 H 9.870530 9.555831 10.336224 3.046826 2.442812 34 H 7.788550 8.365380 8.751541 4.107768 3.939402 35 H 7.635306 8.042893 8.648394 3.995437 4.517138 36 H 7.754179 7.625552 7.701257 6.199165 4.624247 37 H 3.615772 3.996389 3.605480 6.943773 6.196973 38 H 10.971177 10.216139 11.317792 2.428820 2.697187 39 O 5.060187 6.169745 6.417233 7.160455 7.748259 40 H 5.785391 7.008652 7.250909 6.984013 7.642881 41 H 6.002669 5.171228 6.381535 6.336674 7.177458 26 27 28 29 30 26 C 0.000000 27 C 1.529844 0.000000 28 H 7.679397 7.278825 0.000000 29 H 4.115134 3.241968 4.276407 0.000000 30 H 5.258496 5.460789 4.267567 4.286283 0.000000 31 H 1.090882 2.185726 8.259648 4.698828 6.078858 32 H 1.093751 2.156035 8.434328 4.954549 5.576941 33 H 2.148679 1.093788 6.770398 2.641365 5.582603 34 H 2.178767 2.858045 6.036426 3.351513 4.039114 35 H 2.201063 3.417242 7.056581 4.657709 3.934225 36 H 6.433768 5.690301 2.468550 2.461393 4.930458 37 H 7.211521 7.186405 2.485240 4.948939 2.447772 38 H 2.187228 1.091099 8.228758 4.062229 6.475273 39 O 6.482457 7.500893 7.891036 7.703949 4.068173 40 H 5.972957 7.126218 8.202002 7.623755 4.415044 41 H 6.685941 7.405556 8.273409 7.774877 4.101242 31 32 33 34 35 31 H 0.000000 32 H 1.760900 0.000000 33 H 2.471686 3.049781 0.000000 34 H 2.451701 3.062046 2.706333 0.000000 35 H 2.676179 2.437287 3.798528 1.768597 0.000000 36 H 6.922814 7.307786 4.984076 5.135517 6.518977 37 H 7.915013 7.735965 6.999198 5.600412 6.013808 38 H 2.585103 2.483569 1.762146 3.869872 4.295958 39 O 7.010227 6.368905 7.901755 5.598852 4.367005 40 H 6.393570 5.844584 7.535032 5.169801 3.834009 41 H 7.492422 6.315306 8.034524 6.396618 5.058488 36 37 38 39 40 36 H 0.000000 37 H 4.287166 0.000000 38 H 6.492815 8.217814 0.000000 39 O 8.688531 5.709339 8.396062 0.000000 40 H 8.777889 6.187788 7.989436 0.959531 0.000000 41 H 8.953721 6.044188 8.158774 2.576651 3.133753 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3977209 0.1935203 0.1448469 Leave Link 202 at Wed Feb 28 03:50:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1798.7606539765 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028192996 Hartrees. Nuclear repulsion after empirical dispersion term = 1798.7578346769 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 383.621 Ang**2 GePol: Cavity volume = 482.435 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145561699 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1798.7432785070 Hartrees. Leave Link 301 at Wed Feb 28 03:50:18 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41055 LenP2D= 88651. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.77D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 03:50:21 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 03:50:21 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000119 0.000009 0.000051 Rot= 1.000000 -0.000007 0.000014 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17743881689 Leave Link 401 at Wed Feb 28 03:50:29 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1954 1772. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-13 for 1890 1873. E= -1403.71207776106 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71207776106 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-05 BMatP= 6.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=1.43D-03 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -1403.71214121252 Delta-E= -0.000063451466 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71214121252 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 6.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-02 0.101D+01 Coeff: -0.917D-02 0.101D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=3.47D-04 DE=-6.35D-05 OVMax= 5.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 1.03D+00 E= -1403.71214276499 Delta-E= -0.000001552464 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71214276499 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.545D+00 0.511D+00 Coeff: -0.554D-01 0.545D+00 0.511D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.56D-04 DE=-1.55D-06 OVMax= 3.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.08D+00 6.05D-01 E= -1403.71214571571 Delta-E= -0.000002950726 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71214571571 IErMin= 4 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.290D-01 0.119D+00 0.864D+00 Coeff: -0.124D-01 0.290D-01 0.119D+00 0.864D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=7.02D-05 DE=-2.95D-06 OVMax= 6.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 1.08D+00 6.49D-01 1.08D+00 E= -1403.71214579618 Delta-E= -0.000000080465 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71214579618 IErMin= 5 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.411D-01-0.199D-02 0.327D+00 0.716D+00 Coeff: 0.466D-03-0.411D-01-0.199D-02 0.327D+00 0.716D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.88D-05 DE=-8.05D-08 OVMax= 2.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.08D+00 6.67D-01 1.15D+00 9.24D-01 E= -1403.71214580906 Delta-E= -0.000000012883 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71214580906 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.219D-01-0.104D-01 0.844D-01 0.338D+00 0.609D+00 Coeff: 0.119D-02-0.219D-01-0.104D-01 0.844D-01 0.338D+00 0.609D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=5.08D-06 DE=-1.29D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.16D+00 9.23D-01 CP: 9.55D-01 E= -1403.71214581096 Delta-E= -0.000000001899 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71214581096 IErMin= 7 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.296D-02-0.366D-02-0.927D-02 0.378D-01 0.221D+00 Coeff-Com: 0.757D+00 Coeff: 0.350D-03-0.296D-02-0.366D-02-0.927D-02 0.378D-01 0.221D+00 Coeff: 0.757D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.28D-06 DE=-1.90D-09 OVMax= 4.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.08D+00 6.70D-01 1.16D+00 9.49D-01 CP: 1.02D+00 9.60D-01 E= -1403.71214581105 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71214581105 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-05 0.142D-02-0.323D-03-0.144D-01-0.247D-01 0.176D-01 Coeff-Com: 0.317D+00 0.704D+00 Coeff: 0.760D-05 0.142D-02-0.323D-03-0.144D-01-0.247D-01 0.176D-01 Coeff: 0.317D+00 0.704D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=9.55D-07 DE=-9.19D-11 OVMax= 1.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.08D+00 6.70D-01 1.16D+00 9.48D-01 CP: 1.05D+00 1.02D+00 9.92D-01 E= -1403.71214581105 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.71214581105 IErMin= 9 ErrMin= 4.23D-08 ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.927D-03 0.268D-03-0.521D-02-0.146D-01-0.151D-01 Coeff-Com: 0.632D-01 0.296D+00 0.674D+00 Coeff: -0.329D-04 0.927D-03 0.268D-03-0.521D-02-0.146D-01-0.151D-01 Coeff: 0.632D-01 0.296D+00 0.674D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.47D-07 DE=-9.09D-13 OVMax= 4.70D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71214581 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0034 KE= 1.398948423109D+03 PE=-6.898776043605D+03 EE= 2.297372196178D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 04:05:40 2018, MaxMem= 3087007744 cpu: 10871.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:05:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47986171D+02 Leave Link 801 at Wed Feb 28 04:05:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:05:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:05:41 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:05:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:05:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41055 LenP2D= 88651. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 04:06:01 2018, MaxMem= 3087007744 cpu: 237.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:06:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:09:56 2018, MaxMem= 3087007744 cpu: 2817.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.35420105D+00-4.27984075D-01 1.87112750D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001287701 0.009347552 -0.004134696 2 6 0.001451886 -0.000890735 -0.000345962 3 6 0.000775553 -0.001466642 0.000851133 4 6 0.001692059 -0.001240613 0.000296692 5 6 0.000455878 -0.000389103 0.001159144 6 6 0.001014704 -0.000767531 0.000383491 7 6 0.000562710 -0.000071910 0.001256629 8 8 -0.004877066 -0.004177810 -0.004995797 9 14 -0.010134349 0.004950862 0.000782000 10 1 -0.003214993 -0.001225027 -0.000700437 11 6 0.002385821 0.000751540 0.002192876 12 6 0.003395524 -0.002163738 0.001763590 13 6 -0.000462078 0.000667606 0.000440216 14 6 0.000240241 -0.000155292 -0.000036351 15 6 0.000141669 0.000529780 0.000085057 16 6 0.000101528 -0.000192678 -0.000188888 17 6 0.000272538 0.000190372 0.000091406 18 6 -0.000069473 -0.000038718 -0.000403190 19 1 0.000048930 -0.000007593 -0.000037372 20 1 -0.000019251 0.000044243 -0.000015004 21 1 0.000008970 -0.000006761 -0.000009571 22 1 0.000017782 0.000003652 0.000038251 23 1 -0.000034534 -0.000003499 -0.000039375 24 1 0.000610122 -0.000071194 0.000280031 25 1 0.000223623 -0.000439311 0.000287731 26 6 0.000773127 -0.000362667 0.000540088 27 6 0.001940435 -0.002170506 -0.000115220 28 1 0.000036953 0.000071813 0.000106495 29 1 0.000099582 -0.000138394 0.000152453 30 1 0.000144832 -0.000072570 0.000012475 31 1 -0.000064986 -0.000031575 -0.000033875 32 1 0.000025368 0.000043246 0.000098080 33 1 0.000200493 -0.000278190 -0.000111786 34 1 0.000494639 0.000333789 0.000381508 35 1 0.000166883 -0.000300868 0.000378032 36 1 0.000049231 0.000020630 0.000104283 37 1 0.000059897 -0.000027106 -0.000033156 38 1 0.000106260 -0.000135776 -0.000062171 39 8 0.000102084 -0.001026340 -0.000184830 40 1 0.000170630 0.000585071 -0.000392528 41 1 -0.000180928 0.000311994 0.000158549 ------------------------------------------------------------------- Cartesian Forces: Max 0.010134349 RMS 0.001743714 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:09:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 300 Point Number: 24 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924590 -0.205113 -1.224858 2 6 1.817498 -0.410408 0.581026 3 6 2.879400 -0.809417 1.386316 4 6 0.598465 -0.083803 1.179790 5 6 2.720277 -0.895509 2.761290 6 6 0.434511 -0.178105 2.552924 7 6 1.497874 -0.586653 3.344774 8 8 -0.794222 0.082823 -1.784144 9 14 -2.311211 0.583626 -1.568092 10 1 0.060962 0.561236 -1.739105 11 6 1.796313 -1.889887 -2.003432 12 6 3.688631 0.038869 -1.703942 13 6 -2.709973 1.043761 0.193275 14 6 -3.361758 0.160870 1.057987 15 6 -2.328047 2.291162 0.692805 16 6 -3.617185 0.510901 2.378108 17 6 -2.575352 2.645471 2.011918 18 6 -3.221167 1.752694 2.857363 19 1 -3.678117 -0.807993 0.689327 20 1 -1.827796 3.003523 0.043172 21 1 -4.126954 -0.184574 3.033284 22 1 -2.268689 3.616772 2.379117 23 1 -3.419586 2.026559 3.886155 24 1 3.685178 0.805892 -2.480748 25 1 4.299309 0.416026 -0.884028 26 6 2.971323 -1.933007 -2.985284 27 6 4.167238 -1.295819 -2.275214 28 1 1.379918 -0.658508 4.418513 29 1 3.836819 -1.055284 0.940890 30 1 -0.230088 0.247017 0.571433 31 1 3.185011 -2.952914 -3.308008 32 1 2.726990 -1.351252 -3.878679 33 1 4.482991 -1.951183 -1.458409 34 1 1.883415 -2.674127 -1.249133 35 1 0.827381 -1.986317 -2.489957 36 1 3.551654 -1.207011 3.380995 37 1 -0.520792 0.076207 2.995871 38 1 5.020519 -1.169458 -2.943376 39 8 -3.299895 -0.671634 -1.935039 40 1 -2.954862 -1.358709 -2.509130 41 1 -2.580342 1.751677 -2.433979 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11601 NET REACTION COORDINATE UP TO THIS POINT = 2.79237 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. Point Number 25 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:09:57 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925310 -0.201725 -1.226424 2 6 0 1.818973 -0.411219 0.580623 3 6 0 2.880180 -0.810815 1.387101 4 6 0 0.600154 -0.085052 1.180038 5 6 0 2.720777 -0.895834 2.762371 6 6 0 0.435542 -0.178859 2.553255 7 6 0 1.498500 -0.586630 3.345987 8 8 0 -0.799249 0.079673 -1.788088 9 14 0 -2.315719 0.585632 -1.567744 10 1 0 0.042796 0.561863 -1.750294 11 6 0 1.798804 -1.889125 -2.001046 12 6 0 3.692131 0.036572 -1.702075 13 6 0 -2.710544 1.044352 0.193738 14 6 0 -3.361580 0.160651 1.058021 15 6 0 -2.328046 2.291667 0.692883 16 6 0 -3.617109 0.510658 2.377999 17 6 0 -2.575165 2.645633 2.012026 18 6 0 -3.221286 1.752622 2.856999 19 1 0 -3.677408 -0.808190 0.688878 20 1 0 -1.828291 3.004125 0.042952 21 1 0 -4.126818 -0.184741 3.033262 22 1 0 -2.268502 3.616765 2.379681 23 1 0 -3.420167 2.026515 3.885660 24 1 0 3.694692 0.805458 -2.476778 25 1 0 4.302629 0.408942 -0.879578 26 6 0 2.971977 -1.933392 -2.984765 27 6 0 4.169158 -1.298057 -2.275418 28 1 0 1.380588 -0.657247 4.419899 29 1 0 3.838189 -1.057313 0.943115 30 1 0 -0.228113 0.245927 0.571407 31 1 0 3.183832 -2.953395 -3.308563 32 1 0 2.727216 -1.350557 -3.877324 33 1 0 4.485945 -1.955334 -1.460391 34 1 0 1.891222 -2.669234 -1.242967 35 1 0 0.828973 -1.991066 -2.484162 36 1 0 3.552341 -1.206575 3.382360 37 1 0 -0.519982 0.075801 2.995407 38 1 0 5.021879 -1.171506 -2.944430 39 8 0 -3.300024 -0.672429 -1.935076 40 1 0 -2.951357 -1.351335 -2.516834 41 1 0 -2.583551 1.756132 -2.431102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.822255 0.000000 3 C 2.848382 1.391490 0.000000 4 C 2.749675 1.396855 2.401693 0.000000 5 C 4.126142 2.410006 1.387085 2.767343 0.000000 6 C 4.062746 2.420568 2.781284 1.386225 2.404180 7 C 4.608390 2.789393 2.407599 2.397903 1.389307 8 O 2.796045 3.564667 4.940950 3.285611 5.835141 9 Si 4.326980 4.764963 6.138285 4.062320 6.805213 10 H 2.097943 3.087858 4.447273 3.052211 5.446155 11 C 1.861010 2.974832 3.716405 3.848473 4.952454 12 C 1.845179 2.986627 3.304593 4.228674 4.663066 13 C 5.006067 4.773352 6.010154 3.634427 6.313591 14 C 5.770720 5.233839 6.325473 3.971221 6.404376 15 C 5.290726 4.951360 6.101881 3.802692 6.319300 16 C 6.649644 5.799259 6.703950 4.424397 6.503442 17 C 6.232919 5.540912 6.488325 4.269835 6.414983 18 C 6.854288 5.938713 6.779358 4.559895 6.506257 19 H 5.952027 5.511761 6.594656 4.365971 6.726353 20 H 5.096892 5.025554 6.207270 4.090638 6.580192 21 H 7.400910 6.435772 7.224946 5.078252 6.889745 22 H 6.721081 6.014043 6.862770 4.834437 6.738168 23 H 7.724804 6.656907 7.347627 5.286028 6.892975 24 H 2.389251 3.787655 4.266771 4.872523 5.593889 25 H 2.478884 2.995563 2.940918 4.265486 4.179532 26 C 2.680661 4.044554 4.514622 5.136875 5.845443 27 C 2.708724 3.803528 3.913172 5.113644 5.257273 28 H 5.690799 3.872048 3.386772 3.381299 2.144861 29 H 3.016296 2.150831 1.084281 3.389144 2.141116 30 H 2.840743 2.149997 3.382831 1.079817 3.847062 31 H 3.672991 4.842651 5.170311 5.920332 6.426836 32 H 2.998355 4.645487 5.294231 5.630525 6.655251 33 H 3.112353 3.696318 3.463613 5.056599 4.697880 34 H 2.467800 2.903332 3.368831 3.770386 4.458234 35 H 2.446548 3.587328 4.537303 4.136618 5.683710 36 H 4.989775 3.389232 2.142309 3.850123 1.082795 37 H 4.886751 3.396923 3.864433 2.139192 3.391298 38 H 3.671616 4.823136 4.845527 6.143555 6.159435 39 O 5.294134 5.709737 7.017901 5.025966 7.639762 40 H 5.173841 5.764903 7.038444 5.280489 7.762125 41 H 5.061055 5.757613 7.142846 5.154247 7.882955 6 7 8 9 10 6 C 0.000000 7 C 1.387293 0.000000 8 O 4.520930 5.664127 0.000000 9 Si 5.013633 6.329867 1.613762 0.000000 10 H 4.384455 5.423116 0.971069 2.365689 0.000000 11 C 5.052242 5.511573 3.266710 4.820942 3.025523 12 C 5.362798 5.539253 4.492410 6.034383 3.687262 13 C 4.118424 5.505708 2.917412 1.862560 3.404840 14 C 4.095013 5.423430 3.830462 2.858159 4.431408 15 C 4.147517 5.474122 3.658601 2.832162 3.818668 16 C 4.114624 5.320761 5.048007 4.155494 5.517276 17 C 4.163537 5.368587 4.917205 4.138317 5.034965 18 C 4.146718 5.290330 5.499260 4.664791 5.770554 19 H 4.559421 5.822314 3.899675 2.981489 4.654731 20 H 4.643053 5.905176 3.600563 2.946360 3.561087 21 H 4.587546 5.648320 5.864133 5.004279 6.389484 22 H 4.663555 5.726481 5.660391 4.977165 5.633047 23 H 4.637400 5.595808 6.546055 5.747658 6.775050 24 H 6.073893 6.376972 4.603973 6.082739 3.731416 25 H 5.204249 5.168142 5.192587 6.656375 4.350598 26 C 6.338892 6.638020 4.439212 6.026040 4.041079 27 C 6.205528 6.264083 5.178870 6.789898 4.556525 28 H 2.146236 1.082672 6.620713 7.145579 6.430179 29 H 3.865519 3.386662 5.500731 6.846479 4.927595 30 H 2.132745 3.372334 2.433322 3.008233 2.358708 31 H 7.043583 7.261195 5.232234 6.767587 4.965013 32 H 6.926542 7.366786 4.341246 5.874877 3.922718 33 H 5.972519 5.822323 5.672910 7.261589 5.114871 34 H 4.767838 5.054698 3.884878 5.328976 3.756867 35 H 5.367909 6.034181 2.724625 4.167527 2.770214 36 H 3.384975 2.145674 6.879266 7.883506 6.464396 37 H 1.083225 2.153136 4.791642 4.930207 4.803608 38 H 7.228027 7.233645 6.065320 7.669625 5.405719 39 O 5.860305 7.136023 2.615557 1.639056 3.568202 40 H 6.208992 7.399910 2.685223 2.248699 3.634951 41 H 6.140270 7.451606 2.531347 1.478916 2.964368 11 12 13 14 15 11 C 0.000000 12 C 2.717053 0.000000 13 C 5.810042 6.753071 0.000000 14 C 6.339482 7.575510 1.397054 0.000000 15 C 6.462753 6.860306 1.396870 2.396403 0.000000 16 C 7.366622 8.384316 2.424394 1.389296 2.770071 17 C 7.469966 7.738265 2.426643 2.775556 1.387984 18 C 7.878086 8.457264 2.802760 2.406321 2.402467 19 H 6.196210 7.793611 2.147533 1.083820 3.380814 20 H 6.424768 6.505885 2.154488 3.386250 1.086169 21 H 7.960037 9.143760 3.402851 2.146267 3.852992 22 H 8.127028 8.062732 3.404564 3.858281 2.145861 23 H 8.787674 9.261071 3.885678 3.388278 3.384798 24 H 3.328888 1.091494 6.943758 7.918432 6.966272 25 H 3.578818 1.089894 7.123226 7.909237 7.069875 26 C 1.531665 2.458592 7.159670 7.800197 7.711450 27 C 2.458296 1.528893 7.675540 8.363711 7.994410 28 H 6.551409 6.580515 6.123172 5.870208 6.028326 29 H 3.676831 2.866173 6.918415 7.302966 7.021449 30 H 3.909521 4.536613 2.634878 3.172173 2.934200 31 H 2.181874 3.432066 7.936735 8.462078 8.596688 32 H 2.161579 2.754432 7.202664 7.982156 7.727112 33 H 2.741791 2.157833 7.970177 8.509021 8.312887 34 H 1.091693 3.282597 6.085318 6.394898 6.794136 35 H 1.088286 3.594530 5.377089 5.893868 6.196950 36 H 5.702791 5.236070 7.379547 7.421197 7.351866 37 H 5.848269 6.309498 3.685918 3.440253 3.671617 38 H 3.434117 2.184292 8.634147 9.384916 8.901967 39 O 5.242399 7.031870 2.797619 3.107481 4.078820 40 H 4.808252 6.835645 3.625536 3.903072 4.895127 41 H 5.716458 6.547713 2.722599 3.914699 3.179836 16 17 18 19 20 16 C 0.000000 17 C 2.403684 0.000000 18 C 1.388737 1.388855 0.000000 19 H 2.143858 3.859346 3.386230 0.000000 20 H 3.856124 2.136256 3.380171 4.286047 0.000000 21 H 1.082937 3.385493 2.145794 2.467143 4.939033 22 H 3.386244 1.082733 2.147245 4.942070 2.455487 23 H 2.147010 2.146588 1.082919 4.280321 4.272727 24 H 8.781698 7.927593 8.785048 8.183710 6.456510 25 H 8.564135 7.788980 8.507454 8.223287 6.721176 26 C 8.840174 8.758206 9.277360 7.679586 7.522547 27 C 9.249416 8.911833 9.500896 8.402120 7.736472 28 H 5.523616 5.688132 5.424700 6.287020 6.546771 29 H 7.752348 7.482346 7.835488 7.524022 7.029550 30 H 3.849565 3.652756 4.056248 3.608683 3.232258 31 H 9.517849 9.634513 10.059140 8.225452 8.476206 32 H 9.101849 8.875203 9.506077 7.884388 7.421890 33 H 9.299131 9.115144 9.580721 8.519133 8.168589 34 H 7.318800 7.667556 7.905712 6.181032 6.904735 35 H 7.047474 7.300879 7.677747 5.636918 6.196716 36 H 7.440339 7.366387 7.410457 7.725467 7.604790 37 H 3.187866 3.434363 3.182440 4.008847 4.359328 38 H 10.285429 9.841346 10.495565 9.434539 8.560676 39 O 4.483621 5.207165 5.371318 2.654427 4.426697 40 H 5.279170 6.052095 6.211723 3.331478 5.175308 41 H 5.074140 4.531299 5.326418 4.184082 2.872080 21 22 23 24 25 21 H 0.000000 22 H 4.281583 0.000000 23 H 2.472972 2.474510 0.000000 24 H 9.618579 8.188305 9.622517 0.000000 25 H 9.312269 8.005789 9.217680 1.754384 0.000000 26 C 9.469283 9.329745 10.185436 2.877788 3.418914 27 C 9.911851 9.341782 10.325189 2.165742 2.209079 28 H 5.698907 5.978756 5.525870 7.420158 6.144879 29 H 8.280787 7.823197 8.417381 3.896945 2.384915 30 H 4.630994 4.335389 4.933962 4.999291 4.760205 31 H 10.066270 10.259195 10.962170 3.883532 4.296160 32 H 9.802709 9.422399 10.462259 2.746987 3.816313 33 H 9.874594 9.561224 10.341277 3.046490 2.441465 34 H 7.789458 8.363054 8.750071 4.104666 3.927099 35 H 7.633128 8.043574 8.647010 4.004116 4.516748 36 H 7.754709 7.625758 7.702081 6.196616 4.619193 37 H 3.616432 3.996857 3.606787 6.945552 6.195487 38 H 10.972929 10.218775 11.320142 2.426625 2.697916 39 O 5.060218 6.170766 6.417142 7.169634 7.751372 40 H 5.791910 7.008864 7.254074 6.987370 7.641956 41 H 6.000661 5.167673 6.377657 6.349977 7.186210 26 27 28 29 30 26 C 0.000000 27 C 1.529727 0.000000 28 H 7.680502 7.281074 0.000000 29 H 4.116562 3.244450 4.276434 0.000000 30 H 5.257030 5.461162 4.267848 4.286189 0.000000 31 H 1.090933 2.185955 8.261544 4.701072 6.077105 32 H 1.093739 2.155935 8.434334 4.955491 5.574400 33 H 2.148557 1.093910 6.775403 2.646294 5.585347 34 H 2.177924 2.852206 6.031326 3.341845 4.035059 35 H 2.201453 3.417700 7.053326 4.655481 3.931675 36 H 6.434700 5.692038 2.468757 2.460468 4.929812 37 H 7.210623 7.187289 2.485700 4.948688 2.447428 38 H 2.187281 1.091203 8.231452 4.065362 6.475542 39 O 6.483045 7.503061 7.892659 7.706245 4.069702 40 H 5.970229 7.124806 8.207665 7.625984 4.416394 41 H 6.692011 7.412920 8.274963 7.780717 4.104128 31 32 33 34 35 31 H 0.000000 32 H 1.760988 0.000000 33 H 2.471308 3.049664 0.000000 34 H 2.453217 3.062292 2.699910 0.000000 35 H 2.674150 2.440180 3.797740 1.768855 0.000000 36 H 6.925001 7.307844 4.988436 5.127606 6.515232 37 H 7.914184 7.733901 7.002782 5.595797 6.009766 38 H 2.585757 2.483512 1.761813 3.865123 4.296974 39 O 7.009256 6.368658 7.905219 5.604933 4.369086 40 H 6.390147 5.839274 7.536202 5.177853 3.834217 41 H 7.497486 6.320389 8.043322 6.404617 5.068494 36 37 38 39 40 36 H 0.000000 37 H 4.286962 0.000000 38 H 6.495309 8.218860 0.000000 39 O 8.689957 5.709478 8.397735 0.000000 40 H 8.781773 6.191373 7.986718 0.959648 0.000000 41 H 8.956737 6.043908 8.165607 2.580171 3.130333 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3974554 0.1934038 0.1447514 Leave Link 202 at Wed Feb 28 04:09:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1798.3285761540 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028180156 Hartrees. Nuclear repulsion after empirical dispersion term = 1798.3257581384 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3438 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.75D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.53% GePol: Cavity surface area = 383.707 Ang**2 GePol: Cavity volume = 482.573 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145530295 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1798.3112051089 Hartrees. Leave Link 301 at Wed Feb 28 04:09:57 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41050 LenP2D= 88630. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.78D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 04:10:00 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:10:00 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 -0.000032 0.000042 Rot= 1.000000 -0.000002 0.000012 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17789186724 Leave Link 401 at Wed Feb 28 04:10:08 2018, MaxMem= 3087007744 cpu: 86.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35459532. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3331. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2334 702. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3331. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-13 for 1889 1871. E= -1403.71254204064 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71254204064 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.59D-03 OVMax= 3.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -1403.71265150084 Delta-E= -0.000109460203 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71265150084 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.810D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.809D-01 0.919D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=1.03D-03 DE=-1.09D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 1.00D+00 1.08D+00 E= -1403.71265496408 Delta-E= -0.000003463243 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71265496408 IErMin= 3 ErrMin= 9.33D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-01 0.513D+00 0.546D+00 Coeff: -0.593D-01 0.513D+00 0.546D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=5.60D-04 DE=-3.46D-06 OVMax= 4.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.14D+00 6.30D-01 E= -1403.71266302012 Delta-E= -0.000008056039 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71266302012 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.317D-01 0.993D-01 0.886D+00 Coeff: -0.168D-01 0.317D-01 0.993D-01 0.886D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.03D-05 DE=-8.06D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.16D+00 6.95D-01 1.08D+00 E= -1403.71266315098 Delta-E= -0.000000130856 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71266315098 IErMin= 5 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02-0.235D-01-0.307D-02 0.284D+00 0.745D+00 Coeff: -0.182D-02-0.235D-01-0.307D-02 0.284D+00 0.745D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=2.52D-05 DE=-1.31D-07 OVMax= 4.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.16D+00 7.03D-01 1.14D+00 9.34D-01 E= -1403.71266316743 Delta-E= -0.000000016452 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71266316743 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.145D-01-0.132D-01 0.162D-01 0.366D+00 0.644D+00 Coeff: 0.118D-02-0.145D-01-0.132D-01 0.162D-01 0.366D+00 0.644D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.26D-05 DE=-1.65D-08 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.16D+00 7.06D-01 1.16D+00 9.78D-01 CP: 8.34D-01 E= -1403.71266317226 Delta-E= -0.000000004829 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71266317226 IErMin= 7 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.359D-02-0.452D-02-0.153D-01 0.873D-01 0.247D+00 Coeff-Com: 0.688D+00 Coeff: 0.510D-03-0.359D-02-0.452D-02-0.153D-01 0.873D-01 0.247D+00 Coeff: 0.688D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=3.55D-06 DE=-4.83D-09 OVMax= 6.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 1.16D+00 7.06D-01 1.16D+00 1.00D+00 CP: 8.88D-01 9.82D-01 E= -1403.71266317250 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71266317250 IErMin= 8 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04 0.846D-03 0.101D-03-0.112D-01-0.189D-01 0.123D-01 Coeff-Com: 0.315D+00 0.702D+00 Coeff: 0.311D-04 0.846D-03 0.101D-03-0.112D-01-0.189D-01 0.123D-01 Coeff: 0.315D+00 0.702D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.08D-06 DE=-2.43D-10 OVMax= 2.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.16D+00 7.06D-01 1.16D+00 1.00D+00 CP: 9.12D-01 1.07D+00 8.97D-01 E= -1403.71266317253 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.71266317253 IErMin= 9 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-04 0.763D-03 0.545D-03-0.313D-02-0.175D-01-0.217D-01 Coeff-Com: 0.587D-01 0.278D+00 0.704D+00 Coeff: -0.419D-04 0.763D-03 0.545D-03-0.313D-02-0.175D-01-0.217D-01 Coeff: 0.587D-01 0.278D+00 0.704D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=6.03D-07 DE=-2.64D-11 OVMax= 9.17D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71266317 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0034 KE= 1.398957801361D+03 PE=-6.897911259116D+03 EE= 2.296929589474D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 04:25:18 2018, MaxMem= 3087007744 cpu: 10864.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:25:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49166528D+02 Leave Link 801 at Wed Feb 28 04:25:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:25:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:25:19 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:25:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:25:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41050 LenP2D= 88630. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 04:25:39 2018, MaxMem= 3087007744 cpu: 237.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:25:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:29:34 2018, MaxMem= 3087007744 cpu: 2816.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.30769830D+00-4.02920091D-01 1.81460311D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001707560 0.008846685 -0.003818694 2 6 0.001505637 -0.000741060 -0.000283001 3 6 0.000777710 -0.001374137 0.000787719 4 6 0.001639190 -0.001183025 0.000223664 5 6 0.000479213 -0.000437675 0.001049917 6 6 0.000993718 -0.000773587 0.000299718 7 6 0.000602021 -0.000048390 0.001139158 8 8 -0.011040250 -0.007166169 -0.005107813 9 14 -0.009534679 0.004514708 0.000601751 10 1 0.002936187 0.002425453 -0.000398070 11 6 0.002511353 0.000748137 0.002392556 12 6 0.003578619 -0.002238926 0.002013222 13 6 -0.000460374 0.000613324 0.000393127 14 6 0.000213033 -0.000115591 -0.000017798 15 6 0.000072678 0.000541549 0.000085031 16 6 0.000103356 -0.000173248 -0.000135901 17 6 0.000259626 0.000183594 0.000135629 18 6 -0.000071177 -0.000036544 -0.000335432 19 1 0.000033972 -0.000009822 -0.000008207 20 1 -0.000023695 0.000028383 0.000002003 21 1 0.000009015 -0.000010167 0.000001225 22 1 0.000015301 -0.000006106 0.000026564 23 1 -0.000026006 -0.000000084 -0.000011171 24 1 0.000475007 0.000013311 0.000226774 25 1 0.000127708 -0.000396422 0.000197889 26 6 0.000682934 -0.000337949 0.000553490 27 6 0.001928725 -0.002208773 -0.000092702 28 1 0.000037381 0.000063160 0.000035144 29 1 0.000037213 -0.000100751 0.000091867 30 1 0.000060790 -0.000030857 -0.000002866 31 1 -0.000059640 -0.000015877 -0.000020767 32 1 0.000007241 0.000040546 0.000057530 33 1 0.000113212 -0.000168251 -0.000105005 34 1 0.000395627 0.000235760 0.000251061 35 1 0.000061090 -0.000287004 0.000281317 36 1 0.000016817 0.000007223 0.000048383 37 1 0.000025177 -0.000027847 -0.000011799 38 1 0.000043678 -0.000109089 -0.000041318 39 8 -0.000164260 -0.000896533 -0.000282828 40 1 0.000035137 0.000486395 -0.000351989 41 1 -0.000105844 0.000145656 0.000130623 ------------------------------------------------------------------- Cartesian Forces: Max 0.011040250 RMS 0.001983981 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:29:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 300 Point Number: 25 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925310 -0.201725 -1.226424 2 6 1.818973 -0.411219 0.580623 3 6 2.880180 -0.810815 1.387101 4 6 0.600154 -0.085052 1.180038 5 6 2.720777 -0.895834 2.762371 6 6 0.435542 -0.178859 2.553255 7 6 1.498500 -0.586630 3.345987 8 8 -0.799249 0.079673 -1.788088 9 14 -2.315719 0.585632 -1.567744 10 1 0.042796 0.561863 -1.750294 11 6 1.798804 -1.889125 -2.001046 12 6 3.692131 0.036572 -1.702075 13 6 -2.710544 1.044352 0.193738 14 6 -3.361580 0.160651 1.058021 15 6 -2.328046 2.291667 0.692883 16 6 -3.617109 0.510658 2.377999 17 6 -2.575165 2.645633 2.012026 18 6 -3.221286 1.752622 2.856999 19 1 -3.677408 -0.808190 0.688878 20 1 -1.828291 3.004125 0.042952 21 1 -4.126818 -0.184741 3.033262 22 1 -2.268502 3.616765 2.379681 23 1 -3.420167 2.026515 3.885660 24 1 3.694692 0.805458 -2.476778 25 1 4.302629 0.408942 -0.879578 26 6 2.971977 -1.933392 -2.984765 27 6 4.169158 -1.298057 -2.275418 28 1 1.380588 -0.657247 4.419899 29 1 3.838189 -1.057313 0.943115 30 1 -0.228113 0.245927 0.571407 31 1 3.183832 -2.953395 -3.308563 32 1 2.727216 -1.350557 -3.877324 33 1 4.485945 -1.955334 -1.460391 34 1 1.891222 -2.669234 -1.242967 35 1 0.828973 -1.991066 -2.484162 36 1 3.552341 -1.206575 3.382360 37 1 -0.519982 0.075801 2.995407 38 1 5.021879 -1.171506 -2.944430 39 8 -3.300024 -0.672429 -1.935076 40 1 -2.951357 -1.351335 -2.516834 41 1 -2.583551 1.756132 -2.431102 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11562 NET REACTION COORDINATE UP TO THIS POINT = 2.90799 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. Point Number 26 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:29:35 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925961 -0.198030 -1.227950 2 6 0 1.820523 -0.411818 0.580327 3 6 0 2.881011 -0.812248 1.387856 4 6 0 0.601819 -0.086242 1.180225 5 6 0 2.721299 -0.896391 2.763392 6 6 0 0.436603 -0.179712 2.553548 7 6 0 1.499177 -0.586726 3.347093 8 8 0 -0.805697 0.074764 -1.792007 9 14 0 -2.319928 0.587598 -1.567557 10 1 0 0.039110 0.568707 -1.757425 11 6 0 1.801353 -1.888172 -1.998664 12 6 0 3.695837 0.034367 -1.700048 13 6 0 -2.711060 1.045090 0.194130 14 6 0 -3.361340 0.160596 1.058008 15 6 0 -2.327961 2.292263 0.693021 16 6 0 -3.616964 0.510508 2.377875 17 6 0 -2.574844 2.645839 2.012220 18 6 0 -3.221326 1.752609 2.856707 19 1 0 -3.676847 -0.808252 0.688625 20 1 0 -1.828618 3.004754 0.042874 21 1 0 -4.126603 -0.184850 3.033252 22 1 0 -2.268193 3.616802 2.380252 23 1 0 -3.420530 2.026464 3.885344 24 1 0 3.702476 0.805188 -2.472984 25 1 0 4.305369 0.403295 -0.875480 26 6 0 2.972744 -1.933661 -2.984161 27 6 0 4.171155 -1.300307 -2.275444 28 1 0 1.381193 -0.656335 4.420986 29 1 0 3.839229 -1.058988 0.944549 30 1 0 -0.226596 0.245063 0.571606 31 1 0 3.182851 -2.953772 -3.308777 32 1 0 2.727521 -1.350042 -3.876166 33 1 0 4.488155 -1.958633 -1.461545 34 1 0 1.897401 -2.665556 -1.238264 35 1 0 0.830652 -1.994792 -2.479400 36 1 0 3.552974 -1.206732 3.383338 37 1 0 -0.519226 0.075202 2.995018 38 1 0 5.023148 -1.173232 -2.945148 39 8 0 -3.300521 -0.672921 -1.935287 40 1 0 -2.949663 -1.345533 -2.523134 41 1 0 -2.585940 1.759298 -2.429472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.823922 0.000000 3 C 2.851635 1.391790 0.000000 4 C 2.750483 1.396824 2.401023 0.000000 5 C 4.129296 2.410804 1.387331 2.766759 0.000000 6 C 4.064265 2.421303 2.781019 1.386380 2.403643 7 C 4.611318 2.790851 2.408098 2.398136 1.389310 8 O 2.802594 3.572362 4.948751 3.292596 5.842474 9 Si 4.331296 4.770281 6.143599 4.067060 6.809796 10 H 2.104385 3.098379 4.458276 3.061926 5.456962 11 C 1.861748 2.971731 3.713730 3.845929 4.950465 12 C 1.846442 2.985967 3.303914 4.228886 4.662439 13 C 5.006958 4.775665 6.012149 3.636958 6.315139 14 C 5.771462 5.235222 6.326308 3.972719 6.405003 15 C 5.290326 4.953249 6.103619 3.805031 6.320520 16 C 6.650415 5.800701 6.704737 4.425901 6.503966 17 C 6.232459 5.542458 6.489572 4.271729 6.415667 18 C 6.854486 5.940277 6.780452 4.561622 6.506973 19 H 5.952906 5.512710 6.595031 4.366915 6.726715 20 H 5.096046 5.027728 6.209596 4.093268 6.581937 21 H 7.402132 6.437132 7.225483 5.079508 6.890056 22 H 6.720342 6.015573 6.864083 4.836276 6.738749 23 H 7.725227 6.658603 7.348820 5.287768 6.893760 24 H 2.390096 3.787554 4.265793 4.873875 5.592648 25 H 2.479396 2.993032 2.937521 4.264019 4.176105 26 C 2.681873 4.043413 4.514478 5.135791 5.845812 27 C 2.711670 3.803987 3.914389 5.114271 5.258811 28 H 5.693619 3.873430 3.387277 3.381563 2.145025 29 H 3.020197 2.150967 1.084243 3.388599 2.141120 30 H 2.840464 2.149945 3.382512 1.080023 3.846677 31 H 3.674742 4.841756 5.170647 5.919088 6.427837 32 H 2.997111 4.643624 5.293648 5.628756 6.655041 33 H 3.117551 3.698397 3.466439 5.058499 4.701088 34 H 2.467713 2.896984 3.361360 3.765698 4.452191 35 H 2.448301 3.584352 4.534098 4.133737 5.680484 36 H 4.992857 3.389711 2.142218 3.849483 1.082740 37 H 4.887439 3.397403 3.864214 2.139224 3.390966 38 H 3.673194 4.823436 4.847059 6.143973 6.161377 39 O 5.295466 5.711531 7.019546 5.027809 7.641324 40 H 5.173585 5.766973 7.041093 5.283342 7.765881 41 H 5.062810 5.761038 7.146495 5.157300 7.885766 6 7 8 9 10 6 C 0.000000 7 C 1.387241 0.000000 8 O 4.526800 5.671011 0.000000 9 Si 5.017045 6.333908 1.614395 0.000000 10 H 4.393475 5.433501 0.979221 2.366742 0.000000 11 C 5.050150 5.510190 3.269945 4.827033 3.033142 12 C 5.362977 5.539378 4.502655 6.042603 3.696007 13 C 4.120046 5.507277 2.918335 1.861673 3.405722 14 C 4.095952 5.424300 3.829004 2.856653 4.433541 15 C 4.149101 5.475369 3.661960 2.831283 3.818161 16 C 4.115662 5.321486 5.047872 4.153876 5.520052 17 C 4.164804 5.369266 4.920615 4.137166 5.035619 18 C 4.148038 5.291136 5.500997 4.663034 5.772546 19 H 4.559986 5.823036 3.895736 2.979930 4.656986 20 H 4.644947 5.906844 3.605273 2.945763 3.558624 21 H 4.588354 5.648841 5.863356 5.002819 6.393090 22 H 4.664706 5.726911 5.665040 4.976340 5.633374 23 H 4.638790 5.596606 6.548191 5.745937 6.777537 24 H 6.074700 6.376931 4.617453 6.093972 3.740080 25 H 5.202449 5.165751 5.202975 6.663895 4.359604 26 C 6.338340 6.638555 4.442028 6.031242 4.046348 27 C 6.206591 6.265907 5.185903 6.797018 4.564576 28 H 2.146333 1.082595 6.627087 7.149009 6.440084 29 H 3.865212 3.386900 5.509035 6.852528 4.938720 30 H 2.132688 3.372461 2.439473 3.012539 2.366376 31 H 7.043021 7.262112 5.232699 6.771538 4.969674 32 H 6.925258 7.366611 4.342513 5.878849 3.924056 33 H 5.974998 5.825729 5.680561 7.269424 5.125328 34 H 4.763527 5.050309 3.888795 5.336414 3.766063 35 H 5.364732 6.031384 2.726391 4.174488 2.778365 36 H 3.384536 2.145647 6.886540 7.888090 6.475096 37 H 1.083276 2.153151 4.795589 4.931752 4.810510 38 H 7.229047 7.235652 6.071463 7.675874 5.411624 39 O 5.861654 7.137792 2.608392 1.638808 3.567409 40 H 6.212780 7.404562 2.673646 2.246483 3.630894 41 H 6.142151 7.453907 2.532446 1.478696 2.959737 11 12 13 14 15 11 C 0.000000 12 C 2.715584 0.000000 13 C 5.811561 6.757056 0.000000 14 C 6.339882 7.578032 1.396954 0.000000 15 C 6.463160 6.863747 1.396817 2.396892 0.000000 16 C 7.366541 8.386491 2.423878 1.389183 2.770363 17 C 7.469642 7.740941 2.426191 2.775883 1.387895 18 C 7.877641 8.459523 2.801834 2.406122 2.402262 19 H 6.196647 7.795656 2.147591 1.083815 3.381228 20 H 6.425363 6.510037 2.154498 3.386586 1.086130 21 H 7.960035 9.145642 3.402518 2.146287 3.853295 22 H 8.126553 8.065504 3.404257 3.858583 2.145862 23 H 8.787150 9.263247 3.884779 3.388037 3.384565 24 H 3.330681 1.091622 6.950143 7.923440 6.971452 25 H 3.575256 1.089747 7.126446 7.910481 7.073151 26 C 1.531479 2.458646 7.161013 7.800363 7.712170 27 C 2.457265 1.529171 7.678839 8.365682 7.997303 28 H 6.550257 6.580404 6.124353 5.870998 6.029078 29 H 3.674641 2.865289 6.920734 7.304003 7.023416 30 H 3.907628 4.537653 2.637251 3.173381 2.936240 31 H 2.181842 3.432221 7.937219 8.461356 8.596763 32 H 2.161569 2.754943 7.202925 7.981374 7.726691 33 H 2.740869 2.157938 7.974478 8.511983 8.316953 34 H 1.091678 3.276767 6.087574 6.396434 6.794374 35 H 1.088455 3.596409 5.378882 5.893365 6.198381 36 H 5.700744 5.234649 7.381048 7.421892 7.352969 37 H 5.846092 6.309681 3.686434 3.440481 3.672338 38 H 3.433210 2.184106 8.636781 9.386373 8.904197 39 O 5.244995 7.035952 2.798829 3.107775 4.079974 40 H 4.810581 6.836978 3.627056 3.906723 4.895276 41 H 5.721711 6.555012 2.721954 3.914028 3.178139 16 17 18 19 20 16 C 0.000000 17 C 2.404029 0.000000 18 C 1.388749 1.388869 0.000000 19 H 2.143893 3.859670 3.386161 0.000000 20 H 3.856381 2.136351 3.380112 4.286252 0.000000 21 H 1.082946 3.385743 2.145796 2.467425 4.939298 22 H 3.386481 1.082706 2.147252 4.942369 2.455843 23 H 2.146898 2.146487 1.082946 4.280225 4.272682 24 H 8.785891 7.931570 8.788757 8.188612 6.462246 25 H 8.564997 7.791351 8.508878 8.223749 6.725827 26 C 8.840228 8.758502 9.277436 7.679385 7.523559 27 C 9.251337 8.914294 9.503055 8.403509 7.739859 28 H 5.524256 5.688299 5.425234 6.287875 6.547849 29 H 7.753228 7.483715 7.836635 7.524610 7.032176 30 H 3.850671 3.654226 4.057436 3.609349 3.234490 31 H 9.517181 9.634299 10.058663 8.224229 8.476581 32 H 9.100943 8.874414 9.505093 7.883323 7.421692 33 H 9.302191 9.118890 9.584191 8.521377 8.173133 34 H 7.319294 7.666651 7.905083 6.183423 6.904849 35 H 7.046342 7.301199 7.676951 5.635762 6.199116 36 H 7.440959 7.366982 7.411219 7.725967 7.606368 37 H 3.188469 3.435059 3.183420 4.008804 4.360268 38 H 10.286938 9.843286 10.497305 9.435435 8.563325 39 O 4.483749 5.208030 5.371469 2.654214 4.427743 40 H 5.282998 6.053178 6.214095 3.336595 5.173600 41 H 5.072778 4.529316 5.324232 4.183889 2.870051 21 22 23 24 25 21 H 0.000000 22 H 4.281665 0.000000 23 H 2.472753 2.474340 0.000000 24 H 9.622541 8.191945 9.625854 0.000000 25 H 9.312478 8.008629 9.218983 1.754143 0.000000 26 C 9.469336 9.330165 10.185609 2.880122 3.418155 27 C 9.913591 9.344446 10.327459 2.166055 2.209111 28 H 5.699467 5.978488 5.526380 7.419652 6.142164 29 H 8.281381 7.824631 8.418574 3.895303 2.380770 30 H 4.631909 4.336813 4.935126 5.002087 4.760021 31 H 10.065604 10.259210 10.961879 3.885659 4.295449 32 H 9.801875 9.421755 10.461375 2.750359 3.816793 33 H 9.877427 9.565204 10.344927 3.046146 2.440407 34 H 7.790275 8.361451 8.749103 4.102303 3.917622 35 H 7.631487 8.044193 8.645983 4.010897 4.516307 36 H 7.755172 7.626182 7.702943 6.194084 4.614739 37 H 3.616940 3.997469 3.608001 6.946560 6.193958 38 H 10.974338 10.220957 11.322075 2.425131 2.698920 39 O 5.060337 6.171815 6.417229 7.177457 7.754417 40 H 5.797051 7.009448 7.256767 6.991357 7.642555 41 H 5.999559 5.165727 6.375329 6.360534 7.193315 26 27 28 29 30 26 C 0.000000 27 C 1.529577 0.000000 28 H 7.681198 7.282909 0.000000 29 H 4.117112 3.246038 4.276644 0.000000 30 H 5.256052 5.462058 4.267930 4.286089 0.000000 31 H 1.090939 2.185971 8.262774 4.702321 6.075710 32 H 1.093809 2.156123 8.434250 4.955795 5.572597 33 H 2.148360 1.093761 6.778892 2.649482 5.587383 34 H 2.177197 2.847737 6.027483 3.334131 4.032207 35 H 2.201607 3.418021 7.050524 4.653030 3.929804 36 H 6.435070 5.693217 2.469065 2.459972 4.929370 37 H 7.209713 7.188148 2.485986 4.948428 2.446918 38 H 2.187220 1.091120 8.233526 4.067488 6.476027 39 O 6.484092 7.505682 7.894361 7.708341 4.071391 40 H 5.969367 7.125269 8.212924 7.628630 4.418428 41 H 6.696610 7.419114 8.276607 7.785214 4.106810 31 32 33 34 35 31 H 0.000000 32 H 1.761025 0.000000 33 H 2.471110 3.049690 0.000000 34 H 2.454073 3.062385 2.694735 0.000000 35 H 2.672144 2.442287 3.796664 1.768699 0.000000 36 H 6.926293 7.307688 4.991273 5.121356 6.511817 37 H 7.913147 7.732132 7.005092 5.592184 6.006355 38 H 2.586357 2.483538 1.761859 3.861447 4.297546 39 O 7.008771 6.368892 7.908284 5.610243 4.371498 40 H 6.388381 5.836192 7.538170 5.185305 3.835914 41 H 7.501011 6.324064 8.050013 6.410824 5.076297 36 37 38 39 40 36 H 0.000000 37 H 4.286836 0.000000 38 H 6.497096 8.219615 0.000000 39 O 8.691554 5.709921 8.399618 0.000000 40 H 8.785782 6.194797 7.985831 0.959725 0.000000 41 H 8.959484 6.044219 8.170917 2.582738 3.127466 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3971757 0.1932894 0.1446571 Leave Link 202 at Wed Feb 28 04:29:35 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1797.8327751078 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028170837 Hartrees. Nuclear repulsion after empirical dispersion term = 1797.8299580240 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3438 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 187 GePol: Fraction of low-weight points (<1% of avg) = 5.44% GePol: Cavity surface area = 383.780 Ang**2 GePol: Cavity volume = 482.702 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145516191 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1797.8154064049 Hartrees. Leave Link 301 at Wed Feb 28 04:29:36 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41047 LenP2D= 88617. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.79D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 04:29:38 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:29:39 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000122 -0.000002 0.000053 Rot= 1.000000 -0.000007 0.000014 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17820674706 Leave Link 401 at Wed Feb 28 04:29:46 2018, MaxMem= 3087007744 cpu: 86.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35459532. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1942 312. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-13 for 1890 1872. E= -1403.71309826484 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71309826484 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-05 BMatP= 7.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.26D-03 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -1403.71315942827 Delta-E= -0.000061163429 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71315942827 IErMin= 2 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 7.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-01 0.931D+00 Coeff: 0.686D-01 0.931D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=6.16D-04 DE=-6.12D-05 OVMax= 7.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 1.01D+00 E= -1403.71316089196 Delta-E= -0.000001463688 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71316089196 IErMin= 2 ErrMin= 6.28D-05 ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.517D+00 0.531D+00 Coeff: -0.485D-01 0.517D+00 0.531D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=3.71D-04 DE=-1.46D-06 OVMax= 3.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 6.06D-01 E= -1403.71316544197 Delta-E= -0.000004550016 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71316544197 IErMin= 4 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-08 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.447D-01 0.114D+00 0.856D+00 Coeff: -0.147D-01 0.447D-01 0.114D+00 0.856D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=8.53D-05 DE=-4.55D-06 OVMax= 5.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.12D-07 CP: 1.00D+00 1.07D+00 6.58D-01 1.01D+00 E= -1403.71316552119 Delta-E= -0.000000079212 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71316552119 IErMin= 5 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 8.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02-0.269D-01-0.311D-02 0.288D+00 0.743D+00 Coeff: -0.122D-02-0.269D-01-0.311D-02 0.288D+00 0.743D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=1.97D-05 DE=-7.92D-08 OVMax= 2.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.07D+00 6.67D-01 1.06D+00 9.64D-01 E= -1403.71316553189 Delta-E= -0.000000010709 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71316553189 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.182D-01-0.131D-01 0.544D-01 0.369D+00 0.607D+00 Coeff: 0.851D-03-0.182D-01-0.131D-01 0.544D-01 0.369D+00 0.607D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=8.36D-06 DE=-1.07D-08 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.73D-08 CP: 1.00D+00 1.07D+00 6.70D-01 1.08D+00 9.68D-01 CP: 8.63D-01 E= -1403.71316553432 Delta-E= -0.000000002426 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71316553432 IErMin= 7 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.379D-02-0.441D-02-0.895D-02 0.626D-01 0.217D+00 Coeff-Com: 0.738D+00 Coeff: 0.379D-03-0.379D-02-0.441D-02-0.895D-02 0.626D-01 0.217D+00 Coeff: 0.738D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=2.08D-06 DE=-2.43D-09 OVMax= 4.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.07D+00 6.70D-01 1.08D+00 9.93D-01 CP: 9.14D-01 9.42D-01 E= -1403.71316553445 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71316553445 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-04 0.729D-03-0.246D-03-0.110D-01-0.197D-01 0.141D-01 Coeff-Com: 0.303D+00 0.713D+00 Coeff: 0.538D-04 0.729D-03-0.246D-03-0.110D-01-0.197D-01 0.141D-01 Coeff: 0.303D+00 0.713D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=9.19D-07 DE=-1.30D-10 OVMax= 1.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.78D-09 CP: 1.00D+00 1.07D+00 6.70D-01 1.08D+00 9.94D-01 CP: 9.41D-01 9.78D-01 9.12D-01 E= -1403.71316553438 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.71316553445 IErMin= 9 ErrMin= 4.61D-08 ErrMax= 4.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.800D-03 0.425D-03-0.395D-02-0.161D-01-0.189D-01 Coeff-Com: 0.530D-01 0.317D+00 0.667D+00 Coeff: -0.204D-04 0.800D-03 0.425D-03-0.395D-02-0.161D-01-0.189D-01 Coeff: 0.530D-01 0.317D+00 0.667D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=2.69D-07 DE= 6.82D-11 OVMax= 5.40D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71316553 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0034 KE= 1.398938311071D+03 PE=-6.896913252220D+03 EE= 2.296446369209D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 10848.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49001961D+02 Leave Link 801 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 04:44:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 04:44:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41047 LenP2D= 88617. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 04:45:17 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:45:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:49:13 2018, MaxMem= 3087007744 cpu: 2820.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.30685309D+00-3.85385664D-01 1.80418745D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002043470 0.007940731 -0.003281401 2 6 0.001343381 -0.000440650 -0.000293197 3 6 0.000714814 -0.001224667 0.000608831 4 6 0.001421041 -0.001039228 0.000145934 5 6 0.000487324 -0.000491641 0.000831310 6 6 0.000938071 -0.000757010 0.000229312 7 6 0.000630104 -0.000048398 0.000933179 8 8 -0.003838170 -0.002883341 -0.004703698 9 14 -0.009057486 0.003799455 0.000350950 10 1 -0.003086665 -0.001612144 -0.000515243 11 6 0.002177764 0.000847377 0.002162157 12 6 0.003247253 -0.001948723 0.001807807 13 6 -0.000536429 0.000621981 0.000336685 14 6 0.000165327 -0.000076746 0.000034868 15 6 -0.000012914 0.000502504 0.000116257 16 6 0.000113932 -0.000148903 -0.000056382 17 6 0.000234326 0.000164374 0.000178283 18 6 -0.000059690 -0.000017957 -0.000224846 19 1 0.000034441 0.000000579 -0.000020420 20 1 -0.000019916 0.000041851 -0.000008134 21 1 0.000015436 -0.000003812 -0.000002875 22 1 0.000020955 0.000004855 0.000036931 23 1 -0.000019821 -0.000003276 -0.000022260 24 1 0.000489212 -0.000054924 0.000257860 25 1 0.000173953 -0.000351419 0.000257318 26 6 0.000614930 -0.000279272 0.000567632 27 6 0.001723839 -0.002002789 -0.000014988 28 1 0.000036847 0.000051595 0.000075362 29 1 0.000076041 -0.000106466 0.000090707 30 1 0.000107340 -0.000064145 0.000006896 31 1 -0.000060882 -0.000024228 -0.000004738 32 1 0.000024140 0.000027300 0.000080294 33 1 0.000145284 -0.000221770 -0.000063732 34 1 0.000376742 0.000256811 0.000292627 35 1 0.000137669 -0.000197016 0.000313547 36 1 0.000044620 -0.000018705 0.000066062 37 1 0.000051286 -0.000040924 -0.000027526 38 1 0.000089354 -0.000112248 -0.000035995 39 8 -0.000840444 -0.000803302 -0.000308605 40 1 0.000008983 0.000497357 -0.000276738 41 1 -0.000155461 0.000216933 0.000079970 ------------------------------------------------------------------- Cartesian Forces: Max 0.009057486 RMS 0.001518176 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:49:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 300 Point Number: 26 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925961 -0.198030 -1.227950 2 6 1.820523 -0.411818 0.580327 3 6 2.881011 -0.812248 1.387856 4 6 0.601819 -0.086242 1.180225 5 6 2.721299 -0.896391 2.763392 6 6 0.436603 -0.179712 2.553548 7 6 1.499177 -0.586726 3.347093 8 8 -0.805697 0.074764 -1.792007 9 14 -2.319928 0.587598 -1.567557 10 1 0.039110 0.568707 -1.757425 11 6 1.801353 -1.888172 -1.998664 12 6 3.695837 0.034367 -1.700048 13 6 -2.711060 1.045090 0.194130 14 6 -3.361340 0.160596 1.058008 15 6 -2.327961 2.292263 0.693021 16 6 -3.616964 0.510508 2.377875 17 6 -2.574844 2.645839 2.012220 18 6 -3.221326 1.752609 2.856707 19 1 -3.676847 -0.808252 0.688625 20 1 -1.828618 3.004754 0.042874 21 1 -4.126603 -0.184850 3.033252 22 1 -2.268193 3.616802 2.380252 23 1 -3.420530 2.026464 3.885344 24 1 3.702476 0.805188 -2.472984 25 1 4.305369 0.403295 -0.875480 26 6 2.972744 -1.933661 -2.984161 27 6 4.171155 -1.300307 -2.275444 28 1 1.381193 -0.656335 4.420986 29 1 3.839229 -1.058988 0.944549 30 1 -0.226596 0.245063 0.571606 31 1 3.182851 -2.953772 -3.308777 32 1 2.727521 -1.350042 -3.876166 33 1 4.488155 -1.958633 -1.461545 34 1 1.897401 -2.665556 -1.238264 35 1 0.830652 -1.994792 -2.479400 36 1 3.552974 -1.206732 3.383338 37 1 -0.519226 0.075202 2.995018 38 1 5.023148 -1.173232 -2.945148 39 8 -3.300521 -0.672921 -1.935287 40 1 -2.949663 -1.345533 -2.523134 41 1 -2.585940 1.759298 -2.429472 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11450 NET REACTION COORDINATE UP TO THIS POINT = 3.02249 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. Point Number 27 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:49:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.927099 -0.194697 -1.229359 2 6 0 1.822117 -0.412253 0.579930 3 6 0 2.881857 -0.813586 1.388472 4 6 0 0.603474 -0.087447 1.180335 5 6 0 2.721930 -0.896901 2.764263 6 6 0 0.437723 -0.180576 2.553750 7 6 0 1.499989 -0.586692 3.348115 8 8 0 -0.810879 0.071909 -1.796352 9 14 0 -2.324585 0.589335 -1.567396 10 1 0 0.024281 0.567805 -1.767491 11 6 0 1.803947 -1.887165 -1.996004 12 6 0 3.699686 0.032011 -1.697875 13 6 0 -2.711813 1.045736 0.194540 14 6 0 -3.361221 0.160450 1.058127 15 6 0 -2.328131 2.292821 0.693142 16 6 0 -3.616854 0.510292 2.377897 17 6 0 -2.574668 2.646005 2.012438 18 6 0 -3.221439 1.752560 2.856493 19 1 0 -3.676260 -0.808380 0.688363 20 1 0 -1.829249 3.005439 0.042754 21 1 0 -4.126325 -0.185034 3.033388 22 1 0 -2.267891 3.616775 2.380931 23 1 0 -3.420962 2.026405 3.885046 24 1 0 3.712127 0.804874 -2.468456 25 1 0 4.308602 0.396223 -0.870513 26 6 0 2.973347 -1.934013 -2.983501 27 6 0 4.173135 -1.302691 -2.275519 28 1 0 1.382038 -0.655183 4.422153 29 1 0 3.840484 -1.060940 0.946216 30 1 0 -0.224812 0.243844 0.571516 31 1 0 3.181474 -2.954315 -3.308887 32 1 0 2.727810 -1.349493 -3.874804 33 1 0 4.490819 -1.962756 -1.463141 34 1 0 1.904775 -2.660797 -1.232316 35 1 0 0.832354 -1.998653 -2.473377 36 1 0 3.553729 -1.206991 3.384310 37 1 0 -0.518353 0.074397 2.994528 38 1 0 5.024629 -1.175399 -2.945932 39 8 0 -3.301551 -0.673612 -1.935408 40 1 0 -2.948134 -1.338483 -2.530554 41 1 0 -2.589608 1.762958 -2.427389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825343 0.000000 3 C 2.854405 1.392070 0.000000 4 C 2.751383 1.396809 2.400339 0.000000 5 C 4.132053 2.411609 1.387558 2.766206 0.000000 6 C 4.065754 2.422022 2.780714 1.386512 2.403132 7 C 4.614039 2.792320 2.408577 2.398386 1.389336 8 O 2.808752 3.579637 4.956159 3.299463 5.849662 9 Si 4.336564 4.775910 6.149177 4.072049 6.814651 10 H 2.119366 3.114982 4.475946 3.074816 5.473524 11 C 1.862085 2.968355 3.710679 3.843078 4.948076 12 C 1.847422 2.985135 3.302941 4.229053 4.661497 13 C 5.008560 4.778157 6.014292 3.639646 6.316873 14 C 5.772786 5.236761 6.327235 3.974317 6.405749 15 C 5.290628 4.955281 6.105508 3.807538 6.321945 16 C 6.651672 5.802258 6.705585 4.427485 6.504588 17 C 6.232555 5.544073 6.490899 4.273727 6.416492 18 C 6.855177 5.941937 6.781624 4.563452 6.507825 19 H 5.954150 5.513695 6.595384 4.367826 6.727112 20 H 5.096008 5.030075 6.212121 4.096118 6.583928 21 H 7.403720 6.438560 7.226026 5.080781 6.890413 22 H 6.720078 6.017045 6.865346 4.838122 6.739326 23 H 7.726073 6.660385 7.350100 5.289605 6.894708 24 H 2.391824 3.787636 4.264347 4.875821 5.590873 25 H 2.479820 2.989987 2.932960 4.262380 4.171485 26 C 2.682698 4.042168 4.514186 5.134553 5.845990 27 C 2.714180 3.804438 3.915539 5.114901 5.260233 28 H 5.696378 3.874966 3.387885 3.381992 2.145306 29 H 3.023995 2.151457 1.084315 3.388323 2.140879 30 H 2.840105 2.149524 3.381859 1.080033 3.846131 31 H 3.676055 4.840746 5.170848 5.917611 6.428630 32 H 2.995508 4.641481 5.292731 5.626720 6.654478 33 H 3.123034 3.701373 3.470020 5.061244 4.704886 34 H 2.466202 2.889120 3.351925 3.759839 4.444290 35 H 2.449552 3.580360 4.529760 4.129734 5.676022 36 H 4.995659 3.390374 2.142323 3.849011 1.082822 37 H 4.888136 3.397781 3.863853 2.139156 3.390557 38 H 3.674655 4.823917 4.848653 6.144618 6.163303 39 O 5.297796 5.713773 7.021560 5.029976 7.643238 40 H 5.173902 5.769602 7.044365 5.286748 7.770438 41 H 5.066393 5.765313 7.150966 5.160954 7.889267 6 7 8 9 10 6 C 0.000000 7 C 1.387212 0.000000 8 O 4.532785 5.677976 0.000000 9 Si 5.020652 6.338190 1.615999 0.000000 10 H 4.405012 5.447936 0.971718 2.357471 0.000000 11 C 5.047700 5.508469 3.273400 4.833376 3.040774 12 C 5.363013 5.539267 4.511816 6.051402 3.714906 13 C 4.121806 5.509005 2.919853 1.860824 3.400617 14 C 4.096970 5.425277 3.828855 2.855158 4.428507 15 C 4.150843 5.476767 3.664981 2.830532 3.816312 16 C 4.116773 5.322291 5.048766 4.152294 5.517736 17 C 4.166182 5.370027 4.923799 4.136139 5.036001 18 C 4.149474 5.292039 5.503122 4.661356 5.772311 19 H 4.560555 5.823829 3.893473 2.978100 4.649635 20 H 4.647037 5.908693 3.609015 2.945421 3.557334 21 H 4.589184 5.649406 5.863838 5.001313 6.390832 22 H 4.665842 5.727259 5.669095 4.975730 5.635572 23 H 4.640319 5.597529 6.550639 5.744244 6.778524 24 H 6.075803 6.376716 4.631041 6.107393 3.761351 25 H 5.200190 5.162485 5.212623 6.672488 4.380573 26 C 6.337593 6.638933 4.444482 6.036615 4.053982 27 C 6.207599 6.267665 5.192256 6.804524 4.579283 28 H 2.146605 1.082663 6.633804 7.152802 6.453750 29 H 3.864970 3.387027 5.517265 6.859280 4.957865 30 H 2.132682 3.372570 2.445371 3.017177 2.374437 31 H 7.042181 7.262831 5.233037 6.775465 4.974846 32 H 6.923667 7.366137 4.343117 5.883015 3.927577 33 H 5.978224 5.829820 5.688488 7.278307 5.142599 34 H 4.757943 5.044414 3.893661 5.344447 3.774458 35 H 5.360331 6.027367 2.728701 4.181477 2.781720 36 H 3.384207 2.145677 6.893812 7.893082 6.492146 37 H 1.083226 2.153083 4.799803 4.933435 4.818166 38 H 7.230206 7.237727 6.077044 7.682811 5.425032 39 O 5.863257 7.139885 2.603571 1.638575 3.553936 40 H 6.217308 7.410111 2.663854 2.243427 3.612679 41 H 6.144412 7.456682 2.534114 1.478925 2.948945 11 12 13 14 15 11 C 0.000000 12 C 2.714027 0.000000 13 C 5.813130 6.761375 0.000000 14 C 6.340300 7.580795 1.396869 0.000000 15 C 6.463580 6.867518 1.396796 2.397393 0.000000 16 C 7.366403 8.388828 2.423396 1.389076 2.770671 17 C 7.469237 7.743830 2.425783 2.776213 1.387826 18 C 7.877108 8.461946 2.800949 2.405924 2.402076 19 H 6.196957 7.797754 2.147502 1.083793 3.381557 20 H 6.426058 6.514614 2.154622 3.387017 1.086145 21 H 7.959910 9.147591 3.402161 2.146253 3.853573 22 H 8.125932 8.068405 3.404058 3.858932 2.145952 23 H 8.786493 9.265541 3.883869 3.387747 3.384303 24 H 3.333382 1.091451 6.958201 7.929963 6.978137 25 H 3.571258 1.089934 7.130388 7.912106 7.077311 26 C 1.531288 2.458791 7.162395 7.800531 7.712944 27 C 2.456174 1.529462 7.682370 8.367825 8.000445 28 H 6.548933 6.580157 6.125802 5.872005 6.030059 29 H 3.672437 2.864539 6.923561 7.305401 7.025922 30 H 3.905025 4.538358 2.640136 3.175029 2.938886 31 H 2.181754 3.432498 7.937584 8.460463 8.596768 32 H 2.161597 2.755379 7.203206 7.980603 7.726262 33 H 2.740244 2.158723 7.979777 8.515828 8.322113 34 H 1.091738 3.269505 6.089925 6.398146 6.794351 35 H 1.088258 3.598137 5.380262 5.892311 6.199377 36 H 5.698434 5.233071 7.382847 7.422773 7.354410 37 H 5.843476 6.309699 3.687099 3.440778 3.673292 38 H 3.432458 2.184253 8.639939 9.388262 8.906992 39 O 5.248094 7.040713 2.800112 3.108130 4.081243 40 H 4.813426 6.838503 3.628565 3.911019 4.895201 41 H 5.728247 6.563809 2.721002 3.913086 3.175979 16 17 18 19 20 16 C 0.000000 17 C 2.404368 0.000000 18 C 1.388753 1.388880 0.000000 19 H 2.144050 3.859981 3.386157 0.000000 20 H 3.856707 2.136468 3.380093 4.286430 0.000000 21 H 1.082916 3.385966 2.145782 2.467845 4.939592 22 H 3.386731 1.082725 2.147257 4.942700 2.456258 23 H 2.146735 2.146341 1.082923 4.280183 4.272618 24 H 8.791353 7.936747 8.793607 8.194898 6.469584 25 H 8.566098 7.794378 8.510684 8.224304 6.731663 26 C 8.840248 8.758792 9.277485 7.678992 7.524716 27 C 9.253384 8.916928 9.505358 8.404876 7.743577 28 H 5.525056 5.688593 5.425912 6.288961 6.549172 29 H 7.754378 7.485482 7.838093 7.525405 7.035451 30 H 3.852267 3.656290 4.059202 3.610170 3.237317 31 H 9.516317 9.633963 10.058026 8.222625 8.476999 32 H 9.099991 8.873549 9.504033 7.882094 7.421555 33 H 9.306122 9.123673 9.588625 8.524244 8.178872 34 H 7.319688 7.665244 7.904058 6.186146 6.904706 35 H 7.044511 7.300903 7.675439 5.633912 6.201290 36 H 7.441720 7.367826 7.412182 7.726562 7.608352 37 H 3.189192 3.436000 3.184644 4.008748 4.361471 38 H 10.288827 9.845703 10.499463 9.436540 8.566639 39 O 4.483932 5.209002 5.371689 2.653817 4.429019 40 H 5.287537 6.054287 6.216873 3.342545 5.171410 41 H 5.071014 4.526815 5.321535 4.183361 2.867667 21 22 23 24 25 21 H 0.000000 22 H 4.281732 0.000000 23 H 2.472513 2.474108 0.000000 24 H 9.627644 8.196581 9.630165 0.000000 25 H 9.312696 8.012121 9.220574 1.753909 0.000000 26 C 9.469279 9.330539 10.185728 2.883153 3.417254 27 C 9.915376 9.347217 10.329847 2.166006 2.208778 28 H 5.700156 5.978143 5.527044 7.419000 6.138611 29 H 8.282122 7.826344 8.420037 3.893292 2.375492 30 H 4.633202 4.338757 4.936839 5.005564 4.759675 31 H 10.064656 10.259085 10.961405 3.888369 4.294437 32 H 9.800931 9.420989 10.460370 2.754630 3.817354 33 H 9.881004 9.570172 10.349530 3.045783 2.439096 34 H 7.791007 8.359102 8.747612 4.099443 3.905721 35 H 7.629036 8.044181 8.644151 4.019064 4.515407 36 H 7.755693 7.626712 7.704019 6.190925 4.609083 37 H 3.617496 3.998227 3.609501 6.948003 6.192060 38 H 10.976022 10.223563 11.324391 2.423247 2.700010 39 O 5.060425 6.173058 6.417323 7.187609 7.758413 40 H 5.803105 7.009992 7.259887 6.996921 7.643635 41 H 5.998022 5.163339 6.372393 6.374282 7.202578 26 27 28 29 30 26 C 0.000000 27 C 1.529476 0.000000 28 H 7.681887 7.284799 0.000000 29 H 4.117871 3.247872 4.276766 0.000000 30 H 5.254468 5.462537 4.268210 4.285965 0.000000 31 H 1.090966 2.186116 8.263955 4.703729 6.073593 32 H 1.093788 2.156123 8.434018 4.956162 5.570140 33 H 2.148265 1.093877 6.783136 2.653527 5.589819 34 H 2.176399 2.842214 6.022354 3.324532 4.028137 35 H 2.201875 3.418234 7.046659 4.649921 3.926547 36 H 6.435404 5.694425 2.469383 2.459240 4.928904 37 H 7.208503 7.188868 2.486340 4.948135 2.446602 38 H 2.187387 1.091192 8.235762 4.069904 6.476367 39 O 6.485480 7.508817 7.896513 7.711189 4.073416 40 H 5.968564 7.125924 8.219332 7.632188 4.420756 41 H 6.702487 7.426706 8.278744 7.791130 4.110159 31 32 33 34 35 31 H 0.000000 32 H 1.761115 0.000000 33 H 2.470699 3.049658 0.000000 34 H 2.455252 3.062621 2.688525 0.000000 35 H 2.670155 2.445027 3.795553 1.768828 0.000000 36 H 6.927525 7.307337 4.994707 5.113300 6.507312 37 H 7.911691 7.729990 7.008038 5.587400 6.001661 38 H 2.587179 2.483645 1.761691 3.856991 4.298398 39 O 7.008399 6.369557 7.912392 5.616855 4.374279 40 H 6.386612 5.832964 7.541028 5.194676 3.838123 41 H 7.505671 6.329083 8.058732 6.418511 5.085437 36 37 38 39 40 36 H 0.000000 37 H 4.286693 0.000000 38 H 6.498962 8.220445 0.000000 39 O 8.693604 5.710514 8.402275 0.000000 40 H 8.790741 6.198918 7.985242 0.959768 0.000000 41 H 8.963093 6.044710 8.177985 2.585688 3.123799 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3968985 0.1931600 0.1445529 Leave Link 202 at Wed Feb 28 04:49:14 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1797.3684268328 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028157790 Hartrees. Nuclear repulsion after empirical dispersion term = 1797.3656110538 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3438 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.61% GePol: Cavity surface area = 383.882 Ang**2 GePol: Cavity volume = 482.855 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145482010 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1797.3510628528 Hartrees. Leave Link 301 at Wed Feb 28 04:49:14 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41045 LenP2D= 88605. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.80D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 04:49:17 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:49:17 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 -0.000051 0.000054 Rot= 1.000000 -0.000002 0.000011 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17860096382 Leave Link 401 at Wed Feb 28 04:49:24 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35459532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 8.34D-15 for 2511 2188. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-13 for 1888 1872. E= -1403.71353989785 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71353989785 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-05 BMatP= 7.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.23D-03 OVMax= 2.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -1403.71361802086 Delta-E= -0.000078123007 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71361802086 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 7.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-01 0.953D+00 Coeff: 0.473D-01 0.953D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=7.54D-04 DE=-7.81D-05 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.91D-06 CP: 1.00D+00 1.09D+00 E= -1403.71362013570 Delta-E= -0.000002114837 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71362013570 IErMin= 3 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 6.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-01 0.528D+00 0.531D+00 Coeff: -0.592D-01 0.528D+00 0.531D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=4.37D-04 DE=-2.11D-06 OVMax= 3.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.13D+00 6.26D-01 E= -1403.71362501693 Delta-E= -0.000004881237 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71362501693 IErMin= 4 ErrMin= 7.91D-06 ErrMax= 7.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 6.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.254D-01 0.960D-01 0.894D+00 Coeff: -0.151D-01 0.254D-01 0.960D-01 0.894D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=5.60D-05 DE=-4.88D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 1.00D+00 1.15D+00 6.96D-01 1.08D+00 E= -1403.71362510481 Delta-E= -0.000000087881 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71362510481 IErMin= 5 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 8.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02-0.255D-01-0.340D-02 0.272D+00 0.758D+00 Coeff: -0.113D-02-0.255D-01-0.340D-02 0.272D+00 0.758D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=1.78D-05 DE=-8.79D-08 OVMax= 3.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.15D+00 7.04D-01 1.14D+00 9.42D-01 E= -1403.71362511425 Delta-E= -0.000000009440 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71362511425 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.150D-01-0.126D-01 0.197D-01 0.384D+00 0.622D+00 Coeff: 0.119D-02-0.150D-01-0.126D-01 0.197D-01 0.384D+00 0.622D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=9.46D-06 DE=-9.44D-09 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 1.15D+00 7.07D-01 1.15D+00 9.86D-01 CP: 8.33D-01 E= -1403.71362511737 Delta-E= -0.000000003118 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71362511737 IErMin= 7 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.312D-02-0.394D-02-0.153D-01 0.808D-01 0.224D+00 Coeff-Com: 0.718D+00 Coeff: 0.447D-03-0.312D-02-0.394D-02-0.153D-01 0.808D-01 0.224D+00 Coeff: 0.718D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.49D-06 DE=-3.12D-09 OVMax= 5.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.15D+00 7.07D-01 1.15D+00 1.01D+00 CP: 8.88D-01 9.87D-01 E= -1403.71362511757 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71362511757 IErMin= 8 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-05 0.108D-02 0.181D-03-0.119D-01-0.237D-01 0.719D-02 Coeff-Com: 0.339D+00 0.688D+00 Coeff: 0.961D-05 0.108D-02 0.181D-03-0.119D-01-0.237D-01 0.719D-02 Coeff: 0.339D+00 0.688D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=7.88D-07 DE=-1.97D-10 OVMax= 1.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.15D+00 7.08D-01 1.15D+00 1.01D+00 CP: 9.11D-01 1.07D+00 8.82D-01 E= -1403.71362511761 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1403.71362511761 IErMin= 9 ErrMin= 3.62D-08 ErrMax= 3.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04 0.777D-03 0.494D-03-0.326D-02-0.182D-01-0.208D-01 Coeff-Com: 0.632D-01 0.263D+00 0.714D+00 Coeff: -0.420D-04 0.777D-03 0.494D-03-0.326D-02-0.182D-01-0.208D-01 Coeff: 0.632D-01 0.263D+00 0.714D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=4.55D-07 DE=-3.87D-11 OVMax= 6.28D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71362512 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 KE= 1.398943731857D+03 PE=-6.895981596963D+03 EE= 2.295973177135D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 05:04:35 2018, MaxMem= 3087007744 cpu: 10857.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49509974D+02 Leave Link 801 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:04:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41045 LenP2D= 88605. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 05:04:56 2018, MaxMem= 3087007744 cpu: 236.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:04:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:08:51 2018, MaxMem= 3087007744 cpu: 2812.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.27169236D+00-3.64729601D-01 1.76618365D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002411776 0.007429233 -0.002920372 2 6 0.001340502 -0.000309582 -0.000230894 3 6 0.000733176 -0.001117330 0.000528733 4 6 0.001373025 -0.000966033 0.000096699 5 6 0.000515642 -0.000541592 0.000721385 6 6 0.000918783 -0.000753129 0.000152546 7 6 0.000663186 -0.000057750 0.000809207 8 8 -0.008574167 -0.005173513 -0.004682614 9 14 -0.008382845 0.003349153 0.000125904 10 1 0.001601415 0.001310382 -0.000330076 11 6 0.002220056 0.000811191 0.002256382 12 6 0.003328298 -0.001954449 0.001997869 13 6 -0.000522744 0.000565916 0.000284530 14 6 0.000132939 -0.000031687 0.000050711 15 6 -0.000068707 0.000501090 0.000110104 16 6 0.000118648 -0.000122172 -0.000010823 17 6 0.000214188 0.000157061 0.000206960 18 6 -0.000044181 -0.000015023 -0.000155686 19 1 0.000020173 -0.000009866 -0.000001528 20 1 -0.000028138 0.000021754 0.000004988 21 1 0.000011307 -0.000011547 0.000008174 22 1 0.000013375 -0.000011181 0.000021194 23 1 -0.000013281 -0.000001720 -0.000000526 24 1 0.000390069 0.000011431 0.000195262 25 1 0.000107219 -0.000334727 0.000157204 26 6 0.000566478 -0.000259712 0.000609358 27 6 0.001703241 -0.001973971 0.000061514 28 1 0.000036297 0.000043029 0.000016174 29 1 0.000026382 -0.000078920 0.000063740 30 1 0.000042710 -0.000025508 -0.000008961 31 1 -0.000050840 -0.000016430 -0.000005340 32 1 0.000001947 0.000031057 0.000047906 33 1 0.000081720 -0.000137314 -0.000085778 34 1 0.000300464 0.000174814 0.000197768 35 1 0.000031154 -0.000192973 0.000222638 36 1 0.000010459 -0.000016278 0.000024444 37 1 0.000015706 -0.000034221 -0.000008323 38 1 0.000039788 -0.000102082 -0.000019329 39 8 -0.001105840 -0.000601254 -0.000320523 40 1 -0.000077667 0.000369075 -0.000269537 41 1 -0.000101715 0.000074779 0.000078917 ------------------------------------------------------------------- Cartesian Forces: Max 0.008574167 RMS 0.001635329 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:08:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 300 Point Number: 27 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.927099 -0.194697 -1.229359 2 6 1.822117 -0.412253 0.579930 3 6 2.881857 -0.813586 1.388472 4 6 0.603474 -0.087447 1.180335 5 6 2.721930 -0.896901 2.764263 6 6 0.437723 -0.180576 2.553750 7 6 1.499989 -0.586692 3.348115 8 8 -0.810879 0.071909 -1.796352 9 14 -2.324585 0.589335 -1.567396 10 1 0.024281 0.567805 -1.767491 11 6 1.803947 -1.887165 -1.996004 12 6 3.699686 0.032011 -1.697875 13 6 -2.711813 1.045736 0.194540 14 6 -3.361221 0.160450 1.058127 15 6 -2.328131 2.292821 0.693142 16 6 -3.616854 0.510292 2.377897 17 6 -2.574668 2.646005 2.012438 18 6 -3.221439 1.752560 2.856493 19 1 -3.676260 -0.808380 0.688363 20 1 -1.829249 3.005439 0.042754 21 1 -4.126325 -0.185034 3.033388 22 1 -2.267891 3.616775 2.380931 23 1 -3.420962 2.026405 3.885046 24 1 3.712127 0.804874 -2.468456 25 1 4.308602 0.396223 -0.870513 26 6 2.973347 -1.934013 -2.983501 27 6 4.173135 -1.302691 -2.275519 28 1 1.382038 -0.655183 4.422153 29 1 3.840484 -1.060940 0.946216 30 1 -0.224812 0.243844 0.571516 31 1 3.181474 -2.954315 -3.308887 32 1 2.727810 -1.349493 -3.874804 33 1 4.490819 -1.962756 -1.463141 34 1 1.904775 -2.660797 -1.232316 35 1 0.832354 -1.998653 -2.473377 36 1 3.553729 -1.206991 3.384310 37 1 -0.518353 0.074397 2.994528 38 1 5.024629 -1.175399 -2.945932 39 8 -3.301551 -0.673612 -1.935408 40 1 -2.948134 -1.338483 -2.530554 41 1 -2.589608 1.762958 -2.427389 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11534 NET REACTION COORDINATE UP TO THIS POINT = 3.13783 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. Point Number 28 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:08:51 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.928424 -0.191101 -1.230674 2 6 0 1.823807 -0.412480 0.579640 3 6 0 2.882788 -0.814958 1.389071 4 6 0 0.605141 -0.088607 1.180397 5 6 0 2.722603 -0.897680 2.765073 6 6 0 0.438884 -0.181563 2.553918 7 6 0 1.500867 -0.586830 3.349029 8 8 0 -0.817356 0.067712 -1.800801 9 14 0 -2.329135 0.591062 -1.567420 10 1 0 0.018378 0.569983 -1.774658 11 6 0 1.806568 -1.885999 -1.993333 12 6 0 3.703779 0.029715 -1.695550 13 6 0 -2.712518 1.046521 0.194873 14 6 0 -3.361060 0.160462 1.058199 15 6 0 -2.328230 2.293458 0.693315 16 6 0 -3.616675 0.510163 2.377911 17 6 0 -2.574371 2.646204 2.012730 18 6 0 -3.221458 1.752560 2.856359 19 1 0 -3.675893 -0.808357 0.688221 20 1 0 -1.829718 3.006053 0.042699 21 1 0 -4.126044 -0.185151 3.033512 22 1 0 -2.267575 3.616811 2.381521 23 1 0 -3.421171 2.026342 3.884917 24 1 0 3.719389 0.804198 -2.464669 25 1 0 4.311505 0.391287 -0.866484 26 6 0 2.974130 -1.934290 -2.982674 27 6 0 4.175262 -1.305090 -2.275333 28 1 0 1.382740 -0.654528 4.423014 29 1 0 3.841545 -1.062385 0.947268 30 1 0 -0.223364 0.242872 0.571562 31 1 0 3.180471 -2.954754 -3.308716 32 1 0 2.728173 -1.349161 -3.873565 33 1 0 4.492887 -1.966092 -1.463945 34 1 0 1.909763 -2.657534 -1.228027 35 1 0 0.834154 -2.000702 -2.468767 36 1 0 3.554445 -1.207637 3.384993 37 1 0 -0.517520 0.073554 2.994094 38 1 0 5.026058 -1.177190 -2.946336 39 8 0 -3.303009 -0.673981 -1.935684 40 1 0 -2.948089 -1.333772 -2.535344 41 1 0 -2.592766 1.765396 -2.426312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826798 0.000000 3 C 2.857109 1.392339 0.000000 4 C 2.752244 1.396764 2.399751 0.000000 5 C 4.134728 2.412338 1.387763 2.765762 0.000000 6 C 4.067181 2.422625 2.780419 1.386665 2.402662 7 C 4.616610 2.793601 2.408980 2.398649 1.389341 8 O 2.816262 3.587872 4.964418 3.306883 5.857516 9 Si 4.341887 4.781620 6.154825 4.077062 6.819597 10 H 2.126839 3.125305 4.486880 3.083891 5.484162 11 C 1.862573 2.965087 3.707564 3.840131 4.945536 12 C 1.848447 2.984346 3.301876 4.229259 4.660465 13 C 5.010213 4.780688 6.016532 3.642340 6.318733 14 C 5.774182 5.238333 6.328235 3.975893 6.406562 15 C 5.290923 4.957261 6.107458 3.810007 6.323484 16 C 6.652953 5.803783 6.706472 4.429029 6.505256 17 C 6.232586 5.545563 6.492240 4.275660 6.417403 18 C 6.855869 5.943530 6.782839 4.565261 6.508760 19 H 5.955798 5.514998 6.596023 4.368928 6.727706 20 H 5.095773 5.032188 6.214544 4.098758 6.585900 21 H 7.405396 6.440023 7.226657 5.082073 6.890843 22 H 6.719713 6.018419 6.866715 4.839971 6.740149 23 H 7.726868 6.662020 7.351336 5.291373 6.895644 24 H 2.391844 3.786998 4.262966 4.876694 5.589291 25 H 2.480098 2.987634 2.929810 4.261121 4.168244 26 C 2.683601 4.040944 4.513690 5.133208 5.845890 27 C 2.716720 3.804860 3.916448 5.115434 5.261359 28 H 5.698836 3.876165 3.388318 3.382231 2.145489 29 H 3.026979 2.151464 1.084263 3.387758 2.140929 30 H 2.840172 2.149525 3.381642 1.080268 3.845915 31 H 3.677453 4.839732 5.170739 5.916017 6.429006 32 H 2.994257 4.639642 5.291939 5.624837 6.653975 33 H 3.127536 3.703233 3.472352 5.062812 4.707442 34 H 2.466505 2.883629 3.345305 3.755254 4.438767 35 H 2.450502 3.576960 4.526124 4.126131 5.672388 36 H 4.998167 3.390780 2.142201 3.848488 1.082744 37 H 4.888900 3.398180 3.863631 2.139196 3.390301 38 H 3.675759 4.824075 4.849801 6.144871 6.164757 39 O 5.300764 5.716596 7.024098 5.032520 7.645597 40 H 5.175736 5.772599 7.047647 5.289860 7.774403 41 H 5.069377 5.769316 7.155212 5.164522 7.892756 6 7 8 9 10 6 C 0.000000 7 C 1.387175 0.000000 8 O 4.539146 5.685362 0.000000 9 Si 5.024371 6.342541 1.616737 0.000000 10 H 4.413413 5.457854 0.975403 2.356737 0.000000 11 C 5.045111 5.506553 3.277046 4.839553 3.045865 12 C 5.363036 5.539019 4.522520 6.060329 3.725632 13 C 4.123665 5.510822 2.921031 1.860135 3.400578 14 C 4.098015 5.426296 3.827913 2.853798 4.428700 15 C 4.152649 5.478218 3.668419 2.830031 3.816782 16 C 4.117890 5.323129 5.049117 4.150896 5.519150 17 C 4.167596 5.370826 4.927347 4.135363 5.037594 18 C 4.150952 5.292998 5.505231 4.659951 5.774197 19 H 4.561258 5.824759 3.890239 2.976583 4.649003 20 H 4.649050 5.910451 3.613477 2.945180 3.557060 21 H 4.590053 5.650046 5.863611 4.999996 6.392570 22 H 4.667149 5.727812 5.673716 4.975247 5.637602 23 H 4.641813 5.598420 6.553127 5.742870 6.781023 24 H 6.076155 6.376197 4.643833 6.118425 3.772063 25 H 5.198510 5.160131 5.223300 6.680518 4.391771 26 C 6.336669 6.639023 4.447494 6.041934 4.057975 27 C 6.208421 6.269109 5.199615 6.812027 4.587621 28 H 2.146644 1.082580 6.640627 7.156453 6.463130 29 H 3.864619 3.387239 5.525791 6.865482 4.968916 30 H 2.132709 3.372788 2.451860 3.021714 2.381216 31 H 7.041120 7.263175 5.233711 6.779431 4.977544 32 H 6.922187 7.365684 4.344497 5.887201 3.928297 33 H 5.980193 5.832604 5.696359 7.286270 5.152616 34 H 4.753633 5.040284 3.897719 5.351338 3.780610 35 H 5.356572 6.024143 2.729835 4.187608 2.784906 36 H 3.383820 2.145664 6.901566 7.897989 6.502746 37 H 1.083304 2.153131 4.804264 4.935299 4.824378 38 H 7.230922 7.239276 6.083380 7.689408 5.431603 39 O 5.865216 7.142340 2.597455 1.638408 3.550350 40 H 6.220913 7.414647 2.654004 2.241643 3.605947 41 H 6.146888 7.459582 2.534852 1.478600 2.944781 11 12 13 14 15 11 C 0.000000 12 C 2.712572 0.000000 13 C 5.814642 6.765831 0.000000 14 C 6.340681 7.583679 1.396796 0.000000 15 C 6.463938 6.871415 1.396772 2.397822 0.000000 16 C 7.366202 8.391243 2.422981 1.388981 2.770938 17 C 7.468737 7.746775 2.425422 2.776494 1.387758 18 C 7.876527 8.464454 2.800182 2.405753 2.401914 19 H 6.197533 7.800275 2.147570 1.083796 3.381934 20 H 6.426521 6.519178 2.154590 3.387276 1.086098 21 H 7.959770 9.149662 3.401903 2.146278 3.853850 22 H 8.125202 8.071359 3.403791 3.859176 2.145922 23 H 8.785755 9.267850 3.883125 3.387544 3.384109 24 H 3.334397 1.091610 6.964288 7.934592 6.983155 25 H 3.567986 1.089685 7.133913 7.913655 7.080770 26 C 1.531121 2.458942 7.163799 7.800723 7.713739 27 C 2.455136 1.529755 7.685929 8.369972 8.003613 28 H 6.547187 6.579684 6.127143 5.872804 6.030968 29 H 3.669687 2.862892 6.925990 7.306517 7.027966 30 H 3.902743 4.539569 2.642657 3.176279 2.941121 31 H 2.181761 3.432669 7.938052 8.459678 8.596847 32 H 2.161672 2.756240 7.203652 7.979976 7.726078 33 H 2.739156 2.158606 7.984070 8.518681 8.326174 34 H 1.091608 3.264718 6.091810 6.399180 6.794444 35 H 1.088478 3.599334 5.381396 5.891514 6.199939 36 H 5.695755 5.231181 7.384641 7.423603 7.355859 37 H 5.840861 6.309837 3.687861 3.441070 3.674266 38 H 3.431580 2.183920 8.642780 9.389854 8.909434 39 O 5.251675 7.046129 2.801442 3.108536 4.082588 40 H 4.817209 6.841908 3.629790 3.913672 4.895432 41 H 5.733611 6.572144 2.720613 3.912532 3.175044 16 17 18 19 20 16 C 0.000000 17 C 2.404668 0.000000 18 C 1.388763 1.388895 0.000000 19 H 2.144074 3.860267 3.386094 0.000000 20 H 3.856929 2.136592 3.380070 4.286582 0.000000 21 H 1.082927 3.386186 2.145783 2.468078 4.939824 22 H 3.386938 1.082686 2.147277 4.942949 2.456590 23 H 2.146646 2.146248 1.082946 4.280101 4.272611 24 H 8.795162 7.940498 8.797050 8.199466 6.475156 25 H 8.567162 7.796783 8.512236 8.225252 6.736337 26 C 8.840245 8.759044 9.277526 7.678932 7.525744 27 C 9.255382 8.919516 9.507626 8.406547 7.747193 28 H 5.525676 5.688851 5.426520 6.289841 6.550336 29 H 7.755302 7.486844 7.839296 7.526188 7.038016 30 H 3.853428 3.657897 4.060545 3.610907 3.239636 31 H 9.515491 9.633625 10.057418 8.221451 8.477334 32 H 9.099183 8.872902 9.503192 7.881270 7.421548 33 H 9.308958 9.127250 9.591899 8.526496 8.183369 34 H 7.319741 7.664177 7.903200 6.187973 6.904685 35 H 7.043054 7.300383 7.674108 5.632831 6.202521 36 H 7.442447 7.368690 7.413169 7.727210 7.610212 37 H 3.189839 3.436894 3.185799 4.008757 4.362585 38 H 10.290364 9.847701 10.501249 9.437690 8.569452 39 O 4.484159 5.210040 5.372004 2.653672 4.430264 40 H 5.290291 6.055151 6.218572 3.346211 5.170216 41 H 5.069967 4.525623 5.319966 4.183024 2.866616 21 22 23 24 25 21 H 0.000000 22 H 4.281813 0.000000 23 H 2.472335 2.473980 0.000000 24 H 9.631180 8.200005 9.633197 0.000000 25 H 9.313135 8.014851 9.221903 1.753651 0.000000 26 C 9.469237 9.330851 10.185789 2.884971 3.416890 27 C 9.917145 9.349949 10.332130 2.166279 2.209323 28 H 5.700677 5.978029 5.527583 7.418086 6.135975 29 H 8.282779 7.827727 8.421227 3.891063 2.371439 30 H 4.634146 4.340301 4.938123 5.007902 4.759731 31 H 10.063782 10.258922 10.960901 3.890061 4.294150 32 H 9.800149 9.420428 10.459565 2.757617 3.818198 33 H 9.883564 9.573936 10.352882 3.045366 2.438666 34 H 7.791300 8.357416 8.746414 4.097270 3.897998 35 H 7.627244 8.043784 8.642579 4.023936 4.514520 36 H 7.756218 7.627462 7.705048 6.188152 4.604862 37 H 3.618000 3.999076 3.610836 6.948621 6.190678 38 H 10.977417 10.225731 11.326267 2.421836 2.701202 39 O 5.060558 6.174243 6.417562 7.195756 7.762654 40 H 5.806812 7.010487 7.261813 7.002227 7.646086 41 H 5.997104 5.162243 6.370711 6.385035 7.210422 26 27 28 29 30 26 C 0.000000 27 C 1.529360 0.000000 28 H 7.682092 7.286238 0.000000 29 H 4.117897 3.248912 4.277018 0.000000 30 H 5.253246 5.463415 4.268322 4.285830 0.000000 31 H 1.090975 2.186066 8.264535 4.704411 6.071858 32 H 1.093873 2.156469 8.433619 4.956034 5.568240 33 H 2.148063 1.093691 6.785979 2.656103 5.591586 34 H 2.175947 2.838739 6.018643 3.317860 4.025060 35 H 2.201820 3.418230 7.043421 4.646949 3.923719 36 H 6.435213 5.695102 2.469762 2.458867 4.928611 37 H 7.207275 7.189556 2.486544 4.947859 2.446192 38 H 2.187448 1.091081 8.237370 4.071413 6.476775 39 O 6.487453 7.512536 7.898712 7.714073 4.075674 40 H 5.969373 7.128153 8.224123 7.635534 4.422986 41 H 6.707275 7.433497 8.280939 7.796009 4.113320 31 32 33 34 35 31 H 0.000000 32 H 1.761124 0.000000 33 H 2.470439 3.049769 0.000000 34 H 2.456075 3.062761 2.684452 0.000000 35 H 2.668508 2.446481 3.794364 1.768558 0.000000 36 H 6.928060 7.306806 4.996811 5.107557 6.503494 37 H 7.910196 7.728090 7.009882 5.583623 5.997700 38 H 2.587903 2.483869 1.761851 3.854257 4.298640 39 O 7.008756 6.370746 7.916317 5.622121 4.377269 40 H 6.386309 5.831897 7.544260 5.201937 3.841171 41 H 7.509242 6.333039 8.065769 6.424247 5.092060 36 37 38 39 40 36 H 0.000000 37 H 4.286625 0.000000 38 H 6.500177 8.220968 0.000000 39 O 8.695922 5.711432 8.405236 0.000000 40 H 8.794842 6.201847 7.986266 0.959627 0.000000 41 H 8.966515 6.045641 8.183869 2.587609 3.121375 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3966035 0.1930279 0.1444468 Leave Link 202 at Wed Feb 28 05:08:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1796.8600192274 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028147407 Hartrees. Nuclear repulsion after empirical dispersion term = 1796.8572044867 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 383.980 Ang**2 GePol: Cavity volume = 483.007 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145470806 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1796.8426574061 Hartrees. Leave Link 301 at Wed Feb 28 05:08:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41034 LenP2D= 88578. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.81D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 05:08:55 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:08:55 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000084 -0.000037 0.000056 Rot= 1.000000 -0.000002 0.000010 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17892850847 Leave Link 401 at Wed Feb 28 05:09:03 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3080. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1872 95. Iteration 1 A^-1*A deviation from unit magnitude is 1.57D-14 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 6.61D-13 for 1888 1872. E= -1403.71402477747 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71402477747 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=9.75D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 1.00D+00 E= -1403.71406075372 Delta-E= -0.000035976243 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71406075372 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-02 0.101D+01 Coeff: -0.917D-02 0.101D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=3.16D-04 DE=-3.60D-05 OVMax= 4.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.07D+00 E= -1403.71406161039 Delta-E= -0.000000856669 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71406161039 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.545D+00 0.508D+00 Coeff: -0.529D-01 0.545D+00 0.508D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.94D-04 DE=-8.57D-07 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.10D+00 6.13D-01 E= -1403.71406318663 Delta-E= -0.000001576239 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71406318663 IErMin= 4 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-02 0.120D-02 0.100D+00 0.908D+00 Coeff: -0.887D-02 0.120D-02 0.100D+00 0.908D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=5.14D-05 DE=-1.58D-06 OVMax= 4.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.10D+00 6.88D-01 1.04D+00 E= -1403.71406322896 Delta-E= -0.000000042334 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71406322896 IErMin= 5 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-03-0.415D-01 0.154D-02 0.354D+00 0.685D+00 Coeff: 0.459D-03-0.415D-01 0.154D-02 0.354D+00 0.685D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.27D-05 DE=-4.23D-08 OVMax= 2.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.10D+00 6.99D-01 1.09D+00 9.55D-01 E= -1403.71406323513 Delta-E= -0.000000006175 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71406323513 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.210D-01-0.909D-02 0.857D-01 0.334D+00 0.609D+00 Coeff: 0.107D-02-0.210D-01-0.909D-02 0.857D-01 0.334D+00 0.609D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=3.74D-06 DE=-6.17D-09 OVMax= 8.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.10D+00 7.02D-01 1.11D+00 9.46D-01 CP: 9.29D-01 E= -1403.71406323617 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71406323617 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 9.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.169D-02-0.315D-02-0.151D-01 0.265D-01 0.194D+00 Coeff-Com: 0.799D+00 Coeff: 0.268D-03-0.169D-02-0.315D-02-0.151D-01 0.265D-01 0.194D+00 Coeff: 0.799D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.36D-06 DE=-1.03D-09 OVMax= 3.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.10D+00 7.02D-01 1.11D+00 9.76D-01 CP: 1.00D+00 9.73D-01 E= -1403.71406323619 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71406323619 IErMin= 8 ErrMin= 8.82D-08 ErrMax= 8.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-12 BMatP= 5.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-05 0.180D-02-0.312D-03-0.172D-01-0.282D-01 0.104D-01 Coeff-Com: 0.351D+00 0.682D+00 Coeff: -0.648D-05 0.180D-02-0.312D-03-0.172D-01-0.282D-01 0.104D-01 Coeff: 0.351D+00 0.682D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.20D-09 MaxDP=6.60D-07 DE=-2.55D-11 OVMax= 9.95D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71406324 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0034 KE= 1.398932327335D+03 PE=-6.894958957504D+03 EE= 2.295469909526D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 05:22:35 2018, MaxMem= 3087007744 cpu: 9674.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:22:35 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49297756D+02 Leave Link 801 at Wed Feb 28 05:22:36 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:22:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:22:36 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:22:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:22:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41034 LenP2D= 88578. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 05:22:56 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:22:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:26:52 2018, MaxMem= 3087007744 cpu: 2818.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.26534621D+00-3.49325391D-01 1.76466300D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002677341 0.006581919 -0.002346355 2 6 0.001210445 -0.000103232 -0.000222088 3 6 0.000670097 -0.000940320 0.000378289 4 6 0.001176349 -0.000816271 0.000027415 5 6 0.000514889 -0.000570623 0.000522329 6 6 0.000844991 -0.000713751 0.000091765 7 6 0.000661352 -0.000096632 0.000607050 8 8 -0.004812214 -0.002828362 -0.004420786 9 14 -0.007866466 0.002652093 -0.000097965 10 1 -0.001333399 -0.000687432 -0.000335553 11 6 0.001802910 0.000897812 0.001891534 12 6 0.002912344 -0.001651304 0.001646341 13 6 -0.000562539 0.000546505 0.000229032 14 6 0.000076186 0.000000889 0.000085771 15 6 -0.000136671 0.000444674 0.000121825 16 6 0.000123944 -0.000097352 0.000054892 17 6 0.000177157 0.000134275 0.000218501 18 6 -0.000017599 -0.000002102 -0.000059988 19 1 0.000024367 0.000001894 -0.000009045 20 1 -0.000024937 0.000045900 -0.000001297 21 1 0.000020410 -0.000006206 0.000002279 22 1 0.000022490 0.000004382 0.000036835 23 1 -0.000009639 -0.000005344 -0.000010982 24 1 0.000461786 -0.000060975 0.000237094 25 1 0.000220847 -0.000317572 0.000255379 26 6 0.000542823 -0.000222245 0.000642258 27 6 0.001521177 -0.001703843 0.000173153 28 1 0.000043705 0.000037830 0.000062955 29 1 0.000074637 -0.000099221 0.000072214 30 1 0.000107456 -0.000052707 0.000021335 31 1 -0.000055255 -0.000023345 0.000009273 32 1 0.000024671 0.000024303 0.000092730 33 1 0.000139678 -0.000223998 -0.000047838 34 1 0.000324653 0.000165800 0.000292675 35 1 0.000127407 -0.000151636 0.000262450 36 1 0.000048599 -0.000042301 0.000057051 37 1 0.000058723 -0.000055004 -0.000026414 38 1 0.000102035 -0.000133918 -0.000027316 39 8 -0.001731272 -0.000334211 -0.000176137 40 1 -0.000014262 0.000234601 -0.000335133 41 1 -0.000149214 0.000167031 0.000024475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866466 RMS 0.001334029 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:26:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 300 Point Number: 28 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.928424 -0.191101 -1.230674 2 6 1.823807 -0.412480 0.579640 3 6 2.882788 -0.814958 1.389071 4 6 0.605141 -0.088607 1.180397 5 6 2.722603 -0.897680 2.765073 6 6 0.438884 -0.181563 2.553918 7 6 1.500867 -0.586830 3.349029 8 8 -0.817356 0.067712 -1.800801 9 14 -2.329135 0.591062 -1.567420 10 1 0.018378 0.569983 -1.774658 11 6 1.806568 -1.885999 -1.993333 12 6 3.703779 0.029715 -1.695550 13 6 -2.712518 1.046521 0.194873 14 6 -3.361060 0.160462 1.058199 15 6 -2.328230 2.293458 0.693315 16 6 -3.616675 0.510163 2.377911 17 6 -2.574371 2.646204 2.012730 18 6 -3.221458 1.752560 2.856359 19 1 -3.675893 -0.808357 0.688221 20 1 -1.829718 3.006053 0.042699 21 1 -4.126044 -0.185151 3.033512 22 1 -2.267575 3.616811 2.381521 23 1 -3.421171 2.026342 3.884917 24 1 3.719389 0.804198 -2.464669 25 1 4.311505 0.391287 -0.866484 26 6 2.974130 -1.934290 -2.982674 27 6 4.175262 -1.305090 -2.275333 28 1 1.382740 -0.654528 4.423014 29 1 3.841545 -1.062385 0.947268 30 1 -0.223364 0.242872 0.571562 31 1 3.180471 -2.954754 -3.308716 32 1 2.728173 -1.349161 -3.873565 33 1 4.492887 -1.966092 -1.463945 34 1 1.909763 -2.657534 -1.228027 35 1 0.834154 -2.000702 -2.468767 36 1 3.554445 -1.207637 3.384993 37 1 -0.517520 0.073554 2.994094 38 1 5.026058 -1.177190 -2.946336 39 8 -3.303009 -0.673981 -1.935684 40 1 -2.948089 -1.333772 -2.535344 41 1 -2.592766 1.765396 -2.426312 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11557 NET REACTION COORDINATE UP TO THIS POINT = 3.25340 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. Point Number 29 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:26:52 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.930082 -0.187701 -1.231831 2 6 0 1.825550 -0.412539 0.579314 3 6 0 2.883769 -0.816221 1.389541 4 6 0 0.606805 -0.089720 1.180401 5 6 0 2.723379 -0.898492 2.765736 6 6 0 0.440100 -0.182575 2.553997 7 6 0 1.501854 -0.586964 3.349817 8 8 0 -0.823197 0.064639 -1.805622 9 14 0 -2.333926 0.592525 -1.567551 10 1 0 0.008496 0.568409 -1.781844 11 6 0 1.809105 -1.884744 -1.990603 12 6 0 3.707960 0.027402 -1.693194 13 6 0 -2.713393 1.047260 0.195179 14 6 0 -3.361002 0.160463 1.058359 15 6 0 -2.328512 2.294076 0.693476 16 6 0 -3.616503 0.510019 2.378041 17 6 0 -2.574169 2.646383 2.013050 18 6 0 -3.221487 1.752548 2.856321 19 1 0 -3.675521 -0.808339 0.688104 20 1 0 -1.830387 3.006785 0.042685 21 1 0 -4.125679 -0.185326 3.033725 22 1 0 -2.267210 3.616808 2.382208 23 1 0 -3.421367 2.026269 3.884850 24 1 0 3.728169 0.803491 -2.460537 25 1 0 4.315112 0.385265 -0.861949 26 6 0 2.974871 -1.934611 -2.981715 27 6 0 4.177409 -1.307544 -2.275047 28 1 0 1.383660 -0.653794 4.423881 29 1 0 3.842798 -1.064103 0.948487 30 1 0 -0.221713 0.241859 0.571526 31 1 0 3.179274 -2.955274 -3.308411 32 1 0 2.728663 -1.348710 -3.872029 33 1 0 4.495349 -1.970055 -1.464953 34 1 0 1.915586 -2.653625 -1.222894 35 1 0 0.835984 -2.003046 -2.463664 36 1 0 3.555245 -1.208446 3.385701 37 1 0 -0.516548 0.072496 2.993617 38 1 0 5.027722 -1.179531 -2.946685 39 8 0 -3.305124 -0.674373 -1.935844 40 1 0 -2.948678 -1.328616 -2.541026 41 1 0 -2.596413 1.768126 -2.425298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828038 0.000000 3 C 2.859397 1.392572 0.000000 4 C 2.753093 1.396731 2.399190 0.000000 5 C 4.137038 2.413025 1.387950 2.765372 0.000000 6 C 4.068484 2.423165 2.780105 1.386788 2.402234 7 C 4.618906 2.794797 2.409343 2.398902 1.389361 8 O 2.823730 3.596036 4.972582 3.314372 5.865418 9 Si 4.347784 4.787528 6.160625 4.082229 6.824722 10 H 2.136985 3.136719 4.499119 3.092895 5.495713 11 C 1.862882 2.961779 3.704325 3.837044 4.942808 12 C 1.849318 2.983506 3.300643 4.229472 4.659263 13 C 5.012320 4.783364 6.018911 3.645148 6.320775 14 C 5.775964 5.240051 6.329357 3.977559 6.407512 15 C 5.291658 4.959337 6.109527 3.812566 6.325215 16 C 6.654516 5.805382 6.707427 4.430616 6.506021 17 C 6.232941 5.547082 6.493649 4.277635 6.418464 18 C 6.856837 5.945161 6.784112 4.567108 6.509811 19 H 5.957695 5.516364 6.596694 4.370021 6.728343 20 H 5.096102 5.034444 6.217127 4.101542 6.588094 21 H 7.407240 6.441497 7.227291 5.083341 6.891300 22 H 6.719585 6.019696 6.868021 4.841761 6.740994 23 H 7.727877 6.663669 7.352623 5.293168 6.896705 24 H 2.392759 3.786738 4.261406 4.878234 5.587511 25 H 2.480619 2.985239 2.926007 4.260087 4.164341 26 C 2.684283 4.039625 4.512978 5.131722 5.845509 27 C 2.718976 3.805214 3.917156 5.115900 5.262226 28 H 5.701131 3.877392 3.388795 3.382580 2.145733 29 H 3.029909 2.151770 1.084302 3.387456 2.140775 30 H 2.840218 2.149321 3.381227 1.080331 3.845584 31 H 3.678604 4.838644 5.170457 5.914256 6.429110 32 H 2.992712 4.637509 5.290721 5.622667 6.653018 33 H 3.132368 3.705768 3.475149 5.065011 4.710293 34 H 2.465983 2.877243 3.337401 3.749979 4.431951 35 H 2.451518 3.573327 4.522075 4.122201 5.668237 36 H 5.000467 3.391330 2.142282 3.848142 1.082788 37 H 4.889591 3.398461 3.863293 2.139156 3.389966 38 H 3.676932 4.824402 4.850916 6.145326 6.166095 39 O 5.304702 5.719999 7.027141 5.035473 7.648394 40 H 5.178607 5.776588 7.051903 5.293896 7.779393 41 H 5.073340 5.773798 7.159905 5.168487 7.896699 6 7 8 9 10 6 C 0.000000 7 C 1.387148 0.000000 8 O 4.545692 5.692890 0.000000 9 Si 5.028237 6.347040 1.617914 0.000000 10 H 4.421513 5.467993 0.972658 2.352328 0.000000 11 C 5.042316 5.504428 3.280750 4.845673 3.050202 12 C 5.362987 5.538620 4.532705 6.069559 3.739864 13 C 4.125656 5.512779 2.922600 1.859569 3.398029 14 C 4.099145 5.427412 3.827796 2.852537 4.425685 15 C 4.154582 5.479802 3.671764 2.829761 3.816640 16 C 4.119063 5.324030 5.050144 4.149639 5.518031 17 C 4.169106 5.371726 4.930878 4.134822 5.038785 18 C 4.152508 5.294034 5.507681 4.658762 5.774734 19 H 4.561960 5.825713 3.887996 2.974941 4.644143 20 H 4.651218 5.912359 3.617582 2.945346 3.557538 21 H 4.590914 5.650695 5.864141 4.998717 6.391340 22 H 4.668442 5.728333 5.678116 4.975071 5.640116 23 H 4.643392 5.599406 6.555910 5.741675 6.782384 24 H 6.076946 6.375740 4.657225 6.131144 3.788384 25 H 5.196811 5.157385 5.234074 6.689584 4.407571 26 C 6.335519 6.638843 4.450339 6.047281 4.062534 27 C 6.209082 6.270322 5.206660 6.819699 4.598074 28 H 2.146816 1.082612 6.647787 7.160379 6.472702 29 H 3.864337 3.387339 5.534499 6.872175 4.982135 30 H 2.132682 3.372911 2.458459 3.026560 2.387044 31 H 7.039799 7.263239 5.234312 6.783277 4.980018 32 H 6.920347 7.364807 4.345492 5.891420 3.929825 33 H 5.982649 5.835750 5.704644 7.294953 5.164888 34 H 4.748479 5.035072 3.902494 5.358603 3.785619 35 H 5.352360 6.020401 2.731523 4.193845 2.786036 36 H 3.383529 2.145680 6.909510 7.903198 6.514611 37 H 1.083283 2.153070 4.809032 4.937362 4.829764 38 H 7.231714 7.240775 6.089600 7.696496 5.441027 39 O 5.867474 7.145130 2.592886 1.638260 3.542358 40 H 6.225471 7.420196 2.645684 2.239722 3.594431 41 H 6.149718 7.462854 2.535776 1.478737 2.939202 11 12 13 14 15 11 C 0.000000 12 C 2.711164 0.000000 13 C 5.816123 6.770513 0.000000 14 C 6.341060 7.586763 1.396741 0.000000 15 C 6.464263 6.875536 1.396776 2.398225 0.000000 16 C 7.365946 8.393785 2.422626 1.388896 2.771198 17 C 7.468162 7.749868 2.425125 2.776750 1.387711 18 C 7.875876 8.467081 2.799512 2.405592 2.401782 19 H 6.198003 7.802874 2.147536 1.083784 3.382224 20 H 6.427070 6.524055 2.154691 3.387614 1.086100 21 H 7.959495 9.151771 3.401641 2.146246 3.854089 22 H 8.124340 8.074367 3.403638 3.859441 2.145972 23 H 8.784920 9.270240 3.882442 3.387319 3.383921 24 H 3.336204 1.091576 6.971799 7.940558 6.989494 25 H 3.564670 1.089801 7.138322 7.915860 7.085241 26 C 1.530948 2.459106 7.165233 7.800950 7.714577 27 C 2.454167 1.530038 7.689622 8.372233 8.006922 28 H 6.545369 6.579134 6.128732 5.873804 6.032087 29 H 3.667099 2.861475 6.928850 7.307966 7.030466 30 H 3.900150 4.540625 2.645521 3.177856 2.943649 31 H 2.181746 3.432898 7.938448 8.458824 8.596888 32 H 2.161639 2.756815 7.204085 7.979371 7.725849 33 H 2.738521 2.159145 7.989130 8.522234 8.331069 34 H 1.091738 3.259094 6.093843 6.400436 6.794452 35 H 1.088460 3.600638 5.382555 5.890680 6.200550 36 H 5.693068 5.229322 7.386708 7.424615 7.357603 37 H 5.837970 6.309889 3.688841 3.441494 3.675496 38 H 3.430877 2.183964 8.646084 9.391840 8.912401 39 O 5.255790 7.052285 2.802753 3.108910 4.083967 40 H 4.821694 6.846052 3.631386 3.917006 4.895968 41 H 5.739426 6.581126 2.720337 3.912165 3.174137 16 17 18 19 20 16 C 0.000000 17 C 2.404939 0.000000 18 C 1.388766 1.388909 0.000000 19 H 2.144164 3.860513 3.386068 0.000000 20 H 3.857193 2.136689 3.380062 4.286754 0.000000 21 H 1.082906 3.386375 2.145785 2.468345 4.940067 22 H 3.387144 1.082694 2.147298 4.943203 2.456891 23 H 2.146524 2.146141 1.082934 4.280044 4.272571 24 H 8.800123 7.945357 8.801557 8.205277 6.482143 25 H 8.568758 7.800030 8.514418 8.226638 6.742247 26 C 8.840215 8.759282 9.277536 7.678788 7.526945 27 C 9.257420 8.922170 9.509930 8.408209 7.751061 28 H 5.526441 5.689261 5.427256 6.290885 6.551704 29 H 7.756458 7.488555 7.840757 7.527173 7.041139 30 H 3.854868 3.659751 4.062157 3.611827 3.242272 31 H 9.514545 9.633204 10.056702 8.220078 8.477777 32 H 9.098317 8.872145 9.502252 7.880380 7.421608 33 H 9.312439 9.131599 9.595872 8.529265 8.188825 34 H 7.319793 7.662853 7.902144 6.190111 6.904654 35 H 7.041466 7.299815 7.672666 5.631576 6.204009 36 H 7.443283 7.369775 7.414299 7.727942 7.612422 37 H 3.190624 3.438053 3.187181 4.008787 4.363969 38 H 10.292225 9.850144 10.503400 9.439063 8.572936 39 O 4.484344 5.211092 5.372317 2.653345 4.431744 40 H 5.293750 6.056441 6.220881 3.350563 5.169317 41 H 5.069071 4.524462 5.318502 4.182811 2.865661 21 22 23 24 25 21 H 0.000000 22 H 4.281892 0.000000 23 H 2.472169 2.473828 0.000000 24 H 9.635746 8.204359 9.637167 0.000000 25 H 9.313903 8.018378 9.223779 1.753539 0.000000 26 C 9.469072 9.331095 10.185782 2.887263 3.416354 27 C 9.918856 9.352667 10.334411 2.166262 2.209392 28 H 5.701300 5.977903 5.528253 7.417251 6.132948 29 H 8.283543 7.829347 8.422631 3.888765 2.366733 30 H 4.635285 4.341994 4.939638 5.011028 4.760062 31 H 10.062686 10.258635 10.960257 3.892106 4.293542 32 H 9.799230 9.419692 10.458610 2.761031 3.818910 33 H 9.886632 9.578408 10.356901 3.045046 2.437956 34 H 7.791546 8.355290 8.744914 4.094981 3.888812 35 H 7.625188 8.043323 8.640836 4.030061 4.513740 36 H 7.756755 7.628306 7.706208 6.185167 4.599982 37 H 3.618551 4.000098 3.612409 6.949803 6.189357 38 H 10.979002 10.228294 11.328465 2.420238 2.702318 39 O 5.060543 6.175522 6.417746 7.206011 7.768145 40 H 5.811221 7.011408 7.264335 7.009468 7.649792 41 H 5.996295 5.161212 6.369078 6.397820 7.219802 26 27 28 29 30 26 C 0.000000 27 C 1.529277 0.000000 28 H 7.682141 7.287528 0.000000 29 H 4.117957 3.249985 4.277158 0.000000 30 H 5.251732 5.464056 4.268496 4.285777 0.000000 31 H 1.090992 2.186121 8.264949 4.705101 6.069784 32 H 1.093873 2.156597 8.432916 4.955772 5.565951 33 H 2.147946 1.093736 6.789221 2.659185 5.593790 34 H 2.175435 2.834573 6.014012 3.309928 4.021419 35 H 2.201794 3.418248 7.039795 4.643847 3.920548 36 H 6.434915 5.695698 2.470069 2.458359 4.928323 37 H 7.205767 7.190032 2.486754 4.947556 2.445840 38 H 2.187594 1.091108 8.238982 4.073049 6.477246 39 O 6.490022 7.516932 7.901343 7.717774 4.078457 40 H 5.970751 7.131080 8.230096 7.640079 4.426139 41 H 6.712605 7.440900 8.283594 7.801755 4.116995 31 32 33 34 35 31 H 0.000000 32 H 1.761182 0.000000 33 H 2.470029 3.049797 0.000000 34 H 2.457088 3.062975 2.679746 0.000000 35 H 2.666711 2.448241 3.793345 1.768701 0.000000 36 H 6.928484 7.305994 4.999269 5.100605 6.499295 37 H 7.908353 7.725821 7.012130 5.579066 5.993257 38 H 2.588603 2.484060 1.761782 3.850948 4.299087 39 O 7.009556 6.372608 7.921358 5.628636 4.380952 40 H 6.386446 5.831310 7.548703 5.210967 3.845062 41 H 7.513252 6.337518 8.073992 6.430846 5.099466 36 37 38 39 40 36 H 0.000000 37 H 4.286495 0.000000 38 H 6.501394 8.221537 0.000000 39 O 8.698777 5.712579 8.409120 0.000000 40 H 8.800087 6.205694 7.988099 0.959861 0.000000 41 H 8.970539 6.046952 8.190724 2.589911 3.118860 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3963053 0.1928839 0.1443329 Leave Link 202 at Wed Feb 28 05:26:53 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1796.3464437767 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028135073 Hartrees. Nuclear repulsion after empirical dispersion term = 1796.3436302694 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3437 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 384.100 Ang**2 GePol: Cavity volume = 483.178 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145447391 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1796.3290855303 Hartrees. Leave Link 301 at Wed Feb 28 05:26:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41025 LenP2D= 88559. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.82D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 05:26:56 2018, MaxMem= 3087007744 cpu: 31.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:26:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 -0.000067 0.000066 Rot= 1.000000 0.000000 0.000010 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17923316886 Leave Link 401 at Wed Feb 28 05:27:03 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35438907. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 5.84D-15 for 3271 3256. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2318. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-14 for 1589 1572. E= -1403.71442723490 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71442723490 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=8.69D-04 OVMax= 1.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 E= -1403.71446596588 Delta-E= -0.000038730982 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71446596588 IErMin= 2 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.58D-04 DE=-3.87D-05 OVMax= 6.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 1.11D+00 E= -1403.71446722983 Delta-E= -0.000001263946 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71446722983 IErMin= 3 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.543D+00 0.516D+00 Coeff: -0.589D-01 0.543D+00 0.516D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.78D-04 DE=-1.26D-06 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.12D+00 7.11D-01 E= -1403.71446821098 Delta-E= -0.000000981153 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71446821098 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02-0.262D-01 0.117D+00 0.916D+00 Coeff: -0.734D-02-0.262D-01 0.117D+00 0.916D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=2.61D-05 DE=-9.81D-07 OVMax= 7.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 1.00D+00 1.13D+00 8.09D-01 1.06D+00 E= -1403.71446825578 Delta-E= -0.000000044803 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71446825578 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-03-0.379D-01 0.111D-01 0.297D+00 0.730D+00 Coeff: 0.754D-03-0.379D-01 0.111D-01 0.297D+00 0.730D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=8.16D-06 DE=-4.48D-08 OVMax= 2.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.13D+00 8.21D-01 1.11D+00 9.44D-01 E= -1403.71446825924 Delta-E= -0.000000003457 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71446825924 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.154D-01-0.703D-02 0.410D-01 0.375D+00 0.605D+00 Coeff: 0.113D-02-0.154D-01-0.703D-02 0.410D-01 0.375D+00 0.605D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=2.71D-06 DE=-3.46D-09 OVMax= 9.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.13D+00 8.24D-01 1.12D+00 9.94D-01 CP: 9.18D-01 E= -1403.71446826037 Delta-E= -0.000000001132 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71446826037 IErMin= 7 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.777D-03-0.309D-02-0.190D-01 0.461D-01 0.190D+00 Coeff-Com: 0.787D+00 Coeff: 0.235D-03-0.777D-03-0.309D-02-0.190D-01 0.461D-01 0.190D+00 Coeff: 0.787D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.00D-06 DE=-1.13D-09 OVMax= 3.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.13D+00 8.25D-01 1.12D+00 1.03D+00 CP: 9.85D-01 9.74D-01 E= -1403.71446826039 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71446826039 IErMin= 8 ErrMin= 9.52D-08 ErrMax= 9.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.192D-02-0.584D-03-0.165D-01-0.320D-01 0.575D-02 Coeff-Com: 0.383D+00 0.658D+00 Coeff: -0.486D-04 0.192D-02-0.584D-03-0.165D-01-0.320D-01 0.575D-02 Coeff: 0.383D+00 0.658D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.04D-09 MaxDP=4.17D-07 DE=-1.91D-11 OVMax= 8.42D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71446826 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0034 KE= 1.398929374231D+03 PE=-6.893925359821D+03 EE= 2.294952431799D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 05:40:36 2018, MaxMem= 3087007744 cpu: 9678.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:40:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49377027D+02 Leave Link 801 at Wed Feb 28 05:40:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:40:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:40:37 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:40:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:40:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41025 LenP2D= 88559. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 05:40:57 2018, MaxMem= 3087007744 cpu: 237.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:40:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:44:52 2018, MaxMem= 3087007744 cpu: 2819.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.24725434D+00-3.34627843D-01 1.75914913D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002906732 0.005957007 -0.001909496 2 6 0.001162360 0.000018623 -0.000184176 3 6 0.000689363 -0.000821711 0.000295806 4 6 0.001112061 -0.000709004 -0.000005645 5 6 0.000528782 -0.000595230 0.000414588 6 6 0.000814857 -0.000692661 0.000035560 7 6 0.000669916 -0.000140017 0.000480281 8 8 -0.006155045 -0.003354997 -0.004262122 9 14 -0.007216376 0.002197557 -0.000338211 10 1 0.000245574 0.000319017 -0.000273577 11 6 0.001682764 0.000823969 0.001831087 12 6 0.002856595 -0.001513573 0.001628144 13 6 -0.000557616 0.000500031 0.000171540 14 6 0.000038228 0.000041018 0.000096358 15 6 -0.000181315 0.000421894 0.000111724 16 6 0.000129084 -0.000073047 0.000091583 17 6 0.000151382 0.000123083 0.000228595 18 6 0.000008025 0.000000076 0.000003935 19 1 0.000015575 -0.000001424 -0.000000110 20 1 -0.000035400 0.000035065 0.000003930 21 1 0.000019652 -0.000010768 0.000011981 22 1 0.000018379 -0.000005009 0.000030546 23 1 -0.000005159 -0.000004290 0.000002158 24 1 0.000437952 -0.000042723 0.000226892 25 1 0.000169917 -0.000318715 0.000188432 26 6 0.000529061 -0.000195283 0.000684182 27 6 0.001460762 -0.001632802 0.000262736 28 1 0.000047763 0.000032067 0.000030527 29 1 0.000050772 -0.000084736 0.000058980 30 1 0.000075132 -0.000034651 0.000005615 31 1 -0.000054953 -0.000020872 0.000014367 32 1 0.000023128 0.000028066 0.000077707 33 1 0.000110358 -0.000180632 -0.000057389 34 1 0.000277235 0.000194663 0.000215618 35 1 0.000100444 -0.000137118 0.000247464 36 1 0.000032935 -0.000044394 0.000029229 37 1 0.000041011 -0.000053659 -0.000018380 38 1 0.000077998 -0.000127474 -0.000012554 39 8 -0.001998361 -0.000300335 -0.000282646 40 1 -0.000123860 0.000313093 -0.000181344 41 1 -0.000155709 0.000089897 0.000046084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216376 RMS 0.001309286 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:44:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 300 Point Number: 29 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.930082 -0.187701 -1.231831 2 6 1.825550 -0.412539 0.579314 3 6 2.883769 -0.816221 1.389541 4 6 0.606805 -0.089720 1.180401 5 6 2.723379 -0.898492 2.765736 6 6 0.440100 -0.182575 2.553997 7 6 1.501854 -0.586964 3.349817 8 8 -0.823197 0.064639 -1.805622 9 14 -2.333926 0.592525 -1.567551 10 1 0.008496 0.568409 -1.781844 11 6 1.809105 -1.884744 -1.990603 12 6 3.707960 0.027402 -1.693194 13 6 -2.713393 1.047260 0.195179 14 6 -3.361002 0.160463 1.058359 15 6 -2.328512 2.294076 0.693476 16 6 -3.616503 0.510019 2.378041 17 6 -2.574169 2.646383 2.013050 18 6 -3.221487 1.752548 2.856321 19 1 -3.675521 -0.808339 0.688104 20 1 -1.830387 3.006785 0.042685 21 1 -4.125679 -0.185326 3.033725 22 1 -2.267210 3.616808 2.382208 23 1 -3.421367 2.026269 3.884850 24 1 3.728169 0.803491 -2.460537 25 1 4.315112 0.385265 -0.861949 26 6 2.974871 -1.934611 -2.981715 27 6 4.177409 -1.307544 -2.275047 28 1 1.383660 -0.653794 4.423881 29 1 3.842798 -1.064103 0.948487 30 1 -0.221713 0.241859 0.571526 31 1 3.179274 -2.955274 -3.308411 32 1 2.728663 -1.348710 -3.872029 33 1 4.495349 -1.970055 -1.464953 34 1 1.915586 -2.653625 -1.222894 35 1 0.835984 -2.003046 -2.463664 36 1 3.555245 -1.208446 3.385701 37 1 -0.516548 0.072496 2.993617 38 1 5.027722 -1.179531 -2.946685 39 8 -3.305124 -0.674373 -1.935844 40 1 -2.948678 -1.328616 -2.541026 41 1 -2.596413 1.768126 -2.425298 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11625 NET REACTION COORDINATE UP TO THIS POINT = 3.36965 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. Point Number 30 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:44:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.931912 -0.184305 -1.232832 2 6 0 1.827330 -0.412396 0.579046 3 6 0 2.884826 -0.817410 1.389936 4 6 0 0.608453 -0.090720 1.180359 5 6 0 2.724206 -0.899452 2.766276 6 6 0 0.441335 -0.183642 2.554020 7 6 0 1.502896 -0.587236 3.350452 8 8 0 -0.829473 0.061171 -1.810476 9 14 0 -2.338602 0.593843 -1.567853 10 1 0 0.001617 0.567672 -1.787767 11 6 0 1.811583 -1.883419 -1.987916 12 6 0 3.712255 0.025189 -1.690802 13 6 0 -2.714266 1.048033 0.195408 14 6 0 -3.360966 0.160562 1.058514 15 6 0 -2.328818 2.294708 0.693654 16 6 0 -3.616290 0.509926 2.378209 17 6 0 -2.573940 2.646563 2.013412 18 6 0 -3.221443 1.752555 2.856381 19 1 0 -3.675269 -0.808244 0.688081 20 1 0 -1.831099 3.007515 0.042699 21 1 0 -4.125261 -0.185488 3.033979 22 1 0 -2.266835 3.616809 2.382868 23 1 0 -3.421423 2.026188 3.884917 24 1 0 3.736514 0.802782 -2.456539 25 1 0 4.318650 0.379765 -0.857707 26 6 0 2.975701 -1.934877 -2.980628 27 6 0 4.179604 -1.309980 -2.274570 28 1 0 1.384610 -0.653295 4.424533 29 1 0 3.843994 -1.065645 0.949427 30 1 0 -0.220191 0.241044 0.571513 31 1 0 3.178184 -2.955734 -3.307962 32 1 0 2.729287 -1.348265 -3.870467 33 1 0 4.497606 -1.973725 -1.465616 34 1 0 1.920604 -2.650010 -1.218336 35 1 0 0.837792 -2.004839 -2.458931 36 1 0 3.556047 -1.209480 3.386207 37 1 0 -0.515580 0.071367 2.993163 38 1 0 5.029372 -1.181839 -2.946818 39 8 0 -3.307765 -0.674508 -1.936120 40 1 0 -2.950067 -1.324520 -2.544769 41 1 0 -2.600165 1.770245 -2.424514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829171 0.000000 3 C 2.861430 1.392794 0.000000 4 C 2.753868 1.396680 2.398724 0.000000 5 C 4.139086 2.413625 1.388107 2.765067 0.000000 6 C 4.069652 2.423599 2.779821 1.386906 2.401862 7 C 4.620920 2.795803 2.409634 2.399138 1.389366 8 O 2.831815 3.604537 4.981020 3.322016 5.873508 9 Si 4.353738 4.793400 6.166389 4.087350 6.829834 10 H 2.144635 3.145722 4.508785 3.100242 5.504930 11 C 1.863229 2.958624 3.701096 3.833961 4.939981 12 C 1.850201 2.982722 3.299326 4.229726 4.657976 13 C 5.014528 4.786035 6.021346 3.647923 6.322898 14 C 5.777867 5.241811 6.330575 3.979230 6.408541 15 C 5.292511 4.961362 6.111642 3.815063 6.327043 16 C 6.656133 5.806949 6.708428 4.432163 6.506830 17 C 6.233347 5.548497 6.495072 4.279523 6.419609 18 C 6.857853 5.946711 6.785404 4.568897 6.510914 19 H 5.959839 5.517896 6.597540 4.371207 6.729078 20 H 5.096562 5.036622 6.219730 4.104235 6.590377 21 H 7.409117 6.442944 7.227968 5.084578 6.891778 22 H 6.719466 6.020835 6.869339 4.843458 6.741966 23 H 7.728896 6.665200 7.353894 5.294888 6.897789 24 H 2.393405 3.786346 4.259785 4.879563 5.585711 25 H 2.481010 2.983028 2.922495 4.259182 4.160757 26 C 2.684919 4.038315 4.512075 5.130165 5.844850 27 C 2.721118 3.805519 3.917612 5.116273 5.262780 28 H 5.703092 3.878376 3.389153 3.382835 2.145909 29 H 3.032338 2.151941 1.084285 3.387113 2.140675 30 H 2.840445 2.149276 3.381017 1.080468 3.845412 31 H 3.679698 4.837583 5.169984 5.912432 6.428901 32 H 2.991276 4.635466 5.289409 5.620516 6.651904 33 H 3.136718 3.707933 3.477398 5.066794 4.712528 34 H 2.465773 2.871619 3.330350 3.745055 4.425761 35 H 2.452501 3.569925 4.518198 4.118359 5.664206 36 H 5.002431 3.391748 2.142278 3.847818 1.082770 37 H 4.890257 3.398708 3.863033 2.139155 3.389717 38 H 3.677919 4.824608 4.851734 6.145621 6.167089 39 O 5.309343 5.723982 7.030736 5.038850 7.651654 40 H 5.182180 5.780460 7.055852 5.297349 7.783654 41 H 5.077410 5.778236 7.164574 5.172381 7.900665 6 7 8 9 10 6 C 0.000000 7 C 1.387121 0.000000 8 O 4.552330 5.700487 0.000000 9 Si 5.032134 6.351518 1.618665 0.000000 10 H 4.428198 5.476216 0.973534 2.350675 0.000000 11 C 5.039445 5.502141 3.284523 4.851527 3.053503 12 C 5.362932 5.538102 4.543446 6.078762 3.751336 13 C 4.127697 5.514786 2.924024 1.859168 3.397021 14 C 4.100305 5.428566 3.827459 2.851450 4.424253 15 C 4.156552 5.481442 3.675240 2.829744 3.817202 16 C 4.120226 5.324949 5.051021 4.148606 5.517965 17 C 4.170635 5.372683 4.934525 4.134550 5.040263 18 C 4.154061 5.295102 5.510159 4.657883 5.775827 19 H 4.562705 5.826702 3.885515 2.973511 4.641385 20 H 4.653404 5.914304 3.621940 2.945717 3.558411 21 H 4.591749 5.651346 5.864453 4.997636 6.391213 22 H 4.669786 5.728969 5.682667 4.975106 5.642456 23 H 4.644947 5.600407 6.558735 5.740803 6.784086 24 H 6.077577 6.375135 4.670720 6.143326 3.801577 25 H 5.195275 5.154820 5.245230 6.698443 4.420078 26 C 6.334206 6.638364 4.453404 6.052451 4.065814 27 C 6.209555 6.271204 5.214047 6.827224 4.606314 28 H 2.146895 1.082591 6.654920 7.164241 6.480439 29 H 3.864032 3.387409 5.543291 6.878597 4.992376 30 H 2.132677 3.373067 2.465248 3.031339 2.392088 31 H 7.038301 7.262979 5.235026 6.786929 4.981562 32 H 6.918462 7.363754 4.346820 5.895533 3.930476 33 H 5.984581 5.838249 5.712924 7.303191 5.174591 34 H 4.743614 5.030242 3.906924 5.365219 3.789490 35 H 5.348235 6.016718 2.732886 4.199601 2.787016 36 H 3.383240 2.145669 6.917576 7.908323 6.523974 37 H 1.083310 2.153058 4.813895 4.939561 4.834367 38 H 7.232269 7.241906 6.096098 7.703352 5.448166 39 O 5.870098 7.148281 2.588232 1.638173 3.537941 40 H 6.229033 7.424695 2.637470 2.237939 3.586904 41 H 6.152576 7.466128 2.536400 1.478581 2.936137 11 12 13 14 15 11 C 0.000000 12 C 2.709910 0.000000 13 C 5.817527 6.775261 0.000000 14 C 6.341439 7.589961 1.396702 0.000000 15 C 6.464556 6.879746 1.396788 2.398547 0.000000 16 C 7.365660 8.396391 2.422359 1.388826 2.771417 17 C 7.467542 7.753002 2.424898 2.776948 1.387677 18 C 7.875206 8.469760 2.798992 2.405459 2.401686 19 H 6.198589 7.805715 2.147560 1.083785 3.382494 20 H 6.427579 6.529017 2.154733 3.387848 1.086077 21 H 7.959178 9.153938 3.401465 2.146243 3.854309 22 H 8.123408 8.077378 3.403497 3.859622 2.145982 23 H 8.784051 9.272648 3.881924 3.387148 3.383792 24 H 3.337761 1.091602 6.978936 7.946211 6.995557 25 H 3.561567 1.089718 7.142656 7.918109 7.089610 26 C 1.530783 2.459273 7.166637 7.801210 7.715417 27 C 2.453268 1.530319 7.693274 8.374493 8.010224 28 H 6.543318 6.578418 6.130317 5.874771 6.033218 29 H 3.664346 2.859734 6.931591 7.309373 7.032852 30 H 3.897708 4.541893 2.648225 3.179325 2.945974 31 H 2.181738 3.433124 7.938811 8.458008 8.596927 32 H 2.161613 2.757452 7.204572 7.978884 7.725729 33 H 2.737823 2.159430 7.993818 8.525465 8.335588 34 H 1.091696 3.254216 6.095589 6.401432 6.794374 35 H 1.088516 3.601884 5.383555 5.889902 6.200993 36 H 5.690215 5.227315 7.388801 7.425647 7.359403 37 H 5.835069 6.310011 3.689922 3.441953 3.676794 38 H 3.430143 2.183871 8.649269 9.393748 8.915290 39 O 5.260406 7.059067 2.804068 3.109342 4.085375 40 H 4.826569 6.851095 3.632242 3.918922 4.896135 41 H 5.744859 6.590159 2.720037 3.911698 3.173588 16 17 18 19 20 16 C 0.000000 17 C 2.405159 0.000000 18 C 1.388769 1.388923 0.000000 19 H 2.144197 3.860715 3.386026 0.000000 20 H 3.857391 2.136776 3.380057 4.286898 0.000000 21 H 1.082906 3.386542 2.145795 2.468513 4.940264 22 H 3.387296 1.082677 2.147309 4.943388 2.457132 23 H 2.146438 2.146071 1.082938 4.279977 4.272561 24 H 8.804787 7.949958 8.805814 8.210881 6.488864 25 H 8.570377 7.803172 8.516572 8.228218 6.747978 26 C 8.840166 8.759483 9.277522 7.678810 7.528152 27 C 9.259393 8.924762 9.512165 8.409998 7.754937 28 H 5.527162 5.689699 5.427977 6.291856 6.553074 29 H 7.757556 7.490156 7.842138 7.528205 7.044109 30 H 3.856155 3.661384 4.063594 3.612776 3.244693 31 H 9.513580 9.632740 10.055960 8.218874 8.478218 32 H 9.097536 8.871466 9.501408 7.879741 7.421779 33 H 9.315515 9.135505 9.599403 8.531860 8.193917 34 H 7.319666 7.661514 7.901047 6.191956 6.904568 35 H 7.039944 7.299131 7.671241 5.630563 6.205226 36 H 7.444114 7.370914 7.415440 7.728700 7.614686 37 H 3.191380 3.439243 3.188542 4.008835 4.365409 38 H 10.293952 9.852457 10.505415 9.440489 8.576361 39 O 4.484585 5.212180 5.372722 2.653182 4.433233 40 H 5.295729 6.057061 6.222094 3.353174 5.168520 41 H 5.068240 4.523694 5.317344 4.182427 2.865212 21 22 23 24 25 21 H 0.000000 22 H 4.281957 0.000000 23 H 2.472043 2.473722 0.000000 24 H 9.640020 8.208460 9.640895 0.000000 25 H 9.314739 8.021745 9.225613 1.753308 0.000000 26 C 9.468871 9.331264 10.185723 2.889339 3.415827 27 C 9.920482 9.355296 10.336581 2.166380 2.209542 28 H 5.701856 5.977895 5.528903 7.416250 6.130078 29 H 8.284266 7.830860 8.423944 3.886280 2.362254 30 H 4.636296 4.343449 4.940979 5.013997 4.760567 31 H 10.061550 10.258270 10.959557 3.893982 4.293014 32 H 9.798380 9.418992 10.457732 2.764182 3.819540 33 H 9.889286 9.582409 10.360431 3.044697 2.437312 34 H 7.791568 8.353223 8.743413 4.092975 3.880749 35 H 7.623254 8.042678 8.639127 4.035508 4.512940 36 H 7.757262 7.629267 7.707357 6.182188 4.595440 37 H 3.619038 4.001189 3.613928 6.950865 6.188222 38 H 10.980435 10.230700 11.330490 2.418796 2.703353 39 O 5.060566 6.176779 6.418033 7.216307 7.774103 40 H 5.813854 7.011786 7.265692 7.017376 7.654085 41 H 5.995494 5.160604 6.367801 6.410189 7.228992 26 27 28 29 30 26 C 0.000000 27 C 1.529182 0.000000 28 H 7.681825 7.288430 0.000000 29 H 4.117624 3.250614 4.277261 0.000000 30 H 5.250339 5.464802 4.268605 4.285774 0.000000 31 H 1.091007 2.186149 8.264963 4.705433 6.067839 32 H 1.093913 2.156796 8.431973 4.955181 5.563858 33 H 2.147782 1.093659 6.791769 2.661625 5.595776 34 H 2.174930 2.830970 6.009669 3.302853 4.018053 35 H 2.201752 3.418263 7.036175 4.640715 3.917513 36 H 6.434252 5.695904 2.470344 2.457946 4.928133 37 H 7.204182 7.190402 2.486901 4.947276 2.445493 38 H 2.187642 1.091075 8.240174 4.074230 6.477744 39 O 6.493186 7.521906 7.904223 7.721854 4.081613 40 H 5.973042 7.134804 8.234751 7.644324 4.428817 41 H 6.717698 7.448190 8.286218 7.807236 4.120547 31 32 33 34 35 31 H 0.000000 32 H 1.761214 0.000000 33 H 2.469708 3.049830 0.000000 34 H 2.457949 3.063055 2.675715 0.000000 35 H 2.665049 2.449750 3.792345 1.768559 0.000000 36 H 6.928498 7.304937 5.001078 5.094272 6.495163 37 H 7.906416 7.723596 7.013925 5.574729 5.988955 38 H 2.589213 2.484193 1.761766 3.848067 4.299384 39 O 7.010954 6.375080 7.926737 5.635039 4.385061 40 H 6.387393 5.832075 7.553402 5.219175 3.849426 41 H 7.516959 6.341841 8.081779 6.436681 5.106074 36 37 38 39 40 36 H 0.000000 37 H 4.286397 0.000000 38 H 6.502204 8.221946 0.000000 39 O 8.702027 5.714058 8.413486 0.000000 40 H 8.804500 6.208375 7.990836 0.959644 0.000000 41 H 8.974530 6.048380 8.197405 2.591532 3.116803 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3960039 0.1927369 0.1442173 Leave Link 202 at Wed Feb 28 05:44:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1795.8240476707 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028123518 Hartrees. Nuclear repulsion after empirical dispersion term = 1795.8212353188 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.47% GePol: Cavity surface area = 384.222 Ang**2 GePol: Cavity volume = 483.351 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145428665 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1795.8066924523 Hartrees. Leave Link 301 at Wed Feb 28 05:44:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41020 LenP2D= 88539. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.82D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 05:44:56 2018, MaxMem= 3087007744 cpu: 29.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:44:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 -0.000066 0.000076 Rot= 1.000000 0.000000 0.000009 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17952537352 Leave Link 401 at Wed Feb 28 05:45:04 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1870 95. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-14 for 1614 1571. E= -1403.71481921487 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71481921487 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=7.43D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 E= -1403.71484597996 Delta-E= -0.000026765097 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71484597996 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-01 0.108D+01 Coeff: -0.753D-01 0.108D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.32D-04 DE=-2.68D-05 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.10D+00 E= -1403.71484696902 Delta-E= -0.000000989061 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71484696902 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 6.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.495D+00 0.557D+00 Coeff: -0.521D-01 0.495D+00 0.557D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.57D-05 DE=-9.89D-07 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.11D+00 7.97D-01 E= -1403.71484731112 Delta-E= -0.000000342093 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71484731112 IErMin= 4 ErrMin= 5.49D-06 ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02-0.694D-01 0.201D+00 0.870D+00 Coeff: -0.139D-02-0.694D-01 0.201D+00 0.870D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=3.10D-05 DE=-3.42D-07 OVMax= 4.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.11D+00 9.29D-01 9.82D-01 E= -1403.71484735271 Delta-E= -0.000000041598 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71484735271 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.517D-01 0.566D-01 0.353D+00 0.640D+00 Coeff: 0.180D-02-0.517D-01 0.566D-01 0.353D+00 0.640D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=7.79D-06 DE=-4.16D-08 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.11D+00 9.42D-01 1.01D+00 9.61D-01 E= -1403.71484735529 Delta-E= -0.000000002576 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71484735529 IErMin= 6 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-03-0.137D-01 0.162D-02 0.487D-01 0.261D+00 0.701D+00 Coeff: 0.859D-03-0.137D-01 0.162D-02 0.487D-01 0.261D+00 0.701D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=2.52D-06 DE=-2.58D-09 OVMax= 5.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.11D+00 9.46D-01 1.02D+00 9.82D-01 CP: 1.05D+00 E= -1403.71484735572 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71484735572 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04 0.205D-02-0.715D-02-0.308D-01 0.113D-01 0.267D+00 Coeff-Com: 0.758D+00 Coeff: 0.715D-04 0.205D-02-0.715D-02-0.308D-01 0.113D-01 0.267D+00 Coeff: 0.758D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.31D-06 DE=-4.27D-10 OVMax= 2.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.11D+00 9.48D-01 1.03D+00 1.02D+00 CP: 1.12D+00 9.00D-01 E= -1403.71484735567 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.71484735572 IErMin= 8 ErrMin= 6.75D-08 ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.238D-02-0.348D-02-0.197D-01-0.223D-01 0.493D-01 Coeff-Com: 0.343D+00 0.651D+00 Coeff: -0.519D-04 0.238D-02-0.348D-02-0.197D-01-0.223D-01 0.493D-01 Coeff: 0.343D+00 0.651D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=2.74D-07 DE= 4.77D-11 OVMax= 6.64D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71484736 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0034 KE= 1.398922458040D+03 PE=-6.892873067716D+03 EE= 2.294429069868D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 05:58:29 2018, MaxMem= 3087007744 cpu: 9602.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49199896D+02 Leave Link 801 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:58:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41020 LenP2D= 88539. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 05:58:50 2018, MaxMem= 3087007744 cpu: 237.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:58:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:02:45 2018, MaxMem= 3087007744 cpu: 2809.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.23999918D+00-3.22731185D-01 1.77190857D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003065433 0.005289198 -0.001480085 2 6 0.001096853 0.000140359 -0.000166438 3 6 0.000665387 -0.000691898 0.000204872 4 6 0.001005503 -0.000580740 -0.000041707 5 6 0.000530884 -0.000602643 0.000286649 6 6 0.000765352 -0.000658686 -0.000007497 7 6 0.000660633 -0.000185619 0.000344194 8 8 -0.004699372 -0.002387810 -0.004061874 9 14 -0.006746583 0.001708535 -0.000492175 10 1 -0.000648761 -0.000303205 -0.000259095 11 6 0.001471981 0.000837294 0.001639515 12 6 0.002650097 -0.001336930 0.001462436 13 6 -0.000561546 0.000460609 0.000120527 14 6 -0.000001259 0.000066540 0.000111205 15 6 -0.000228602 0.000380199 0.000104959 16 6 0.000132868 -0.000054097 0.000130342 17 6 0.000121502 0.000104285 0.000226818 18 6 0.000034676 0.000002534 0.000065649 19 1 0.000012106 0.000005852 0.000000051 20 1 -0.000037783 0.000041006 0.000001348 21 1 0.000024031 -0.000008016 0.000012076 22 1 0.000020541 0.000000794 0.000033957 23 1 0.000000557 -0.000005038 0.000003875 24 1 0.000443077 -0.000056589 0.000228991 25 1 0.000193024 -0.000298261 0.000219321 26 6 0.000505307 -0.000167805 0.000700774 27 6 0.001346885 -0.001486840 0.000328499 28 1 0.000050646 0.000022112 0.000035734 29 1 0.000065316 -0.000082502 0.000048331 30 1 0.000088497 -0.000038571 0.000006459 31 1 -0.000054730 -0.000020202 0.000025514 32 1 0.000035282 0.000024731 0.000088598 33 1 0.000120086 -0.000196499 -0.000030515 34 1 0.000269290 0.000183227 0.000243699 35 1 0.000111048 -0.000101572 0.000246612 36 1 0.000045099 -0.000058277 0.000029939 37 1 0.000053751 -0.000061605 -0.000023471 38 1 0.000091898 -0.000130355 -0.000006417 39 8 -0.002466536 0.000024894 -0.000088331 40 1 -0.000047422 0.000102518 -0.000312393 41 1 -0.000185019 0.000119074 0.000019054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746583 RMS 0.001169986 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:02:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 300 Point Number: 30 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.931912 -0.184305 -1.232832 2 6 1.827330 -0.412396 0.579046 3 6 2.884826 -0.817410 1.389936 4 6 0.608453 -0.090720 1.180359 5 6 2.724206 -0.899452 2.766276 6 6 0.441335 -0.183642 2.554020 7 6 1.502896 -0.587236 3.350452 8 8 -0.829473 0.061171 -1.810476 9 14 -2.338602 0.593843 -1.567853 10 1 0.001617 0.567672 -1.787767 11 6 1.811583 -1.883419 -1.987916 12 6 3.712255 0.025189 -1.690802 13 6 -2.714266 1.048033 0.195408 14 6 -3.360966 0.160562 1.058514 15 6 -2.328818 2.294708 0.693654 16 6 -3.616290 0.509926 2.378209 17 6 -2.573940 2.646563 2.013412 18 6 -3.221443 1.752555 2.856381 19 1 -3.675269 -0.808244 0.688081 20 1 -1.831099 3.007515 0.042699 21 1 -4.125261 -0.185488 3.033979 22 1 -2.266835 3.616809 2.382868 23 1 -3.421423 2.026188 3.884917 24 1 3.736514 0.802782 -2.456539 25 1 4.318650 0.379765 -0.857707 26 6 2.975701 -1.934877 -2.980628 27 6 4.179604 -1.309980 -2.274570 28 1 1.384610 -0.653295 4.424533 29 1 3.843994 -1.065645 0.949427 30 1 -0.220191 0.241044 0.571513 31 1 3.178184 -2.955734 -3.307962 32 1 2.729287 -1.348265 -3.870467 33 1 4.497606 -1.973725 -1.465616 34 1 1.920604 -2.650010 -1.218336 35 1 0.837792 -2.004839 -2.458931 36 1 3.556047 -1.209480 3.386207 37 1 -0.515580 0.071367 2.993163 38 1 5.029372 -1.181839 -2.946818 39 8 -3.307765 -0.674508 -1.936120 40 1 -2.950067 -1.324520 -2.544769 41 1 -2.600165 1.770245 -2.424514 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11632 NET REACTION COORDINATE UP TO THIS POINT = 3.48598 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. Point Number 31 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:02:45 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.933975 -0.181090 -1.233663 2 6 0 1.829151 -0.412089 0.578785 3 6 0 2.885944 -0.818479 1.390223 4 6 0 0.610093 -0.091605 1.180264 5 6 0 2.725112 -0.900458 2.766675 6 6 0 0.442595 -0.184720 2.553969 7 6 0 1.504006 -0.587575 3.350942 8 8 0 -0.835439 0.058283 -1.815517 9 14 0 -2.343319 0.594927 -1.568269 10 1 0 -0.006084 0.565528 -1.793274 11 6 0 1.813980 -1.882044 -1.985221 12 6 0 3.716614 0.023015 -1.688384 13 6 0 -2.715221 1.048758 0.195582 14 6 0 -3.361003 0.160684 1.058714 15 6 0 -2.329249 2.295314 0.693812 16 6 0 -3.616067 0.509844 2.378455 17 6 0 -2.573767 2.646724 2.013784 18 6 0 -3.221369 1.752556 2.856529 19 1 0 -3.675103 -0.808118 0.688119 20 1 0 -1.831961 3.008281 0.042714 21 1 0 -4.124777 -0.185668 3.034306 22 1 0 -2.266453 3.616795 2.383528 23 1 0 -3.421372 2.026097 3.885080 24 1 0 3.745329 0.802105 -2.452386 25 1 0 4.322379 0.373955 -0.853253 26 6 0 2.976522 -1.935145 -2.979438 27 6 0 4.181798 -1.312423 -2.273974 28 1 0 1.385663 -0.652932 4.425069 29 1 0 3.845259 -1.067176 0.950265 30 1 0 -0.218607 0.240304 0.571414 31 1 0 3.177049 -2.956211 -3.307359 32 1 0 2.730039 -1.347791 -3.868781 33 1 0 4.499907 -1.977515 -1.466168 34 1 0 1.925744 -2.646208 -1.213556 35 1 0 0.839546 -2.006492 -2.454063 36 1 0 3.556902 -1.210702 3.386599 37 1 0 -0.514551 0.070105 2.992699 38 1 0 5.031117 -1.184361 -2.946810 39 8 0 -3.310991 -0.674554 -1.936273 40 1 0 -2.952443 -1.320317 -2.549534 41 1 0 -2.604264 1.772306 -2.423870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830114 0.000000 3 C 2.863090 1.392980 0.000000 4 C 2.754581 1.396635 2.398317 0.000000 5 C 4.140784 2.414149 1.388239 2.764824 0.000000 6 C 4.070674 2.423961 2.779551 1.387008 2.401543 7 C 4.622630 2.796671 2.409873 2.399356 1.389375 8 O 2.839984 3.613029 4.989406 3.329675 5.881598 9 Si 4.359978 4.799315 6.172161 4.092481 6.834977 10 H 2.152773 3.154439 4.518180 3.106996 5.513772 11 C 1.863459 2.955524 3.697823 3.830837 4.937022 12 C 1.851008 2.981927 3.297870 4.229982 4.656547 13 C 5.017001 4.788762 6.023852 3.650718 6.325124 14 C 5.780017 5.243673 6.331903 3.980958 6.409676 15 C 5.293658 4.963422 6.113831 3.817558 6.329003 16 C 6.657909 5.808543 6.709485 4.433715 6.507704 17 C 6.233954 5.549887 6.496530 4.281374 6.420862 18 C 6.859025 5.948240 6.786718 4.570655 6.512080 19 H 5.962228 5.519566 6.598514 4.372471 6.729909 20 H 5.097402 5.038854 6.222419 4.106938 6.592808 21 H 7.411076 6.444386 7.228669 5.085795 6.892280 22 H 6.719494 6.021874 6.870625 4.845058 6.743003 23 H 7.730003 6.666658 7.355145 5.296546 6.898900 24 H 2.394360 3.786027 4.257990 4.881042 5.583741 25 H 2.481383 2.980735 2.918635 4.258287 4.156835 26 C 2.685394 4.036968 4.510996 5.128523 5.843937 27 C 2.723026 3.805757 3.917851 5.116565 5.263060 28 H 5.704781 3.879251 3.389474 3.383099 2.146080 29 H 3.034418 2.152168 1.084297 3.386878 2.140531 30 H 2.840684 2.149182 3.380784 1.080557 3.845255 31 H 3.680590 4.836476 5.169325 5.910499 6.428395 32 H 2.989775 4.633356 5.287873 5.618277 6.650520 33 H 3.140893 3.710166 3.479542 5.068620 4.714543 34 H 2.465213 2.865852 3.322987 3.739961 4.419149 35 H 2.453414 3.566456 4.514161 4.114338 5.659927 36 H 5.004079 3.392156 2.142321 3.847593 1.082788 37 H 4.890861 3.398887 3.862755 2.139135 3.389469 38 H 3.678820 4.824812 4.852370 6.145919 6.167834 39 O 5.314775 5.728479 7.034792 5.042572 7.655279 40 H 5.187141 5.785750 7.061182 5.302150 7.789287 41 H 5.082121 5.782965 7.169508 5.176488 7.904914 6 7 8 9 10 6 C 0.000000 7 C 1.387101 0.000000 8 O 4.559039 5.708103 0.000000 9 Si 5.036071 6.356009 1.619512 0.000000 10 H 4.434265 5.483883 0.972432 2.348225 0.000000 11 C 5.036452 5.499669 3.288327 4.857198 3.056155 12 C 5.362827 5.537442 4.553965 6.088045 3.763482 13 C 4.129802 5.516862 2.925601 1.858882 3.395363 14 C 4.101518 5.429780 3.827554 2.850489 4.421903 15 C 4.158590 5.483177 3.678656 2.829933 3.817703 16 C 4.121403 5.325900 5.052247 4.147740 5.517101 17 C 4.172208 5.373725 4.938154 4.134499 5.041634 18 C 4.155624 5.296209 5.512825 4.657243 5.776484 19 H 4.563493 5.827730 3.883624 2.972115 4.637448 20 H 4.655670 5.916353 3.626096 2.946359 3.559737 21 H 4.592560 5.651989 5.865155 4.996660 6.390106 22 H 4.671135 5.729658 5.687072 4.975368 5.644925 23 H 4.646484 5.601423 6.561719 5.740162 6.785364 24 H 6.078278 6.374430 4.684262 6.155990 3.816214 25 H 5.193650 5.151992 5.256300 6.707578 4.433501 26 C 6.332722 6.637617 4.456402 6.057506 4.068942 27 C 6.209862 6.271814 5.221273 6.834702 4.614772 28 H 2.147001 1.082601 6.662135 7.168162 6.487634 29 H 3.863770 3.387438 5.552040 6.885063 5.002556 30 H 2.132688 3.373211 2.472055 3.036182 2.396391 31 H 7.036588 7.262402 5.235726 6.790396 4.982713 32 H 6.916420 7.362438 4.348054 5.899617 3.931270 33 H 5.986434 5.840540 5.721227 7.311472 5.184401 34 H 4.738449 5.024985 3.911619 5.371748 3.792529 35 H 5.343857 6.012729 2.734339 4.205074 2.786937 36 H 3.383019 2.145679 6.925676 7.913508 6.533065 37 H 1.083305 2.153011 4.818927 4.941888 4.838339 38 H 7.232730 7.242814 6.102497 7.710289 5.455836 39 O 5.872957 7.151672 2.584568 1.638108 3.532799 40 H 6.233908 7.430509 2.630784 2.236531 3.579019 41 H 6.155662 7.469630 2.537067 1.478637 2.933343 11 12 13 14 15 11 C 0.000000 12 C 2.708759 0.000000 13 C 5.818863 6.780117 0.000000 14 C 6.341824 7.593297 1.396677 0.000000 15 C 6.464819 6.884087 1.396822 2.398815 0.000000 16 C 7.365338 8.399071 2.422165 1.388771 2.771611 17 C 7.466868 7.756210 2.424740 2.777101 1.387662 18 C 7.874490 8.472494 2.798599 2.405346 2.401626 19 H 6.199201 7.808715 2.147546 1.083780 3.382699 20 H 6.428117 6.534156 2.154820 3.388072 1.086069 21 H 7.958780 9.156132 3.401325 2.146223 3.854492 22 H 8.122384 8.080396 3.403427 3.859776 2.146018 23 H 8.783104 9.275057 3.881525 3.386997 3.383697 24 H 3.339612 1.091561 6.986507 7.952308 7.002052 25 H 3.558504 1.089750 7.147254 7.920572 7.094307 26 C 1.530618 2.459461 7.168010 7.801500 7.716266 27 C 2.452429 1.530590 7.696932 8.376796 8.013567 28 H 6.541099 6.577579 6.132012 5.875811 6.034485 29 H 3.661581 2.857890 6.934452 7.310924 7.035386 30 H 3.895145 4.543112 2.651025 3.180952 2.948365 31 H 2.181706 3.433365 7.939094 8.457172 8.596930 32 H 2.161572 2.758001 7.205093 7.978503 7.725663 33 H 2.737285 2.159872 7.998613 8.528823 8.340261 34 H 1.091743 3.249219 6.097295 6.402465 6.794237 35 H 1.088495 3.603149 5.384380 5.889047 6.201283 36 H 5.687259 5.225229 7.391027 7.426786 7.361387 37 H 5.832035 6.310112 3.691148 3.442497 3.678256 38 H 3.429488 2.183875 8.652584 9.395800 8.918366 39 O 5.265526 7.066490 2.805272 3.109675 4.086720 40 H 4.832471 6.857291 3.633793 3.921702 4.896984 41 H 5.750441 6.599579 2.719809 3.911313 3.173186 16 17 18 19 20 16 C 0.000000 17 C 2.405334 0.000000 18 C 1.388768 1.388936 0.000000 19 H 2.144235 3.860863 3.385990 0.000000 20 H 3.857578 2.136847 3.380067 4.287030 0.000000 21 H 1.082896 3.386671 2.145802 2.468652 4.940439 22 H 3.387422 1.082677 2.147319 4.943538 2.457332 23 H 2.146357 2.146011 1.082933 4.279920 4.272550 24 H 8.809800 7.954890 8.810381 8.216958 6.496068 25 H 8.572125 7.806550 8.518871 8.229997 6.754135 26 C 8.840091 8.759652 9.277473 7.678885 7.529434 27 C 9.261342 8.927339 9.514360 8.411850 7.758919 28 H 5.527928 5.690265 5.428760 6.292872 6.554588 29 H 7.758744 7.491864 7.843594 7.529388 7.047257 30 H 3.857562 3.663068 4.065124 3.613887 3.247173 31 H 9.512541 9.632203 10.055136 8.217672 8.478699 32 H 9.096803 8.870800 9.500590 7.879241 7.422063 33 H 9.318643 9.139503 9.602981 8.534590 8.199234 34 H 7.319486 7.660056 7.899841 6.193903 6.904478 35 H 7.038300 7.298273 7.669671 5.629517 6.206352 36 H 7.445006 7.372209 7.416658 7.729538 7.617166 37 H 3.192188 3.440583 3.189991 4.008922 4.367019 38 H 10.295755 9.854896 10.507509 9.442063 8.580056 39 O 4.484724 5.213189 5.373067 2.652895 4.434771 40 H 5.298581 6.058439 6.224178 3.356632 5.168365 41 H 5.067532 4.523086 5.316373 4.182076 2.864983 21 22 23 24 25 21 H 0.000000 22 H 4.282010 0.000000 23 H 2.471943 2.473624 0.000000 24 H 9.644586 8.212798 9.644855 0.000000 25 H 9.315618 8.025301 9.227516 1.753148 0.000000 26 C 9.468592 9.331357 10.185583 2.891606 3.415251 27 C 9.922026 9.357855 10.338659 2.166463 2.209543 28 H 5.702412 5.977994 5.529591 7.415156 6.126947 29 H 8.285032 7.832423 8.425284 3.883585 2.357367 30 H 4.637397 4.344895 4.942382 5.017148 4.761102 31 H 10.060282 10.257793 10.958729 3.896005 4.292368 32 H 9.797533 9.418249 10.456833 2.767497 3.820126 33 H 9.891923 9.586453 10.363948 3.044388 2.436513 34 H 7.791495 8.350972 8.741749 4.091020 3.872346 35 H 7.621161 8.041820 8.637241 4.041261 4.512122 36 H 7.757769 7.630356 7.708545 6.179048 4.590581 37 H 3.619513 4.002406 3.615502 6.952076 6.187049 38 H 10.981873 10.233187 11.332535 2.417385 2.704374 39 O 5.060426 6.177978 6.418244 7.227624 7.780787 40 H 5.817307 7.012899 7.267918 7.026682 7.659698 41 H 5.994773 5.160167 6.366704 6.423350 7.238826 26 27 28 29 30 26 C 0.000000 27 C 1.529102 0.000000 28 H 7.681251 7.289065 0.000000 29 H 4.117115 3.251018 4.277321 0.000000 30 H 5.248808 5.465415 4.268747 4.285795 0.000000 31 H 1.091017 2.186195 8.264660 4.705562 6.065729 32 H 1.093925 2.156911 8.430785 4.954358 5.561645 33 H 2.147669 1.093660 6.794093 2.663912 5.597752 34 H 2.174416 2.827234 6.004909 3.295451 4.014513 35 H 2.201766 3.418305 7.032270 4.637463 3.914242 36 H 6.433357 5.695869 2.470588 2.457534 4.927996 37 H 7.202433 7.190614 2.487023 4.947009 2.445234 38 H 2.187717 1.091078 8.241138 4.075191 6.478208 39 O 6.496931 7.527471 7.907320 7.726459 4.085132 40 H 5.976241 7.139566 8.240731 7.649930 4.432801 41 H 6.723022 7.455780 8.289105 7.813052 4.124332 31 32 33 34 35 31 H 0.000000 32 H 1.761257 0.000000 33 H 2.469369 3.049842 0.000000 34 H 2.458837 3.063168 2.671568 0.000000 35 H 2.663456 2.451383 3.791439 1.768592 0.000000 36 H 6.928215 7.303632 5.002660 5.087512 6.490811 37 H 7.904255 7.721251 7.015628 5.570097 5.984401 38 H 2.589791 2.484291 1.761698 3.845063 4.299764 39 O 7.012881 6.378235 7.932770 5.642086 4.389662 40 H 6.389141 5.833676 7.559306 5.228722 3.854755 41 H 7.520837 6.346460 8.089968 6.442755 5.112734 36 37 38 39 40 36 H 0.000000 37 H 4.286298 0.000000 38 H 6.502774 8.222281 0.000000 39 O 8.705652 5.715712 8.418543 0.000000 40 H 8.810293 6.212322 7.994595 0.960029 0.000000 41 H 8.978855 6.050091 8.204535 2.593133 3.114697 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3957040 0.1925836 0.1440979 Leave Link 202 at Wed Feb 28 06:02:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1795.2971690646 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028111221 Hartrees. Nuclear repulsion after empirical dispersion term = 1795.2943579425 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3440 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 384.355 Ang**2 GePol: Cavity volume = 483.533 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145404484 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1795.2798174941 Hartrees. Leave Link 301 at Wed Feb 28 06:02:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41012 LenP2D= 88509. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.83D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 06:02:49 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:02:49 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000074 -0.000076 0.000077 Rot= 1.000000 0.000001 0.000009 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.17978242007 Leave Link 401 at Wed Feb 28 06:02:56 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35500800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2447. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1942 315. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 158. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-14 for 1618 1575. E= -1403.71517382158 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71517382158 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=7.06D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -1403.71520098616 Delta-E= -0.000027164582 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71520098616 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-01 0.108D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.69D-04 DE=-2.72D-05 OVMax= 4.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.11D+00 E= -1403.71520204732 Delta-E= -0.000001061154 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71520204732 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.481D+00 0.573D+00 Coeff: -0.534D-01 0.481D+00 0.573D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.98D-05 DE=-1.06D-06 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.46D-07 CP: 1.00D+00 1.11D+00 8.47D-01 E= -1403.71520232648 Delta-E= -0.000000279158 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71520232648 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02-0.637D-01 0.218D+00 0.848D+00 Coeff: -0.248D-02-0.637D-01 0.218D+00 0.848D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=2.50D-05 DE=-2.79D-07 OVMax= 5.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.12D+00 9.74D-01 9.63D-01 E= -1403.71520236648 Delta-E= -0.000000040005 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71520236648 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.416D-01 0.466D-01 0.273D+00 0.721D+00 Coeff: 0.150D-02-0.416D-01 0.466D-01 0.273D+00 0.721D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=4.40D-06 DE=-4.00D-08 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 1.12D+00 9.90D-01 9.97D-01 9.82D-01 E= -1403.71520236816 Delta-E= -0.000000001677 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71520236816 IErMin= 6 ErrMin= 8.63D-07 ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-03-0.126D-01-0.864D-03 0.351D-01 0.350D+00 0.627D+00 Coeff: 0.938D-03-0.126D-01-0.864D-03 0.351D-01 0.350D+00 0.627D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=1.83D-06 DE=-1.68D-09 OVMax= 6.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 9.93D-01 1.01D+00 1.05D+00 CP: 9.48D-01 E= -1403.71520236856 Delta-E= -0.000000000403 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71520236856 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 4.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-04 0.143D-02-0.626D-02-0.258D-01 0.220D-01 0.200D+00 Coeff-Com: 0.809D+00 Coeff: 0.868D-04 0.143D-02-0.626D-02-0.258D-01 0.220D-01 0.200D+00 Coeff: 0.809D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=6.81D-07 DE=-4.03D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.84D-09 CP: 1.00D+00 1.12D+00 9.95D-01 1.01D+00 1.08D+00 CP: 1.03D+00 9.76D-01 E= -1403.71520236857 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71520236857 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04 0.219D-02-0.308D-02-0.175D-01-0.311D-01 0.252D-01 Coeff-Com: 0.394D+00 0.630D+00 Coeff: -0.633D-04 0.219D-02-0.308D-02-0.175D-01-0.311D-01 0.252D-01 Coeff: 0.394D+00 0.630D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=2.66D-07 DE=-1.32D-11 OVMax= 5.21D-07 Error on total polarization charges = 0.00990 SCF Done: E(RM062X) = -1403.71520237 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0034 KE= 1.398917318092D+03 PE=-6.891811241093D+03 EE= 2.293898903139D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 06:16:23 2018, MaxMem= 3087007744 cpu: 9614.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:16:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49160108D+02 Leave Link 801 at Wed Feb 28 06:16:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:16:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:16:24 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:16:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:16:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41012 LenP2D= 88509. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 06:16:44 2018, MaxMem= 3087007744 cpu: 236.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:16:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:20:39 2018, MaxMem= 3087007744 cpu: 2808.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.23030327D+00-3.12446076D-01 1.77998955D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003173199 0.004749117 -0.001138920 2 6 0.001055930 0.000223047 -0.000138117 3 6 0.000669988 -0.000588279 0.000141893 4 6 0.000948703 -0.000472694 -0.000065917 5 6 0.000537904 -0.000606977 0.000197383 6 6 0.000732394 -0.000628847 -0.000047154 7 6 0.000653049 -0.000233518 0.000240695 8 8 -0.004889036 -0.002377225 -0.003890155 9 14 -0.006258436 0.001363754 -0.000645290 10 1 -0.000113612 0.000041729 -0.000231690 11 6 0.001369896 0.000794625 0.001561176 12 6 0.002547991 -0.001224976 0.001416581 13 6 -0.000548456 0.000411986 0.000079718 14 6 -0.000032745 0.000089504 0.000116972 15 6 -0.000263672 0.000346507 0.000087863 16 6 0.000136333 -0.000037271 0.000153842 17 6 0.000097833 0.000090331 0.000217878 18 6 0.000062210 0.000001547 0.000109537 19 1 0.000004767 0.000005473 0.000004802 20 1 -0.000043426 0.000035830 0.000001861 21 1 0.000024339 -0.000009277 0.000016794 22 1 0.000017758 -0.000002140 0.000029248 23 1 0.000006381 -0.000004954 0.000010927 24 1 0.000418815 -0.000042690 0.000212330 25 1 0.000169958 -0.000281610 0.000193517 26 6 0.000488262 -0.000145477 0.000715999 27 6 0.001274271 -0.001400811 0.000389279 28 1 0.000051002 0.000011297 0.000020060 29 1 0.000057380 -0.000070176 0.000035996 30 1 0.000074589 -0.000028529 -0.000002545 31 1 -0.000052072 -0.000020071 0.000030697 32 1 0.000036951 0.000024599 0.000080858 33 1 0.000103903 -0.000173648 -0.000024385 34 1 0.000234693 0.000181497 0.000209343 35 1 0.000085855 -0.000079886 0.000227395 36 1 0.000039889 -0.000062127 0.000015246 37 1 0.000047013 -0.000061401 -0.000020325 38 1 0.000082522 -0.000124714 0.000003961 39 8 -0.002603891 -0.000073181 -0.000289591 40 1 -0.000205702 0.000300157 -0.000054832 41 1 -0.000192729 0.000079478 0.000027070 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258436 RMS 0.001116835 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:20:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 300 Point Number: 31 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.933975 -0.181090 -1.233663 2 6 1.829151 -0.412089 0.578785 3 6 2.885944 -0.818479 1.390223 4 6 0.610093 -0.091605 1.180264 5 6 2.725112 -0.900458 2.766675 6 6 0.442595 -0.184720 2.553969 7 6 1.504006 -0.587575 3.350942 8 8 -0.835439 0.058283 -1.815517 9 14 -2.343319 0.594927 -1.568269 10 1 -0.006084 0.565528 -1.793274 11 6 1.813980 -1.882044 -1.985221 12 6 3.716614 0.023015 -1.688384 13 6 -2.715221 1.048758 0.195582 14 6 -3.361003 0.160684 1.058714 15 6 -2.329249 2.295314 0.693812 16 6 -3.616067 0.509844 2.378455 17 6 -2.573767 2.646724 2.013784 18 6 -3.221369 1.752556 2.856529 19 1 -3.675103 -0.808118 0.688119 20 1 -1.831961 3.008281 0.042714 21 1 -4.124777 -0.185668 3.034306 22 1 -2.266453 3.616795 2.383528 23 1 -3.421372 2.026097 3.885080 24 1 3.745329 0.802105 -2.452386 25 1 4.322379 0.373955 -0.853253 26 6 2.976522 -1.935145 -2.979438 27 6 4.181798 -1.312423 -2.273974 28 1 1.385663 -0.652932 4.425069 29 1 3.845259 -1.067176 0.950265 30 1 -0.218607 0.240304 0.571414 31 1 3.177049 -2.956211 -3.307359 32 1 2.730039 -1.347791 -3.868781 33 1 4.499907 -1.977515 -1.466168 34 1 1.925744 -2.646208 -1.213556 35 1 0.839546 -2.006492 -2.454063 36 1 3.556902 -1.210702 3.386599 37 1 -0.514551 0.070105 2.992699 38 1 5.031117 -1.184361 -2.946810 39 8 -3.310991 -0.674554 -1.936273 40 1 -2.952443 -1.320317 -2.549534 41 1 -2.604264 1.772306 -2.423870 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11641 NET REACTION COORDINATE UP TO THIS POINT = 3.60239 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. Point Number 32 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:20:39 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.936184 -0.177971 -1.234344 2 6 0 1.831008 -0.411619 0.578561 3 6 0 2.887134 -0.819443 1.390427 4 6 0 0.611731 -0.092350 1.180127 5 6 0 2.726077 -0.901550 2.766951 6 6 0 0.443871 -0.185818 2.553857 7 6 0 1.505159 -0.588045 3.351284 8 8 0 -0.841478 0.055378 -1.820594 9 14 0 -2.347967 0.595853 -1.568816 10 1 0 -0.012668 0.563661 -1.798196 11 6 0 1.816322 -1.880636 -1.982544 12 6 0 3.721035 0.020923 -1.685930 13 6 0 -2.716183 1.049462 0.195697 14 6 0 -3.361083 0.160863 1.058925 15 6 0 -2.329740 2.295903 0.693959 16 6 0 -3.615817 0.509790 2.378745 17 6 0 -2.573606 2.646873 2.014164 18 6 0 -3.221228 1.752558 2.856758 19 1 0 -3.675062 -0.807942 0.688231 20 1 0 -1.832915 3.009049 0.042728 21 1 0 -4.124237 -0.185850 3.034681 22 1 0 -2.266080 3.616779 2.384144 23 1 0 -3.421172 2.025988 3.885350 24 1 0 3.754062 0.801474 -2.448251 25 1 0 4.326124 0.368335 -0.848857 26 6 0 2.977386 -1.935377 -2.978156 27 6 0 4.184004 -1.314835 -2.273230 28 1 0 1.386749 -0.652829 4.425434 29 1 0 3.846535 -1.068567 0.950906 30 1 0 -0.217048 0.239732 0.571290 31 1 0 3.175970 -2.956656 -3.306636 32 1 0 2.730899 -1.347304 -3.867052 33 1 0 4.502085 -1.981176 -1.466481 34 1 0 1.930498 -2.642566 -1.209025 35 1 0 0.841247 -2.007800 -2.449358 36 1 0 3.557778 -1.212107 3.386838 37 1 0 -0.513505 0.068763 2.992244 38 1 0 5.032897 -1.186939 -2.946618 39 8 0 -3.314734 -0.674361 -1.936560 40 1 0 -2.955468 -1.317183 -2.551786 41 1 0 -2.608595 1.773999 -2.423343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830922 0.000000 3 C 2.864474 1.393144 0.000000 4 C 2.755209 1.396585 2.397988 0.000000 5 C 4.142204 2.414587 1.388344 2.764646 0.000000 6 C 4.071550 2.424238 2.779313 1.387100 2.401279 7 C 4.624059 2.797373 2.410054 2.399551 1.389378 8 O 2.848429 3.621631 4.997852 3.337360 5.889714 9 Si 4.366305 4.805211 6.177901 4.097575 6.840103 10 H 2.160086 3.162165 4.526494 3.112979 5.521606 11 C 1.863662 2.952539 3.694550 3.827728 4.933960 12 C 1.851806 2.981144 3.296298 4.230235 4.655003 13 C 5.019575 4.791481 6.026388 3.653472 6.327400 14 C 5.782294 5.245597 6.333333 3.982720 6.410896 15 C 5.294951 4.965462 6.116062 3.819995 6.331057 16 C 6.659740 5.810125 6.710589 4.435248 6.508625 17 C 6.234641 5.551212 6.498006 4.283145 6.422198 18 C 6.860244 5.949700 6.788034 4.572346 6.513278 19 H 5.964833 5.521404 6.599669 4.373858 6.730856 20 H 5.098442 5.041073 6.225151 4.109580 6.595346 21 H 7.413052 6.445808 7.229408 5.086994 6.892801 22 H 6.719569 6.022811 6.871911 4.846555 6.744143 23 H 7.731104 6.667997 7.356348 5.298103 6.899998 24 H 2.395322 3.785674 4.256100 4.882448 5.581700 25 H 2.481706 2.978499 2.914773 4.257431 4.152930 26 C 2.685788 4.035623 4.509764 5.126830 5.842791 27 C 2.724783 3.805929 3.917865 5.116764 5.263057 28 H 5.706176 3.879946 3.389717 3.383312 2.146212 29 H 3.036103 2.152341 1.084293 3.386665 2.140407 30 H 2.840985 2.149150 3.380649 1.080665 3.845184 31 H 3.681380 4.835379 5.168511 5.908521 6.427622 32 H 2.988321 4.631283 5.286221 5.616030 6.648963 33 H 3.144723 3.712190 3.481323 5.070212 4.716115 34 H 2.464731 2.860504 3.316034 3.735076 4.412761 35 H 2.454266 3.563104 4.510188 4.110328 5.655639 36 H 5.005430 3.392482 2.142336 3.847417 1.082790 37 H 4.891411 3.399026 3.862522 2.139131 3.389271 38 H 3.679610 4.824945 4.852763 6.146125 6.168284 39 O 5.320869 5.733543 7.039393 5.046742 7.659374 40 H 5.192467 5.790464 7.065748 5.305875 7.793694 41 H 5.087133 5.787783 7.174526 5.180614 7.909263 6 7 8 9 10 6 C 0.000000 7 C 1.387086 0.000000 8 O 4.565756 5.715682 0.000000 9 Si 5.040020 6.360470 1.620189 0.000000 10 H 4.439653 5.490662 0.972512 2.346758 0.000000 11 C 5.033385 5.497030 3.292155 4.862661 3.058395 12 C 5.362680 5.536648 4.564631 6.097298 3.774614 13 C 4.131922 5.518957 2.927141 1.858723 3.394202 14 C 4.102766 5.431030 3.827685 2.849674 4.420099 15 C 4.160658 5.484977 3.682099 2.830309 3.818418 16 C 4.122572 5.326863 5.053504 4.147058 5.516559 17 C 4.173796 5.374840 4.941810 4.134651 5.043041 18 C 4.157163 5.297330 5.515547 4.656851 5.777277 19 H 4.564341 5.828799 3.881846 2.970873 4.634301 20 H 4.657972 5.918477 3.630301 2.947179 3.561210 21 H 4.593344 5.652619 5.865867 4.995836 6.389325 22 H 4.672514 5.730458 5.691476 4.975801 5.647244 23 H 4.647959 5.602422 6.564749 5.739772 6.786678 24 H 6.078914 6.373612 4.697830 6.168504 3.829802 25 H 5.192055 5.149145 5.267479 6.716666 4.445730 26 C 6.331099 6.636608 4.459459 6.062404 4.071599 27 C 6.209995 6.272128 5.228560 6.842045 4.622387 28 H 2.147072 1.082597 6.669289 7.172052 6.493981 29 H 3.863524 3.387441 5.560750 6.891382 5.011505 30 H 2.132717 3.373363 2.478913 3.041001 2.400243 31 H 7.034720 7.261531 5.236465 6.793690 4.983517 32 H 6.914305 7.360929 4.349412 5.903611 3.931808 33 H 5.987948 5.842365 5.729452 7.319478 5.193191 34 H 4.733387 5.019799 3.916219 5.377924 3.795117 35 H 5.339447 6.008655 2.735619 4.210160 2.786682 36 H 3.382831 2.145685 6.933782 7.918652 6.541103 37 H 1.083312 2.152978 4.824019 4.944324 4.841909 38 H 7.233023 7.243423 6.108974 7.717113 5.462710 39 O 5.876192 7.155425 2.581271 1.638083 3.529232 40 H 6.237234 7.434721 2.624408 2.234948 3.572890 41 H 6.158811 7.473188 2.537650 1.478571 2.931648 11 12 13 14 15 11 C 0.000000 12 C 2.707737 0.000000 13 C 5.820122 6.784998 0.000000 14 C 6.342222 7.596724 1.396663 0.000000 15 C 6.465058 6.888489 1.396860 2.399013 0.000000 16 C 7.364993 8.401784 2.422042 1.388727 2.771768 17 C 7.466156 7.759434 2.424639 2.777201 1.387657 18 C 7.873745 8.475234 2.798332 2.405256 2.401599 19 H 6.199921 7.811909 2.147554 1.083781 3.382866 20 H 6.428661 6.539382 2.154888 3.388232 1.086054 21 H 7.958335 9.158342 3.401241 2.146211 3.854646 22 H 8.121302 8.083392 3.403382 3.859870 2.146041 23 H 8.782098 9.277423 3.881257 3.386884 3.383646 24 H 3.341472 1.091551 6.994000 7.958389 7.008527 25 H 3.555591 1.089734 7.151861 7.923120 7.099037 26 C 1.530460 2.459669 7.169333 7.801822 7.717107 27 C 2.451642 1.530853 7.700525 8.379098 8.016888 28 H 6.538671 6.576595 6.133720 5.876851 6.035827 29 H 3.658736 2.855809 6.937266 7.312519 7.037901 30 H 3.892637 4.544384 2.653754 3.182603 2.950652 31 H 2.181669 3.433623 7.939320 8.456366 8.596917 32 H 2.161542 2.758569 7.205631 7.978224 7.725661 33 H 2.736741 2.160231 8.003187 8.532023 8.344742 34 H 1.091745 3.244632 6.098849 6.403408 6.794074 35 H 1.088512 3.604403 5.385024 5.888186 6.201408 36 H 5.684177 5.223025 7.393285 7.427978 7.363464 37 H 5.828960 6.310225 3.692457 3.443095 3.679806 38 H 3.428849 2.183860 8.655858 9.397863 8.921457 39 O 5.271143 7.074481 2.806483 3.110093 4.088069 40 H 4.838544 6.864105 3.634134 3.922547 4.897018 41 H 5.755915 6.609181 2.719541 3.910836 3.172967 16 17 18 19 20 16 C 0.000000 17 C 2.405461 0.000000 18 C 1.388765 1.388948 0.000000 19 H 2.144240 3.860965 3.385947 0.000000 20 H 3.857721 2.136904 3.380081 4.287144 0.000000 21 H 1.082893 3.386772 2.145811 2.468721 4.940578 22 H 3.387507 1.082671 2.147323 4.943634 2.457478 23 H 2.146299 2.145974 1.082933 4.279859 4.272554 24 H 8.814765 7.959776 8.814894 8.223116 6.503282 25 H 8.573905 7.809923 8.521161 8.231965 6.760330 26 C 8.839997 8.759782 9.277386 7.679099 7.530742 27 C 9.263225 8.929847 9.516466 8.413805 7.762921 28 H 5.528678 5.690928 5.429556 6.293860 6.556195 29 H 7.759938 7.493546 7.845017 7.530694 7.050383 30 H 3.858945 3.664639 4.066584 3.615129 3.249541 31 H 9.511476 9.631619 10.054266 8.216604 8.479199 32 H 9.096130 8.870170 9.499820 7.878950 7.422438 33 H 9.321534 9.143256 9.606285 8.537271 8.204406 34 H 7.319225 7.658594 7.898606 6.195783 6.904412 35 H 7.036637 7.297276 7.668042 5.628603 6.207287 36 H 7.445915 7.373590 7.417893 7.730447 7.619764 37 H 3.192996 3.441991 3.191439 4.009056 4.368726 38 H 10.297506 9.857299 10.509538 9.443745 8.583814 39 O 4.484944 5.214220 5.373507 2.652774 4.436313 40 H 5.299437 6.058668 6.224652 3.357805 5.167969 41 H 5.066831 4.522677 5.315567 4.181587 2.865054 21 22 23 24 25 21 H 0.000000 22 H 4.282048 0.000000 23 H 2.471875 2.473556 0.000000 24 H 9.649091 8.217061 9.648727 0.000000 25 H 9.316523 8.028813 9.229363 1.752976 0.000000 26 C 9.468268 9.331379 10.185366 2.893852 3.414689 27 C 9.923477 9.360317 10.340595 2.166621 2.209547 28 H 5.702914 5.978259 5.530267 7.413954 6.123793 29 H 8.285803 7.833946 8.426554 3.880706 2.352412 30 H 4.638485 4.346196 4.943695 5.020249 4.761698 31 H 10.058961 10.257239 10.957815 3.898020 4.291748 32 H 9.796723 9.417503 10.455947 2.770759 3.820688 33 H 9.894296 9.590227 10.367134 3.044101 2.435698 34 H 7.791297 8.348744 8.740047 4.089313 3.864489 35 H 7.619070 8.040778 8.635288 4.046791 4.511319 36 H 7.758259 7.631570 7.709703 6.175864 4.585768 37 H 3.619947 4.003713 3.617028 6.953272 6.185937 38 H 10.983224 10.235613 11.334459 2.416107 2.705366 39 O 5.060353 6.179162 6.418555 7.239323 7.788005 40 H 5.818466 7.013034 7.268452 7.036848 7.665672 41 H 5.994014 5.159951 6.365799 6.436601 7.248809 26 27 28 29 30 26 C 0.000000 27 C 1.529027 0.000000 28 H 7.680377 7.289374 0.000000 29 H 4.116346 3.251089 4.277351 0.000000 30 H 5.247292 5.466007 4.268870 4.285845 0.000000 31 H 1.091030 2.186239 8.264008 4.705444 6.063645 32 H 1.093948 2.157044 8.429374 4.953287 5.559492 33 H 2.147549 1.093631 6.795916 2.665775 5.599568 34 H 2.173917 2.823773 6.000153 3.288460 4.011124 35 H 2.201809 3.418369 7.028249 4.634190 3.910972 36 H 6.432194 5.695531 2.470798 2.457183 4.927927 37 H 7.200596 7.190699 2.487105 4.946770 2.445023 38 H 2.187757 1.091067 8.241772 4.075801 6.478656 39 O 6.501219 7.533566 7.910712 7.731535 4.089075 40 H 5.980193 7.144905 8.244866 7.654928 4.435824 41 H 6.728333 7.463433 8.292045 7.818852 4.128111 31 32 33 34 35 31 H 0.000000 32 H 1.761298 0.000000 33 H 2.469072 3.049858 0.000000 34 H 2.459640 3.063243 2.667729 0.000000 35 H 2.661989 2.452936 3.790579 1.768565 0.000000 36 H 6.927613 7.302118 5.003787 5.080965 6.486436 37 H 7.901980 7.718896 7.017024 5.565530 5.979842 38 H 2.590307 2.484373 1.761641 3.842260 4.300117 39 O 7.015356 6.381953 7.939231 5.649389 4.394678 40 H 6.391574 5.836575 7.565308 5.237587 3.860375 41 H 7.524659 6.351143 8.098067 6.448564 5.118993 36 37 38 39 40 36 H 0.000000 37 H 4.286220 0.000000 38 H 6.503020 8.222496 0.000000 39 O 8.709716 5.717712 8.424125 0.000000 40 H 8.814799 6.214524 7.999177 0.959580 0.000000 41 H 8.983273 6.051927 8.211782 2.594235 3.113233 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3954056 0.1924274 0.1439770 Leave Link 202 at Wed Feb 28 06:20:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1794.7715947269 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028099280 Hartrees. Nuclear repulsion after empirical dispersion term = 1794.7687847989 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 384.495 Ang**2 GePol: Cavity volume = 483.718 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145381193 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1794.7542466796 Hartrees. Leave Link 301 at Wed Feb 28 06:20:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41004 LenP2D= 88490. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.84D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 06:20:43 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:20:43 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 -0.000081 0.000092 Rot= 1.000000 0.000002 0.000007 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18003466450 Leave Link 401 at Wed Feb 28 06:20:50 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 1976 1015. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 6.13D-14 for 1590 1573. E= -1403.71551416098 DIIS: error= 9.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71551416098 IErMin= 1 ErrMin= 9.93D-05 ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.718 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=6.86D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1403.71553538211 Delta-E= -0.000021221127 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71553538211 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-01 0.109D+01 Coeff: -0.871D-01 0.109D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.03D-04 DE=-2.12D-05 OVMax= 3.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.10D+00 E= -1403.71553625032 Delta-E= -0.000000868210 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71553625032 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.380D+00 0.663D+00 Coeff: -0.430D-01 0.380D+00 0.663D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=3.84D-05 DE=-8.68D-07 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 1.00D+00 1.11D+00 9.42D-01 E= -1403.71553636125 Delta-E= -0.000000110935 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71553636125 IErMin= 4 ErrMin= 7.42D-06 ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-04-0.826D-01 0.341D+00 0.742D+00 Coeff: 0.601D-04-0.826D-01 0.341D+00 0.742D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=1.77D-05 DE=-1.11D-07 OVMax= 4.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.11D+00 1.07D+00 8.59D-01 E= -1403.71553640406 Delta-E= -0.000000042808 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71553640406 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.473D-01 0.103D+00 0.280D+00 0.663D+00 Coeff: 0.173D-02-0.473D-01 0.103D+00 0.280D+00 0.663D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=3.71D-06 DE=-4.28D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.11D+00 1.09D+00 8.96D-01 9.78D-01 E= -1403.71553640537 Delta-E= -0.000000001307 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71553640537 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.826D-02-0.110D-02 0.163D-01 0.257D+00 0.735D+00 Coeff: 0.636D-03-0.826D-02-0.110D-02 0.163D-01 0.257D+00 0.735D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=1.31D-06 DE=-1.31D-09 OVMax= 4.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.11D+00 1.09D+00 9.08D-01 1.04D+00 CP: 1.07D+00 E= -1403.71553640566 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71553640566 IErMin= 7 ErrMin= 8.82D-08 ErrMax= 8.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-04 0.275D-02-0.122D-01-0.278D-01 0.871D-02 0.244D+00 Coeff-Com: 0.784D+00 Coeff: 0.189D-04 0.275D-02-0.122D-01-0.278D-01 0.871D-02 0.244D+00 Coeff: 0.784D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.42D-07 DE=-2.95D-10 OVMax= 1.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.05D-09 CP: 1.00D+00 1.11D+00 1.09D+00 9.11D-01 1.07D+00 CP: 1.14D+00 9.83D-01 E= -1403.71553640553 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.71553640566 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.208D-02-0.548D-02-0.147D-01-0.222D-01 0.393D-01 Coeff-Com: 0.348D+00 0.653D+00 Coeff: -0.516D-04 0.208D-02-0.548D-02-0.147D-01-0.222D-01 0.393D-01 Coeff: 0.348D+00 0.653D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=1.85D-07 DE= 1.35D-10 OVMax= 4.48D-07 Error on total polarization charges = 0.00989 SCF Done: E(RM062X) = -1403.71553641 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0034 KE= 1.398912152387D+03 PE=-6.890751269455D+03 EE= 2.293369333982D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 06:34:15 2018, MaxMem= 3087007744 cpu: 9597.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48982621D+02 Leave Link 801 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:34:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41004 LenP2D= 88490. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 06:34:36 2018, MaxMem= 3087007744 cpu: 236.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:34:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:38:30 2018, MaxMem= 3087007744 cpu: 2805.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.22504634D+00-3.04250726D-01 1.80576773D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003235491 0.004244133 -0.000841572 2 6 0.001012164 0.000295858 -0.000119341 3 6 0.000663416 -0.000490128 0.000083374 4 6 0.000887763 -0.000366815 -0.000086407 5 6 0.000540218 -0.000603635 0.000115077 6 6 0.000698223 -0.000595829 -0.000077297 7 6 0.000637310 -0.000280997 0.000147094 8 8 -0.004196728 -0.001903402 -0.003709404 9 14 -0.005880081 0.001039082 -0.000743698 10 1 -0.000380797 -0.000149867 -0.000217963 11 6 0.001242025 0.000770854 0.001449688 12 6 0.002409021 -0.001106385 0.001333939 13 6 -0.000535010 0.000366055 0.000042275 14 6 -0.000061026 0.000101796 0.000122582 15 6 -0.000293177 0.000310508 0.000071451 16 6 0.000139390 -0.000024905 0.000174618 17 6 0.000075392 0.000075957 0.000202429 18 6 0.000089600 -0.000000687 0.000143989 19 1 -0.000000536 0.000009241 0.000005810 20 1 -0.000045884 0.000034966 -0.000000041 21 1 0.000025779 -0.000007784 0.000017731 22 1 0.000016664 -0.000000294 0.000026870 23 1 0.000012367 -0.000005242 0.000013794 24 1 0.000397410 -0.000046615 0.000206163 25 1 0.000164078 -0.000259293 0.000190731 26 6 0.000470045 -0.000127365 0.000720326 27 6 0.001193871 -0.001301218 0.000436761 28 1 0.000049957 -0.000001051 0.000015312 29 1 0.000059546 -0.000060984 0.000025901 30 1 0.000074543 -0.000023630 -0.000007040 31 1 -0.000048895 -0.000017431 0.000037388 32 1 0.000041792 0.000021824 0.000081418 33 1 0.000097607 -0.000166153 -0.000009892 34 1 0.000211616 0.000169076 0.000203442 35 1 0.000083011 -0.000052334 0.000215298 36 1 0.000041885 -0.000067900 0.000009440 37 1 0.000048528 -0.000062678 -0.000020865 38 1 0.000082434 -0.000120109 0.000012316 39 8 -0.003011672 0.000390976 0.000062591 40 1 -0.000044192 -0.000068724 -0.000349229 41 1 -0.000203149 0.000081131 0.000014939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005880081 RMS 0.001040918 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:38:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 300 Point Number: 32 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.936184 -0.177971 -1.234344 2 6 1.831008 -0.411619 0.578561 3 6 2.887134 -0.819443 1.390427 4 6 0.611731 -0.092350 1.180127 5 6 2.726077 -0.901550 2.766951 6 6 0.443871 -0.185818 2.553857 7 6 1.505159 -0.588045 3.351284 8 8 -0.841478 0.055378 -1.820594 9 14 -2.347967 0.595853 -1.568816 10 1 -0.012668 0.563661 -1.798196 11 6 1.816322 -1.880636 -1.982544 12 6 3.721035 0.020923 -1.685930 13 6 -2.716183 1.049462 0.195697 14 6 -3.361083 0.160863 1.058925 15 6 -2.329740 2.295903 0.693959 16 6 -3.615817 0.509790 2.378745 17 6 -2.573606 2.646873 2.014164 18 6 -3.221228 1.752558 2.856758 19 1 -3.675062 -0.807942 0.688231 20 1 -1.832915 3.009049 0.042728 21 1 -4.124237 -0.185850 3.034681 22 1 -2.266080 3.616779 2.384144 23 1 -3.421172 2.025988 3.885350 24 1 3.754062 0.801474 -2.448251 25 1 4.326124 0.368335 -0.848857 26 6 2.977386 -1.935377 -2.978156 27 6 4.184004 -1.314835 -2.273230 28 1 1.386749 -0.652829 4.425434 29 1 3.846535 -1.068567 0.950906 30 1 -0.217048 0.239732 0.571290 31 1 3.175970 -2.956656 -3.306636 32 1 2.730899 -1.347304 -3.867052 33 1 4.502085 -1.981176 -1.466481 34 1 1.930498 -2.642566 -1.209025 35 1 0.841247 -2.007800 -2.449358 36 1 3.557778 -1.212107 3.386838 37 1 -0.513505 0.068763 2.992244 38 1 5.032897 -1.186939 -2.946618 39 8 -3.314734 -0.674361 -1.936560 40 1 -2.955468 -1.317183 -2.551786 41 1 -2.608595 1.773999 -2.423343 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 3.71881 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. Point Number 33 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:38:31 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.938559 -0.175024 -1.234870 2 6 0 1.832895 -0.411008 0.578357 3 6 0 2.888388 -0.820285 1.390544 4 6 0 0.613369 -0.092953 1.179946 5 6 0 2.727104 -0.902682 2.767105 6 6 0 0.445164 -0.186910 2.553682 7 6 0 1.506351 -0.588616 3.351489 8 8 0 -0.847275 0.052840 -1.825750 9 14 0 -2.352592 0.596583 -1.569460 10 1 0 -0.019246 0.561349 -1.802887 11 6 0 1.818586 -1.879207 -1.979880 12 6 0 3.725470 0.018885 -1.683451 13 6 0 -2.717190 1.050104 0.195753 14 6 0 -3.361226 0.161060 1.059161 15 6 0 -2.330322 2.296454 0.694067 16 6 0 -3.615553 0.509753 2.379089 17 6 0 -2.573486 2.647005 2.014524 18 6 0 -3.221035 1.752555 2.857051 19 1 0 -3.675138 -0.807739 0.688399 20 1 0 -1.833990 3.009805 0.042704 21 1 0 -4.123653 -0.186029 3.035113 22 1 0 -2.265729 3.616764 2.384694 23 1 0 -3.420828 2.025870 3.885702 24 1 0 3.762755 0.800808 -2.444088 25 1 0 4.329892 0.362798 -0.844461 26 6 0 2.978258 -1.935606 -2.976786 27 6 0 4.186199 -1.317225 -2.272359 28 1 0 1.387863 -0.652982 4.425657 29 1 0 3.847856 -1.069824 0.951398 30 1 0 -0.215447 0.239296 0.571075 31 1 0 3.174920 -2.957104 -3.305761 32 1 0 2.731859 -1.346834 -3.865257 33 1 0 4.504187 -1.984792 -1.466603 34 1 0 1.934981 -2.638979 -1.204569 35 1 0 0.842905 -2.008739 -2.444709 36 1 0 3.558690 -1.213667 3.386949 37 1 0 -0.512427 0.067349 2.991784 38 1 0 5.034728 -1.189600 -2.946248 39 8 0 -3.318960 -0.674075 -1.936612 40 1 0 -2.959718 -1.313552 -2.556527 41 1 0 -2.613122 1.775533 -2.422962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831569 0.000000 3 C 2.865542 1.393277 0.000000 4 C 2.755758 1.396536 2.397723 0.000000 5 C 4.143319 2.414948 1.388425 2.764527 0.000000 6 C 4.072284 2.424444 2.779100 1.387181 2.401068 7 C 4.625208 2.797934 2.410187 2.399728 1.389381 8 O 2.856910 3.630179 5.006203 3.344988 5.897756 9 Si 4.372791 4.811097 6.183608 4.102635 6.845210 10 H 2.167461 3.169578 4.534451 3.118590 5.529073 11 C 1.863779 2.949642 3.691280 3.824624 4.930808 12 C 1.852532 2.980340 3.294595 4.230452 4.653329 13 C 5.022313 4.794216 6.028962 3.656206 6.329736 14 C 5.784743 5.247602 6.334866 3.984535 6.412206 15 C 5.296447 4.967506 6.118339 3.822390 6.333208 16 C 6.661664 5.811713 6.711741 4.436775 6.509594 17 C 6.235460 5.552496 6.499501 4.284849 6.423621 18 C 6.861544 5.951106 6.789344 4.573974 6.514502 19 H 5.967654 5.523399 6.600988 4.375366 6.731919 20 H 5.099751 5.043305 6.227930 4.112176 6.597992 21 H 7.415072 6.447226 7.230187 5.088190 6.893351 22 H 6.719743 6.023663 6.873184 4.847951 6.745370 23 H 7.732220 6.669221 7.357487 5.299554 6.901068 24 H 2.396278 3.785239 4.254041 4.883756 5.579515 25 H 2.481964 2.976270 2.910819 4.256581 4.148949 26 C 2.686055 4.034265 4.508390 5.125084 5.841429 27 C 2.726333 3.806029 3.917668 5.116871 5.262795 28 H 5.707300 3.880505 3.389908 3.383506 2.146325 29 H 3.037408 2.152502 1.084296 3.386505 2.140283 30 H 2.841274 2.149105 3.380537 1.080763 3.845162 31 H 3.682003 4.834254 5.167531 5.906477 6.426577 32 H 2.986871 4.629213 5.284430 5.613759 6.647219 33 H 3.148239 3.714090 3.482840 5.071661 4.717337 34 H 2.464144 2.855364 3.309267 3.730258 4.406403 35 H 2.454930 3.559741 4.506172 4.106221 5.651246 36 H 5.006477 3.392759 2.142355 3.847308 1.082799 37 H 4.891900 3.399116 3.862306 2.139128 3.389101 38 H 3.680277 4.825016 4.852930 6.146261 6.168456 39 O 5.327570 5.738979 7.044325 5.051124 7.663687 40 H 5.199629 5.797518 7.072695 5.312066 7.800629 41 H 5.092547 5.792749 7.179673 5.184827 7.913763 6 7 8 9 10 6 C 0.000000 7 C 1.387076 0.000000 8 O 4.572451 5.723183 0.000000 9 Si 5.043967 6.364894 1.620900 0.000000 10 H 4.444689 5.497040 0.971976 2.345257 0.000000 11 C 5.030243 5.494234 3.295964 4.867926 3.060272 12 C 5.362468 5.535717 4.575085 6.106518 3.785687 13 C 4.134068 5.521084 2.928753 1.858653 3.392985 14 C 4.104057 5.432319 3.828103 2.848978 4.418188 15 C 4.162762 5.486855 3.685473 2.830833 3.819221 16 C 4.123741 5.327839 5.054977 4.146522 5.515886 17 C 4.175405 5.376038 4.945422 4.134969 5.044475 18 C 4.158674 5.298464 5.518369 4.656659 5.778014 19 H 4.565260 5.829913 3.880509 2.969710 4.631032 20 H 4.660316 5.920689 3.634331 2.948162 3.562925 21 H 4.594111 5.653238 5.866830 4.995121 6.388346 22 H 4.673910 5.731361 5.695736 4.976382 5.649609 23 H 4.649362 5.603393 6.567854 5.739580 6.787903 24 H 6.079450 6.372643 4.711070 6.180950 3.843437 25 H 5.190440 5.146219 5.278453 6.725761 4.457914 26 C 6.329343 6.635356 4.462455 6.067166 4.074046 27 C 6.209962 6.272171 5.235685 6.849271 4.629817 28 H 2.147136 1.082599 6.676385 7.175921 6.499947 29 H 3.863310 3.387424 5.569307 6.897621 5.020088 30 H 2.132790 3.373533 2.485707 3.045806 2.403727 31 H 7.032682 7.260361 5.237199 6.796824 4.984058 32 H 6.912104 7.359225 4.350734 5.907554 3.932316 33 H 5.989219 5.843829 5.737515 7.327311 5.201670 34 H 4.728282 5.014517 3.920805 5.383799 3.797247 35 H 5.334902 6.004400 2.736773 4.214850 2.785784 36 H 3.382692 2.145703 6.941815 7.923777 6.548793 37 H 1.083311 2.152938 4.829179 4.946842 4.845217 38 H 7.233168 7.243764 6.115319 7.723890 5.469528 39 O 5.879516 7.159255 2.578744 1.638060 3.525942 40 H 6.243139 7.441502 2.619824 2.234171 3.567857 41 H 6.162084 7.476867 2.538217 1.478602 2.930347 11 12 13 14 15 11 C 0.000000 12 C 2.706812 0.000000 13 C 5.821298 6.789896 0.000000 14 C 6.342626 7.600224 1.396659 0.000000 15 C 6.465260 6.892934 1.396915 2.399160 0.000000 16 C 7.364618 8.404510 2.421980 1.388696 2.771897 17 C 7.465397 7.762659 2.424597 2.777260 1.387667 18 C 7.872952 8.477954 2.798179 2.405187 2.401602 19 H 6.200707 7.815240 2.147544 1.083778 3.382983 20 H 6.429198 6.544678 2.154970 3.388360 1.086043 21 H 7.957839 9.160544 3.401195 2.146195 3.854770 22 H 8.120150 8.086347 3.403384 3.859929 2.146068 23 H 8.781010 9.279711 3.881101 3.386798 3.383629 24 H 3.343316 1.091496 7.001471 7.964492 7.015025 25 H 3.552804 1.089727 7.156522 7.925767 7.103841 26 C 1.530307 2.459893 7.170606 7.802174 7.717935 27 C 2.450910 1.531102 7.704064 8.381407 8.020188 28 H 6.536058 6.575486 6.135475 5.877909 6.037287 29 H 3.655875 2.853541 6.940095 7.314202 7.040450 30 H 3.890079 4.545579 2.656501 3.184380 2.952918 31 H 2.181620 3.433876 7.939476 8.455572 8.596872 32 H 2.161513 2.759117 7.206196 7.978053 7.725715 33 H 2.736248 2.160589 8.007641 8.535156 8.349137 34 H 1.091745 3.240281 6.100241 6.404257 6.793831 35 H 1.088484 3.605545 5.385429 5.887262 6.201289 36 H 5.680999 5.220723 7.395611 7.429247 7.365665 37 H 5.825817 6.310305 3.693856 3.443758 3.681461 38 H 3.428264 2.183860 8.659138 9.399980 8.924597 39 O 5.277177 7.082957 2.807473 3.110288 4.089245 40 H 4.846099 6.872364 3.636033 3.925415 4.898433 41 H 5.761379 6.618945 2.719328 3.910417 3.172886 16 17 18 19 20 16 C 0.000000 17 C 2.405547 0.000000 18 C 1.388759 1.388961 0.000000 19 H 2.144240 3.861023 3.385907 0.000000 20 H 3.857839 2.136949 3.380107 4.287235 0.000000 21 H 1.082888 3.386842 2.145818 2.468756 4.940690 22 H 3.387562 1.082670 2.147325 4.943691 2.457584 23 H 2.146255 2.145950 1.082931 4.279808 4.272565 24 H 8.819703 7.964648 8.819366 8.229347 6.510557 25 H 8.575719 7.813323 8.523445 8.234095 6.766620 26 C 8.839881 8.759871 9.277252 7.679410 7.532073 27 C 9.265049 8.932291 9.518483 8.415836 7.766941 28 H 5.529427 5.691727 5.430384 6.294841 6.557943 29 H 7.761174 7.495244 7.846435 7.532151 7.053542 30 H 3.860412 3.666190 4.068071 3.616561 3.251857 31 H 9.510370 9.630973 10.053327 8.215618 8.479705 32 H 9.095516 8.869569 9.499084 7.878834 7.422900 33 H 9.324284 9.146871 9.609413 8.539956 8.209537 34 H 7.318848 7.657053 7.897268 6.197597 6.904317 35 H 7.034889 7.296056 7.666264 5.627742 6.207960 36 H 7.446859 7.375087 7.419160 7.731443 7.622512 37 H 3.193823 3.443490 3.192903 4.009252 4.370543 38 H 10.299240 9.859701 10.511525 9.445541 8.587672 39 O 4.484940 5.215053 5.373764 2.652435 4.437770 40 H 5.302345 6.060502 6.227048 3.361133 5.168625 41 H 5.066237 4.522424 5.314944 4.181117 2.865307 21 22 23 24 25 21 H 0.000000 22 H 4.282074 0.000000 23 H 2.471833 2.473504 0.000000 24 H 9.653544 8.221275 9.652507 0.000000 25 H 9.317442 8.032307 9.231138 1.752799 0.000000 26 C 9.467897 9.331328 10.185054 2.896060 3.414145 27 C 9.924843 9.362679 10.342382 2.166762 2.209529 28 H 5.703373 5.978711 5.530941 7.412626 6.120579 29 H 8.286610 7.835455 8.427765 3.877607 2.347312 30 H 4.639661 4.347432 4.945004 5.023205 4.762258 31 H 10.057570 10.256592 10.956782 3.899991 4.291119 32 H 9.795949 9.416745 10.455049 2.773956 3.821225 33 H 9.896495 9.593836 10.370075 3.043808 2.434876 34 H 7.790951 8.346443 8.738213 4.087701 3.856934 35 H 7.616917 8.039467 8.633168 4.052046 4.510439 36 H 7.758751 7.632917 7.710838 6.172580 4.580919 37 H 3.620362 4.005118 3.618520 6.954413 6.184830 38 H 10.984524 10.238005 11.336278 2.414912 2.706333 39 O 5.060017 6.180153 6.418677 7.251448 7.795693 40 H 5.821726 7.014650 7.270947 7.048035 7.673313 41 H 5.993330 5.159881 6.365084 6.449988 7.258990 26 27 28 29 30 26 C 0.000000 27 C 1.528965 0.000000 28 H 7.679234 7.289398 0.000000 29 H 4.115386 3.250891 4.277359 0.000000 30 H 5.245690 5.466476 4.269024 4.285892 0.000000 31 H 1.091036 2.186277 8.263013 4.705111 6.061470 32 H 1.093959 2.157152 8.427753 4.952005 5.557289 33 H 2.147448 1.093621 6.797347 2.667333 5.601218 34 H 2.173456 2.820495 5.995246 3.281697 4.007708 35 H 2.201859 3.418408 7.024030 4.630857 3.907521 36 H 6.430802 5.694933 2.470986 2.456871 4.927916 37 H 7.198648 7.190642 2.487161 4.946555 2.444912 38 H 2.187813 1.091061 8.242121 4.076108 6.479015 39 O 6.506026 7.540144 7.914108 7.736954 4.093230 40 H 5.985242 7.151566 8.251588 7.662114 4.441200 41 H 6.733706 7.471184 8.295128 7.824742 4.131964 31 32 33 34 35 31 H 0.000000 32 H 1.761337 0.000000 33 H 2.468774 3.049865 0.000000 34 H 2.460418 3.063318 2.664102 0.000000 35 H 2.660658 2.454429 3.789756 1.768553 0.000000 36 H 6.926703 7.300402 5.004554 5.074444 6.481964 37 H 7.899552 7.716497 7.018185 5.560881 5.975159 38 H 2.590792 2.484452 1.761577 3.839606 4.300454 39 O 7.018352 6.386289 7.946101 5.656910 4.400069 40 H 6.395029 5.840200 7.572871 5.248107 3.867264 41 H 7.528520 6.355959 8.106217 6.454273 5.124969 36 37 38 39 40 36 H 0.000000 37 H 4.286158 0.000000 38 H 6.502972 8.222595 0.000000 39 O 8.713985 5.719740 8.430257 0.000000 40 H 8.821821 6.219314 8.004899 0.960354 0.000000 41 H 8.987861 6.053948 8.219212 2.595250 3.111337 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3951118 0.1922679 0.1438545 Leave Link 202 at Wed Feb 28 06:38:32 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1794.2415113387 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028086866 Hartrees. Nuclear repulsion after empirical dispersion term = 1794.2387026521 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3444 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 384.639 Ang**2 GePol: Cavity volume = 483.907 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145357766 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1794.2241668755 Hartrees. Leave Link 301 at Wed Feb 28 06:38:32 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41001 LenP2D= 88475. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.85D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 06:38:35 2018, MaxMem= 3087007744 cpu: 31.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:38:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000063 -0.000080 0.000078 Rot= 1.000000 0.000001 0.000008 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18024619888 Leave Link 401 at Wed Feb 28 06:38:43 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35583408. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1963. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1956 1775. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 1620 1576. E= -1403.71582823137 DIIS: error= 9.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71582823137 IErMin= 1 ErrMin= 9.50D-05 ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.716 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=6.61D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1403.71585056973 Delta-E= -0.000022338359 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71585056973 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-01 0.108D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.46D-04 DE=-2.23D-05 OVMax= 3.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.11D+00 E= -1403.71585146034 Delta-E= -0.000000890609 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71585146034 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-01 0.476D+00 0.578D+00 Coeff: -0.537D-01 0.476D+00 0.578D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.16D-04 DE=-8.91D-07 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.68D-07 CP: 1.00D+00 1.11D+00 8.00D-01 E= -1403.71585166468 Delta-E= -0.000000204349 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71585166468 IErMin= 4 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02-0.663D-01 0.208D+00 0.860D+00 Coeff: -0.174D-02-0.663D-01 0.208D+00 0.860D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=3.92D-05 DE=-2.04D-07 OVMax= 4.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.12D+00 9.33D-01 9.47D-01 E= -1403.71585169320 Delta-E= -0.000000028515 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71585169320 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.430D-01 0.464D-01 0.292D+00 0.703D+00 Coeff: 0.166D-02-0.430D-01 0.464D-01 0.292D+00 0.703D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=5.26D-06 DE=-2.85D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 1.00D+00 1.12D+00 9.49D-01 9.76D-01 9.93D-01 E= -1403.71585169453 Delta-E= -0.000000001329 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71585169453 IErMin= 6 ErrMin= 6.41D-07 ErrMax= 6.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.126D-01-0.132D-02 0.381D-01 0.340D+00 0.634D+00 Coeff: 0.942D-03-0.126D-01-0.132D-02 0.381D-01 0.340D+00 0.634D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.45D-06 DE=-1.33D-09 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.12D+00 9.51D-01 9.88D-01 1.06D+00 CP: 9.06D-01 E= -1403.71585169487 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71585169487 IErMin= 7 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04 0.221D-02-0.670D-02-0.300D-01 0.664D-02 0.180D+00 Coeff-Com: 0.848D+00 Coeff: 0.383D-04 0.221D-02-0.670D-02-0.300D-01 0.664D-02 0.180D+00 Coeff: 0.848D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=9.03D-07 DE=-3.40D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 1.12D+00 9.53D-01 9.88D-01 1.10D+00 CP: 9.90D-01 1.05D+00 E= -1403.71585169486 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.71585169487 IErMin= 8 ErrMin= 4.41D-08 ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04 0.215D-02-0.297D-02-0.175D-01-0.286D-01 0.243D-01 Coeff-Com: 0.385D+00 0.638D+00 Coeff: -0.649D-04 0.215D-02-0.297D-02-0.175D-01-0.286D-01 0.243D-01 Coeff: 0.385D+00 0.638D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=1.83D-07 DE= 9.09D-12 OVMax= 3.60D-07 Error on total polarization charges = 0.00989 SCF Done: E(RM062X) = -1403.71585169 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0034 KE= 1.398905913544D+03 PE=-6.889682509581D+03 EE= 2.292836577467D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 06:52:05 2018, MaxMem= 3087007744 cpu: 9554.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:52:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48951487D+02 Leave Link 801 at Wed Feb 28 06:52:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:52:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:52:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:52:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:52:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41001 LenP2D= 88475. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 06:52:25 2018, MaxMem= 3087007744 cpu: 235.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:52:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:56:19 2018, MaxMem= 3087007744 cpu: 2802.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21892602D+00-2.97231177D-01 1.81375241D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003251578 0.003824986 -0.000601282 2 6 0.000977657 0.000346370 -0.000098186 3 6 0.000664573 -0.000404819 0.000041738 4 6 0.000846815 -0.000273333 -0.000102163 5 6 0.000541955 -0.000598113 0.000052399 6 6 0.000669312 -0.000563291 -0.000104755 7 6 0.000620360 -0.000329322 0.000071734 8 8 -0.004078231 -0.001759470 -0.003541314 9 14 -0.005487456 0.000805309 -0.000831548 10 1 -0.000187384 -0.000023405 -0.000198658 11 6 0.001157082 0.000742346 0.001367519 12 6 0.002289416 -0.001027233 0.001285043 13 6 -0.000516606 0.000317307 0.000015902 14 6 -0.000085597 0.000108352 0.000123757 15 6 -0.000315086 0.000273410 0.000048016 16 6 0.000141708 -0.000015528 0.000186074 17 6 0.000057032 0.000062967 0.000180064 18 6 0.000117024 -0.000003692 0.000165823 19 1 -0.000005952 0.000008201 0.000008973 20 1 -0.000048167 0.000031307 -0.000001365 21 1 0.000025961 -0.000007927 0.000019709 22 1 0.000014409 -0.000001042 0.000021942 23 1 0.000017891 -0.000005523 0.000016887 24 1 0.000373089 -0.000030801 0.000181883 25 1 0.000156863 -0.000237008 0.000181481 26 6 0.000458685 -0.000112406 0.000726435 27 6 0.001128772 -0.001218883 0.000482958 28 1 0.000047811 -0.000012530 0.000007147 29 1 0.000056571 -0.000050911 0.000017795 30 1 0.000069140 -0.000015432 -0.000009143 31 1 -0.000044290 -0.000017990 0.000039877 32 1 0.000042776 0.000020879 0.000076267 33 1 0.000087110 -0.000151771 -0.000001690 34 1 0.000186905 0.000148081 0.000190511 35 1 0.000057885 -0.000037758 0.000189546 36 1 0.000039376 -0.000069598 0.000002249 37 1 0.000045522 -0.000061515 -0.000019025 38 1 0.000078522 -0.000115310 0.000018747 39 8 -0.002909089 -0.000010392 -0.000398185 40 1 -0.000345653 0.000408426 0.000170248 41 1 -0.000198294 0.000057062 0.000016588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487456 RMS 0.000985446 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:56:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 300 Point Number: 33 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.938559 -0.175024 -1.234870 2 6 1.832895 -0.411008 0.578357 3 6 2.888388 -0.820285 1.390544 4 6 0.613369 -0.092953 1.179946 5 6 2.727104 -0.902682 2.767105 6 6 0.445164 -0.186910 2.553682 7 6 1.506351 -0.588616 3.351489 8 8 -0.847275 0.052840 -1.825750 9 14 -2.352592 0.596583 -1.569460 10 1 -0.019246 0.561349 -1.802887 11 6 1.818586 -1.879207 -1.979880 12 6 3.725470 0.018885 -1.683451 13 6 -2.717190 1.050104 0.195753 14 6 -3.361226 0.161060 1.059161 15 6 -2.330322 2.296454 0.694067 16 6 -3.615553 0.509753 2.379089 17 6 -2.573486 2.647005 2.014524 18 6 -3.221035 1.752555 2.857051 19 1 -3.675138 -0.807739 0.688399 20 1 -1.833990 3.009805 0.042704 21 1 -4.123653 -0.186029 3.035113 22 1 -2.265729 3.616764 2.384694 23 1 -3.420828 2.025870 3.885702 24 1 3.762755 0.800808 -2.444088 25 1 4.329892 0.362798 -0.844461 26 6 2.978258 -1.935606 -2.976786 27 6 4.186199 -1.317225 -2.272359 28 1 1.387863 -0.652982 4.425657 29 1 3.847856 -1.069824 0.951398 30 1 -0.215447 0.239296 0.571075 31 1 3.174920 -2.957104 -3.305761 32 1 2.731859 -1.346834 -3.865257 33 1 4.504187 -1.984792 -1.466603 34 1 1.934981 -2.638979 -1.204569 35 1 0.842905 -2.008739 -2.444709 36 1 3.558690 -1.213667 3.386949 37 1 -0.512427 0.067349 2.991784 38 1 5.034728 -1.189600 -2.946248 39 8 -3.318960 -0.674075 -1.936612 40 1 -2.959718 -1.313552 -2.556527 41 1 -2.613122 1.775533 -2.422962 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 3.83523 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. Point Number 34 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:56:20 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.941035 -0.172190 -1.235270 2 6 0 1.834818 -0.410276 0.578180 3 6 0 2.889713 -0.821018 1.390594 4 6 0 0.615024 -0.093413 1.179735 5 6 0 2.728185 -0.903872 2.767158 6 6 0 0.446472 -0.188006 2.553455 7 6 0 1.507567 -0.589325 3.351569 8 8 0 -0.853064 0.050391 -1.830911 9 14 0 -2.357161 0.597195 -1.570203 10 1 0 -0.025409 0.559203 -1.807193 11 6 0 1.820792 -1.877777 -1.977242 12 6 0 3.729922 0.016924 -1.680948 13 6 0 -2.718189 1.050699 0.195771 14 6 0 -3.361412 0.161280 1.059406 15 6 0 -2.330960 2.296968 0.694150 16 6 0 -3.615264 0.509725 2.379467 17 6 0 -2.573384 2.647118 2.014865 18 6 0 -3.220772 1.752541 2.857398 19 1 0 -3.675339 -0.807507 0.688625 20 1 0 -1.835150 3.010544 0.042653 21 1 0 -4.123020 -0.186213 3.035587 22 1 0 -2.265399 3.616748 2.385180 23 1 0 -3.420334 2.025728 3.886127 24 1 0 3.771445 0.800220 -2.439959 25 1 0 4.333699 0.357377 -0.840062 26 6 0 2.979165 -1.935805 -2.975346 27 6 0 4.188392 -1.319572 -2.271362 28 1 0 1.388984 -0.653423 4.425742 29 1 0 3.849216 -1.070948 0.951755 30 1 0 -0.213827 0.239048 0.570854 31 1 0 3.173932 -2.957524 -3.304803 32 1 0 2.732911 -1.346343 -3.863421 33 1 0 4.506199 -1.988322 -1.466530 34 1 0 1.939251 -2.635558 -1.200246 35 1 0 0.844492 -2.009497 -2.440235 36 1 0 3.559624 -1.215361 3.386953 37 1 0 -0.511324 0.065876 2.991329 38 1 0 5.036601 -1.192318 -2.945716 39 8 0 -3.323633 -0.673515 -1.936954 40 1 0 -2.964168 -1.311794 -2.556215 41 1 0 -2.617842 1.776818 -2.422635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832094 0.000000 3 C 2.866379 1.393388 0.000000 4 C 2.756222 1.396484 2.397516 0.000000 5 C 4.144200 2.415236 1.388482 2.764454 0.000000 6 C 4.072886 2.424586 2.778916 1.387251 2.400906 7 C 4.626120 2.798363 2.410275 2.399880 1.389382 8 O 2.865541 3.638769 5.014562 3.352603 5.905777 9 Si 4.379341 4.816974 6.189292 4.107673 6.850303 10 H 2.174612 3.176530 4.541893 3.123748 5.536024 11 C 1.863869 2.946852 3.688042 3.821562 4.927594 12 C 1.853243 2.979528 3.292791 4.230635 4.651558 13 C 5.025108 4.796932 6.031541 3.658891 6.332091 14 C 5.787287 5.249672 6.336494 3.986401 6.413592 15 C 5.298051 4.969539 6.120645 3.824726 6.335431 16 C 6.663617 5.813297 6.712933 4.438296 6.510600 17 C 6.236333 5.553734 6.501008 4.286478 6.425115 18 C 6.862855 5.952445 6.790636 4.575525 6.515732 19 H 5.970650 5.525560 6.602488 4.377023 6.733105 20 H 5.101221 5.045539 6.230741 4.114711 6.600728 21 H 7.417087 6.448634 7.231003 5.089387 6.893917 22 H 6.719955 6.024445 6.874455 4.849249 6.746687 23 H 7.733293 6.670326 7.358555 5.300889 6.902096 24 H 2.397344 3.784838 4.251942 4.885055 5.577311 25 H 2.482231 2.974073 2.906809 4.255742 4.144932 26 C 2.686246 4.032904 4.506905 5.123306 5.839882 27 C 2.727743 3.806051 3.917276 5.116883 5.262290 28 H 5.708187 3.880930 3.390043 3.383665 2.146412 29 H 3.038420 2.152637 1.084293 3.386377 2.140167 30 H 2.841590 2.149098 3.380485 1.080861 3.845186 31 H 3.682538 4.833142 5.166449 5.904424 6.425331 32 H 2.985445 4.627161 5.282541 5.611480 6.645328 33 H 3.151489 3.715824 3.484077 5.072933 4.718207 34 H 2.463618 2.850541 3.302785 3.725640 4.400164 35 H 2.455615 3.556554 4.502295 4.102220 5.646914 36 H 5.007293 3.392982 2.142367 3.847240 1.082803 37 H 4.892329 3.399174 3.862121 2.139137 3.388965 38 H 3.680871 4.825023 4.852894 6.146322 6.168380 39 O 5.334831 5.744981 7.049823 5.056015 7.668522 40 H 5.206209 5.802364 7.077152 5.315297 7.804331 41 H 5.098219 5.797797 7.184889 5.189051 7.918337 6 7 8 9 10 6 C 0.000000 7 C 1.387071 0.000000 8 O 4.579114 5.730612 0.000000 9 Si 5.047916 6.369285 1.621503 0.000000 10 H 4.449297 5.502904 0.971837 2.344073 0.000000 11 C 5.027056 5.491305 3.299811 4.873035 3.062066 12 C 5.362202 5.534675 4.585562 6.115682 3.796382 13 C 4.136199 5.523202 2.930315 1.858674 3.391828 14 C 4.105382 5.433634 3.828581 2.848401 4.416407 15 C 4.164881 5.488793 3.688796 2.831468 3.819962 16 C 4.124900 5.328817 5.056482 4.146127 5.515218 17 C 4.177024 5.377313 4.948988 4.135414 5.045760 18 C 4.160142 5.299598 5.521195 4.656641 5.778652 19 H 4.566256 5.831071 3.879341 2.968685 4.628066 20 H 4.662686 5.922984 3.638302 2.949246 3.564571 21 H 4.594857 5.653835 5.867827 4.994526 6.387377 22 H 4.675330 5.732384 5.699913 4.977065 5.651737 23 H 4.650680 5.604325 6.570947 5.739563 6.788969 24 H 6.079985 6.371638 4.724328 6.193344 3.856758 25 H 5.188828 5.143251 5.289474 6.734852 4.469665 26 C 6.327477 6.633887 4.465500 6.071811 4.076409 27 C 6.209772 6.271956 5.242812 6.856375 4.636957 28 H 2.147184 1.082598 6.683400 7.179763 6.505417 29 H 3.863120 3.387386 5.577820 6.903774 5.028112 30 H 2.132857 3.373689 2.492526 3.050619 2.406888 31 H 7.030537 7.258954 5.237997 6.799843 4.984575 32 H 6.909837 7.357352 4.352147 5.911432 3.932876 33 H 5.990226 5.844918 5.745505 7.334941 5.209742 34 H 4.723258 5.009235 3.925441 5.389502 3.799313 35 H 5.330402 6.000128 2.737903 4.219287 2.784904 36 H 3.382587 2.145720 6.949824 7.928879 6.555967 37 H 1.083311 2.152901 4.834359 4.949444 4.848227 38 H 7.233173 7.243857 6.121705 7.730596 5.476130 39 O 5.883297 7.163522 2.576625 1.638072 3.523452 40 H 6.245325 7.444480 2.615028 2.232692 3.563421 41 H 6.165389 7.480579 2.538726 1.478548 2.929516 11 12 13 14 15 11 C 0.000000 12 C 2.706004 0.000000 13 C 5.822397 6.794771 0.000000 14 C 6.343046 7.603776 1.396663 0.000000 15 C 6.465437 6.897390 1.396966 2.399251 0.000000 16 C 7.364223 8.407234 2.421967 1.388674 2.771997 17 C 7.464608 7.765863 2.424588 2.777279 1.387683 18 C 7.872123 8.480632 2.798112 2.405133 2.401627 19 H 6.201595 7.818725 2.147551 1.083779 3.383069 20 H 6.429741 6.550007 2.155039 3.388446 1.086032 21 H 7.957308 9.162733 3.401185 2.146180 3.854867 22 H 8.118958 8.089253 3.403401 3.859946 2.146090 23 H 8.779855 9.281906 3.881033 3.386737 3.383641 24 H 3.345269 1.091502 7.008935 7.970662 7.021555 25 H 3.550182 1.089745 7.161199 7.928504 7.108692 26 C 1.530165 2.460133 7.171822 7.802557 7.718743 27 C 2.450230 1.531340 7.707515 8.383703 8.023439 28 H 6.533276 6.574270 6.137227 5.878964 6.038838 29 H 3.653012 2.851109 6.942889 7.315951 7.042996 30 H 3.887598 4.546770 2.659190 3.186224 2.955078 31 H 2.181573 3.434148 7.939582 8.454820 8.596810 32 H 2.161494 2.759659 7.206757 7.977966 7.725798 33 H 2.735774 2.160924 8.011909 8.538176 8.353382 34 H 1.091782 3.236238 6.101566 6.405105 6.793619 35 H 1.088519 3.606744 5.385724 5.886373 6.201089 36 H 5.677757 5.218348 7.397947 7.430570 7.367946 37 H 5.822650 6.310368 3.695305 3.444478 3.683189 38 H 3.427714 2.183875 8.662380 9.402119 8.927748 39 O 5.283653 7.091889 2.808557 3.110705 4.090462 40 H 4.852978 6.880584 3.635286 3.924342 4.897855 41 H 5.766794 6.628834 2.719075 3.909920 3.172886 16 17 18 19 20 16 C 0.000000 17 C 2.405597 0.000000 18 C 1.388752 1.388971 0.000000 19 H 2.144214 3.861043 3.385861 0.000000 20 H 3.857927 2.136981 3.380135 4.287318 0.000000 21 H 1.082885 3.386888 2.145826 2.468735 4.940775 22 H 3.387589 1.082668 2.147323 4.943710 2.457647 23 H 2.146226 2.145942 1.082931 4.279751 4.272582 24 H 8.824666 7.969526 8.823832 8.235741 6.517883 25 H 8.577564 7.816733 8.525710 8.236415 6.772974 26 C 8.839747 8.759919 9.277069 7.679854 7.533413 27 C 9.266800 8.934651 9.520387 8.417957 7.770947 28 H 5.530158 5.692648 5.431226 6.295804 6.559813 29 H 7.762433 7.496933 7.847822 7.533762 7.056703 30 H 3.861880 3.667625 4.069479 3.618178 3.254054 31 H 9.509255 9.630292 10.052347 8.214777 8.480224 32 H 9.094942 8.868977 9.498360 7.878905 7.423413 33 H 9.326849 9.150296 9.612310 8.542634 8.214561 34 H 7.318456 7.655552 7.895931 6.199454 6.904301 35 H 7.033166 7.294783 7.664478 5.627026 6.208544 36 H 7.447817 7.376663 7.420421 7.732530 7.625366 37 H 3.194656 3.445051 3.194352 4.009518 4.372444 38 H 10.300936 9.862074 10.513445 9.447455 8.591586 39 O 4.485153 5.215971 5.374211 2.652417 4.439225 40 H 5.301208 6.059742 6.226010 3.359919 5.168307 41 H 5.065625 4.522257 5.314402 4.180548 2.865717 21 22 23 24 25 21 H 0.000000 22 H 4.282090 0.000000 23 H 2.471815 2.473471 0.000000 24 H 9.658014 8.225465 9.656237 0.000000 25 H 9.318382 8.035781 9.232837 1.752687 0.000000 26 C 9.467493 9.331213 10.184652 2.898307 3.413632 27 C 9.926116 9.364937 10.344003 2.166977 2.209500 28 H 5.703770 5.979361 5.531597 7.411279 6.117332 29 H 8.287440 7.836945 8.428897 3.874409 2.342102 30 H 4.640856 4.348514 4.946205 5.026162 4.762844 31 H 10.056153 10.255890 10.955666 3.902002 4.290521 32 H 9.795204 9.415965 10.454128 2.777144 3.821765 33 H 9.898489 9.597240 10.372727 3.043583 2.434034 34 H 7.790552 8.344201 8.736357 4.086368 3.849776 35 H 7.614799 8.038077 8.631027 4.057285 4.509679 36 H 7.759229 7.634377 7.711916 6.169307 4.576063 37 H 3.620754 4.006605 3.619948 6.955592 6.183751 38 H 10.985758 10.240350 11.337973 2.413839 2.707287 39 O 5.059906 6.181186 6.418998 7.263955 7.803887 40 H 5.820491 7.013999 7.269863 7.059930 7.680506 41 H 5.992599 5.159908 6.364466 6.463516 7.269338 26 27 28 29 30 26 C 0.000000 27 C 1.528911 0.000000 28 H 7.677843 7.289146 0.000000 29 H 4.114254 3.250437 4.277342 0.000000 30 H 5.244113 5.466903 4.269153 4.285966 0.000000 31 H 1.091048 2.186325 8.261734 4.704621 6.059349 32 H 1.093977 2.157265 8.425942 4.950546 5.555136 33 H 2.147351 1.093610 6.798372 2.668577 5.602746 34 H 2.173029 2.817400 5.990275 3.275222 4.004486 35 H 2.201954 3.418505 7.019761 4.627616 3.904184 36 H 6.429217 5.694097 2.471141 2.456605 4.927947 37 H 7.196628 7.190460 2.487187 4.946366 2.444830 38 H 2.187852 1.091057 8.242202 4.076137 6.479357 39 O 6.511290 7.547167 7.917895 7.742891 4.097897 40 H 5.990681 7.158234 8.254156 7.667207 4.443877 41 H 6.739106 7.478993 8.298252 7.830653 4.135819 31 32 33 34 35 31 H 0.000000 32 H 1.761380 0.000000 33 H 2.468509 3.049881 0.000000 34 H 2.461150 3.063410 2.660647 0.000000 35 H 2.659422 2.455882 3.789017 1.768622 0.000000 36 H 6.925568 7.298530 5.004975 5.068033 6.477555 37 H 7.897046 7.714080 7.019101 5.556291 5.970536 38 H 2.591222 2.484531 1.761516 3.837080 4.300821 39 O 7.021828 6.391064 7.953382 5.664831 4.405838 40 H 6.398835 5.845228 7.579676 5.256855 3.873775 41 H 7.532388 6.360862 8.114332 6.459907 5.130716 36 37 38 39 40 36 H 0.000000 37 H 4.286106 0.000000 38 H 6.502668 8.222592 0.000000 39 O 8.718763 5.722216 8.436840 0.000000 40 H 8.825555 6.220102 8.011135 0.959218 0.000000 41 H 8.992527 6.056051 8.226778 2.595796 3.110837 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3948215 0.1921064 0.1437314 Leave Link 202 at Wed Feb 28 06:56:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1793.7236770660 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028074965 Hartrees. Nuclear repulsion after empirical dispersion term = 1793.7208695695 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3445 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 384.791 Ang**2 GePol: Cavity volume = 484.101 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145334204 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1793.7063361492 Hartrees. Leave Link 301 at Wed Feb 28 06:56:21 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40994 LenP2D= 88458. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.85D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 06:56:23 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:56:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000062 -0.000090 0.000108 Rot= 1.000000 0.000005 0.000005 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18047582532 Leave Link 401 at Wed Feb 28 06:56:31 2018, MaxMem= 3087007744 cpu: 89.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35604075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 8.07D-15 for 3323 2801. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-14 for 1620 1576. E= -1403.71613168037 DIIS: error= 9.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71613168037 IErMin= 1 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=6.14D-04 OVMax= 9.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1403.71614919906 Delta-E= -0.000017518689 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71614919906 IErMin= 2 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-01 0.108D+01 Coeff: -0.792D-01 0.108D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=8.62D-05 DE=-1.75D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.08D+00 E= -1403.71614990932 Delta-E= -0.000000710261 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71614990932 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.428D+00 0.619D+00 Coeff: -0.468D-01 0.428D+00 0.619D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=1.12D-04 DE=-7.10D-07 OVMax= 9.49D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.59D-07 CP: 1.00D+00 1.10D+00 8.21D-01 E= -1403.71615003137 Delta-E= -0.000000122052 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71615003137 IErMin= 4 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.671D-01 0.252D+00 0.817D+00 Coeff: -0.143D-02-0.671D-01 0.252D+00 0.817D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.96D-05 DE=-1.22D-07 OVMax= 3.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.10D+00 9.54D-01 9.24D-01 E= -1403.71615005467 Delta-E= -0.000000023296 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71615005467 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.444D-01 0.713D-01 0.313D+00 0.658D+00 Coeff: 0.139D-02-0.444D-01 0.713D-01 0.313D+00 0.658D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=3.22D-06 DE=-2.33D-08 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.10D+00 9.66D-01 9.58D-01 9.59D-01 E= -1403.71615005603 Delta-E= -0.000000001363 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71615005603 IErMin= 6 ErrMin= 6.27D-07 ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-03-0.124D-01 0.251D-02 0.442D-01 0.312D+00 0.653D+00 Coeff: 0.803D-03-0.124D-01 0.251D-02 0.442D-01 0.312D+00 0.653D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.26D-06 DE=-1.36D-09 OVMax= 4.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.10D+00 9.69D-01 9.74D-01 1.03D+00 CP: 9.63D-01 E= -1403.71615005616 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71615005616 IErMin= 7 ErrMin= 7.23D-08 ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-04 0.176D-02-0.805D-02-0.264D-01 0.109D-01 0.189D+00 Coeff-Com: 0.832D+00 Coeff: 0.830D-04 0.176D-02-0.805D-02-0.264D-01 0.109D-01 0.189D+00 Coeff: 0.832D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=5.79D-07 DE=-1.24D-10 OVMax= 1.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.42D-09 CP: 1.00D+00 1.10D+00 9.71D-01 9.77D-01 1.06D+00 CP: 1.05D+00 1.06D+00 E= -1403.71615005628 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71615005628 IErMin= 8 ErrMin= 3.26D-08 ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.195D-02-0.342D-02-0.149D-01-0.270D-01 0.101D-01 Coeff-Com: 0.318D+00 0.715D+00 Coeff: -0.471D-04 0.195D-02-0.342D-02-0.149D-01-0.270D-01 0.101D-01 Coeff: 0.318D+00 0.715D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.21D-07 DE=-1.29D-10 OVMax= 4.42D-07 Error on total polarization charges = 0.00989 SCF Done: E(RM062X) = -1403.71615006 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0034 KE= 1.398902549036D+03 PE=-6.888637390611D+03 EE= 2.292312355369D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 07:09:52 2018, MaxMem= 3087007744 cpu: 9537.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:09:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48719171D+02 Leave Link 801 at Wed Feb 28 07:09:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:09:52 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:09:53 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:09:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:09:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40994 LenP2D= 88458. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 07:10:13 2018, MaxMem= 3087007744 cpu: 238.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:10:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:14:07 2018, MaxMem= 3087007744 cpu: 2801.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21557503D+00-2.92300004D-01 1.85489825D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003235225 0.003453850 -0.000408431 2 6 0.000943901 0.000389153 -0.000082281 3 6 0.000663045 -0.000330654 0.000006212 4 6 0.000809921 -0.000188744 -0.000111162 5 6 0.000540471 -0.000589122 0.000002676 6 6 0.000645185 -0.000532488 -0.000122688 7 6 0.000599016 -0.000374339 0.000010145 8 8 -0.003682113 -0.001494893 -0.003369496 9 14 -0.005200383 0.000591979 -0.000883950 10 1 -0.000250420 -0.000081166 -0.000184413 11 6 0.001054985 0.000692521 0.001287658 12 6 0.002179171 -0.000929002 0.001226925 13 6 -0.000497646 0.000272735 -0.000012051 14 6 -0.000104367 0.000108820 0.000124214 15 6 -0.000329001 0.000242166 0.000028224 16 6 0.000145022 -0.000009672 0.000195190 17 6 0.000042454 0.000052339 0.000156026 18 6 0.000142247 -0.000008031 0.000178788 19 1 -0.000010575 0.000010800 0.000008831 20 1 -0.000049353 0.000028455 -0.000003451 21 1 0.000026144 -0.000006705 0.000020070 22 1 0.000012487 -0.000000258 0.000017666 23 1 0.000022889 -0.000005567 0.000018282 24 1 0.000342380 -0.000045552 0.000184586 25 1 0.000138997 -0.000217986 0.000160778 26 6 0.000447775 -0.000103058 0.000724441 27 6 0.001067963 -0.001141844 0.000517557 28 1 0.000044780 -0.000024191 0.000001650 29 1 0.000055574 -0.000041157 0.000011112 30 1 0.000067465 -0.000007513 -0.000013559 31 1 -0.000039657 -0.000013792 0.000043848 32 1 0.000044809 0.000018285 0.000075242 33 1 0.000077647 -0.000138612 0.000006594 34 1 0.000159357 0.000145669 0.000163827 35 1 0.000069918 -0.000015944 0.000182663 36 1 0.000038442 -0.000071063 -0.000002625 37 1 0.000044236 -0.000059684 -0.000018625 38 1 0.000074521 -0.000109214 0.000026519 39 8 -0.003453057 0.000892706 0.000417417 40 1 0.000079572 -0.000415271 -0.000592667 41 1 -0.000199028 0.000056041 0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200383 RMS 0.000947993 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:14:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 300 Point Number: 34 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.941035 -0.172190 -1.235270 2 6 1.834818 -0.410276 0.578180 3 6 2.889713 -0.821018 1.390594 4 6 0.615024 -0.093413 1.179735 5 6 2.728185 -0.903872 2.767158 6 6 0.446472 -0.188006 2.553455 7 6 1.507567 -0.589325 3.351569 8 8 -0.853064 0.050391 -1.830911 9 14 -2.357161 0.597195 -1.570203 10 1 -0.025409 0.559203 -1.807193 11 6 1.820792 -1.877777 -1.977242 12 6 3.729922 0.016924 -1.680948 13 6 -2.718189 1.050699 0.195771 14 6 -3.361412 0.161280 1.059406 15 6 -2.330960 2.296968 0.694150 16 6 -3.615264 0.509725 2.379467 17 6 -2.573384 2.647118 2.014865 18 6 -3.220772 1.752541 2.857398 19 1 -3.675339 -0.807507 0.688625 20 1 -1.835150 3.010544 0.042653 21 1 -4.123020 -0.186213 3.035587 22 1 -2.265399 3.616748 2.385180 23 1 -3.420334 2.025728 3.886127 24 1 3.771445 0.800220 -2.439959 25 1 4.333699 0.357377 -0.840062 26 6 2.979165 -1.935805 -2.975346 27 6 4.188392 -1.319572 -2.271362 28 1 1.388984 -0.653423 4.425742 29 1 3.849216 -1.070948 0.951755 30 1 -0.213827 0.239048 0.570854 31 1 3.173932 -2.957524 -3.304803 32 1 2.732911 -1.346343 -3.863421 33 1 4.506199 -1.988322 -1.466530 34 1 1.939251 -2.635558 -1.200246 35 1 0.844492 -2.009497 -2.440235 36 1 3.559624 -1.215361 3.386953 37 1 -0.511324 0.065876 2.991329 38 1 5.036601 -1.192318 -2.945716 39 8 -3.323633 -0.673515 -1.936954 40 1 -2.964168 -1.311794 -2.556215 41 1 -2.617842 1.776818 -2.422635 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 3.95163 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. Point Number 35 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:14:07 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.943607 -0.169521 -1.235545 2 6 0 1.836754 -0.409423 0.578025 3 6 0 2.891091 -0.821626 1.390575 4 6 0 0.616678 -0.093720 1.179487 5 6 0 2.729310 -0.905081 2.767114 6 6 0 0.447789 -0.189074 2.553175 7 6 0 1.508794 -0.590142 3.351531 8 8 0 -0.858568 0.048241 -1.836059 9 14 0 -2.361658 0.597635 -1.571017 10 1 0 -0.031242 0.556979 -1.811525 11 6 0 1.822909 -1.876345 -1.974645 12 6 0 3.734325 0.015014 -1.678435 13 6 0 -2.719229 1.051215 0.195721 14 6 0 -3.361657 0.161500 1.059661 15 6 0 -2.331670 2.297435 0.694168 16 6 0 -3.614964 0.509713 2.379875 17 6 0 -2.573316 2.647217 2.015152 18 6 0 -3.220455 1.752525 2.857771 19 1 0 -3.675651 -0.807267 0.688891 20 1 0 -1.836429 3.011252 0.042523 21 1 0 -4.122345 -0.186386 3.036110 22 1 0 -2.265100 3.616740 2.385556 23 1 0 -3.419679 2.025583 3.886601 24 1 0 3.779913 0.799512 -2.435835 25 1 0 4.337463 0.352130 -0.835777 26 6 0 2.980085 -1.936012 -2.973828 27 6 0 4.190558 -1.321880 -2.270244 28 1 0 1.390093 -0.654173 4.425693 29 1 0 3.850620 -1.071897 0.951985 30 1 0 -0.212140 0.238978 0.570521 31 1 0 3.173003 -2.957950 -3.303688 32 1 0 2.734061 -1.345885 -3.861531 33 1 0 4.508105 -1.991770 -1.466264 34 1 0 1.943083 -2.632222 -1.196110 35 1 0 0.846072 -2.009778 -2.435859 36 1 0 3.560580 -1.217188 3.386840 37 1 0 -0.510203 0.064364 2.990865 38 1 0 5.038520 -1.195094 -2.944983 39 8 0 -3.328651 -0.672962 -1.936724 40 1 0 -2.970390 -1.308019 -2.562926 41 1 0 -2.622609 1.777969 -2.422481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832487 0.000000 3 C 2.866963 1.393477 0.000000 4 C 2.756605 1.396428 2.397366 0.000000 5 C 4.144835 2.415459 1.388523 2.764431 0.000000 6 C 4.073360 2.424664 2.778756 1.387312 2.400786 7 C 4.626798 2.798670 2.410327 2.400017 1.389385 8 O 2.874060 3.647193 5.022726 3.360063 5.913619 9 Si 4.385930 4.822780 6.194893 4.112630 6.855325 10 H 2.181647 3.183283 4.549069 3.128796 5.542761 11 C 1.863890 2.944177 3.684855 3.818547 4.924347 12 C 1.853880 2.978680 3.290871 4.230752 4.649681 13 C 5.027997 4.799645 6.034144 3.661549 6.334487 14 C 5.789937 5.251800 6.338209 3.988313 6.415050 15 C 5.299779 4.971551 6.122969 3.826997 6.337722 16 C 6.665608 5.814868 6.714158 4.439803 6.511636 17 C 6.237278 5.554916 6.502516 4.288021 6.426672 18 C 6.864186 5.953707 6.791901 4.576991 6.516962 19 H 5.973796 5.527855 6.604140 4.378803 6.734397 20 H 5.102886 5.047777 6.233590 4.117192 6.603562 21 H 7.419104 6.450022 7.231846 5.090576 6.894494 22 H 6.720220 6.025144 6.875710 4.850438 6.748080 23 H 7.734320 6.671283 7.359522 5.302083 6.903051 24 H 2.398278 3.784276 4.249648 4.886152 5.574951 25 H 2.482434 2.971926 2.902816 4.254917 4.140961 26 C 2.686337 4.031544 4.505308 5.121501 5.838161 27 C 2.728978 3.805997 3.916691 5.116801 5.261553 28 H 5.708843 3.881231 3.390129 3.383804 2.146472 29 H 3.039123 2.152760 1.084294 3.386292 2.140060 30 H 2.841829 2.149057 3.380446 1.080957 3.845259 31 H 3.682929 4.832003 5.165216 5.902328 6.423843 32 H 2.984032 4.625125 5.280542 5.609197 6.643286 33 H 3.154437 3.717399 3.485040 5.074032 4.718738 34 H 2.463017 2.845997 3.296652 3.721130 4.394122 35 H 2.455989 3.553320 4.498378 4.098125 5.642505 36 H 5.007859 3.393155 2.142371 3.847226 1.082812 37 H 4.892691 3.399187 3.861956 2.139144 3.388854 38 H 3.681367 4.824953 4.852628 6.146297 6.168031 39 O 5.342454 5.751072 7.055368 5.060822 7.673256 40 H 5.215888 5.812201 7.086869 5.324212 7.813979 41 H 5.104102 5.802899 7.190145 5.193300 7.922984 6 7 8 9 10 6 C 0.000000 7 C 1.387068 0.000000 8 O 4.585659 5.737859 0.000000 9 Si 5.051818 6.373593 1.622147 0.000000 10 H 4.453839 5.508606 0.971537 2.343147 0.000000 11 C 5.023843 5.488273 3.303567 4.877919 3.063585 12 C 5.361855 5.533512 4.595716 6.124704 3.806695 13 C 4.138346 5.525338 2.931919 1.858751 3.390956 14 C 4.106747 5.434972 3.829292 2.847924 4.414949 15 C 4.167017 5.490795 3.692012 2.832187 3.820949 16 C 4.126051 5.329792 5.058139 4.145847 5.514810 17 C 4.178647 5.378664 4.952460 4.135963 5.047246 18 C 4.161563 5.300725 5.524051 4.656766 5.779511 19 H 4.567327 5.832260 3.878560 2.967745 4.625469 20 H 4.665095 5.925376 3.642076 2.950411 3.566462 21 H 4.595580 5.654399 5.869014 4.994029 6.386649 22 H 4.676760 5.733519 5.703906 4.977829 5.654003 23 H 4.651886 5.605190 6.574041 5.739689 6.790210 24 H 6.080344 6.370457 4.737050 6.205447 3.869559 25 H 5.187241 5.140311 5.300155 6.743818 4.481030 26 C 6.325511 6.632212 4.468449 6.076304 4.078486 27 C 6.209424 6.271496 5.249707 6.863308 4.643719 28 H 2.147226 1.082596 6.690247 7.183536 6.510759 29 H 3.862958 3.387338 5.586085 6.909796 5.035780 30 H 2.132992 3.373881 2.499175 3.055363 2.409978 31 H 7.028251 7.257275 5.238768 6.802706 4.984824 32 H 6.907511 7.355317 4.353516 5.915241 3.933232 33 H 5.990974 5.845646 5.753222 7.342318 5.217374 34 H 4.718264 5.003972 3.929842 5.394749 3.801012 35 H 5.325791 5.995703 2.738795 4.223279 2.783472 36 H 3.382526 2.145754 6.957647 7.933904 6.562915 37 H 1.083305 2.152859 4.839505 4.952073 4.851291 38 H 7.233024 7.243689 6.127906 7.737202 5.482424 39 O 5.886837 7.167522 2.575186 1.638058 3.521554 40 H 6.253837 7.453807 2.612962 2.232925 3.561097 41 H 6.168773 7.484360 2.539230 1.478606 2.929038 11 12 13 14 15 11 C 0.000000 12 C 2.705271 0.000000 13 C 5.823411 6.799597 0.000000 14 C 6.343465 7.607337 1.396674 0.000000 15 C 6.465565 6.901810 1.397038 2.399307 0.000000 16 C 7.363802 8.409913 2.422002 1.388662 2.772075 17 C 7.463772 7.769003 2.424632 2.777271 1.387710 18 C 7.871244 8.483223 2.798138 2.405099 2.401676 19 H 6.202541 7.822283 2.147537 1.083776 3.383118 20 H 6.430267 6.555336 2.155121 3.388506 1.086020 21 H 7.956738 9.164865 3.401206 2.146165 3.854942 22 H 8.117706 8.092067 3.403458 3.859937 2.146110 23 H 8.778609 9.283953 3.881059 3.386704 3.383681 24 H 3.347054 1.091407 7.016216 7.976690 7.027954 25 H 3.547690 1.089722 7.165864 7.931297 7.113528 26 C 1.530027 2.460371 7.172987 7.802966 7.719521 27 C 2.449607 1.531559 7.710883 8.385979 8.026620 28 H 6.530342 6.572945 6.139018 5.880020 6.040513 29 H 3.650194 2.848510 6.945679 7.317773 7.045536 30 H 3.885085 4.547807 2.661897 3.188215 2.957184 31 H 2.181508 3.434392 7.939626 8.454086 8.596706 32 H 2.161463 2.760160 7.207340 7.977976 7.725917 33 H 2.735333 2.161235 8.016003 8.541078 8.357467 34 H 1.091746 3.232498 6.102626 6.405751 6.793245 35 H 1.088455 3.607697 5.385746 5.885413 6.200580 36 H 5.674461 5.215890 7.400330 7.431952 7.370323 37 H 5.819454 6.310373 3.696823 3.445254 3.684992 38 H 3.427216 2.183903 8.665598 9.404280 8.930894 39 O 5.290382 7.101102 2.809183 3.110585 4.091311 40 H 4.862591 6.891004 3.638571 3.928831 4.900604 41 H 5.772105 6.638691 2.718913 3.909536 3.173010 16 17 18 19 20 16 C 0.000000 17 C 2.405614 0.000000 18 C 1.388742 1.388982 0.000000 19 H 2.144188 3.861032 3.385820 0.000000 20 H 3.857991 2.137004 3.380169 4.287378 0.000000 21 H 1.082882 3.386909 2.145830 2.468697 4.940836 22 H 3.387592 1.082668 2.147321 4.943699 2.457677 23 H 2.146212 2.145945 1.082932 4.279709 4.272605 24 H 8.829454 7.974260 8.828118 8.242032 6.525133 25 H 8.579414 7.820108 8.527927 8.238860 6.779328 26 C 8.839591 8.759919 9.276829 7.680391 7.534760 27 C 9.268469 8.936909 9.522165 8.420128 7.774928 28 H 5.530877 5.693725 5.432102 6.296737 6.561857 29 H 7.763717 7.498606 7.849171 7.535516 7.059869 30 H 3.863453 3.669022 4.070909 3.620020 3.256163 31 H 9.508105 9.629545 10.051292 8.214024 8.480738 32 H 9.094421 8.868400 9.497654 7.879140 7.423992 33 H 9.329225 9.153523 9.614971 8.545268 8.219476 34 H 7.317875 7.653923 7.894434 6.201117 6.904181 35 H 7.031356 7.293237 7.662512 5.626373 6.208778 36 H 7.448798 7.378335 7.421694 7.733693 7.628359 37 H 3.195495 3.446677 3.195790 4.009848 4.374442 38 H 10.302585 9.864397 10.515279 9.449456 8.595549 39 O 4.484832 5.216459 5.374187 2.651849 4.440448 40 H 5.305743 6.063032 6.230042 3.364887 5.170139 41 H 5.065162 4.522234 5.314051 4.180069 2.866236 21 22 23 24 25 21 H 0.000000 22 H 4.282095 0.000000 23 H 2.471817 2.473452 0.000000 24 H 9.662291 8.229506 9.659740 0.000000 25 H 9.319327 8.039186 9.234422 1.752483 0.000000 26 C 9.467052 9.331025 10.184140 2.900388 3.413112 27 C 9.927291 9.367068 10.345432 2.167107 2.209431 28 H 5.704099 5.980243 5.532235 7.409791 6.114139 29 H 8.288298 7.838398 8.429923 3.870981 2.336870 30 H 4.642172 4.349514 4.947388 5.028804 4.763336 31 H 10.054686 10.255097 10.954420 3.903848 4.289893 32 H 9.794498 9.415166 10.453175 2.780134 3.822216 33 H 9.900275 9.600427 10.375068 3.043285 2.433208 34 H 7.789943 8.341862 8.734318 4.085053 3.843078 35 H 7.612645 8.036363 8.628689 4.061962 4.508734 36 H 7.759697 7.635966 7.712933 6.165932 4.571301 37 H 3.621117 4.008172 3.621295 6.956623 6.182706 38 H 10.986920 10.242620 11.339507 2.412835 2.708160 39 O 5.059228 6.181811 6.418843 7.276605 7.812311 40 H 5.825313 7.016990 7.274006 7.072795 7.690504 41 H 5.992004 5.160049 6.364051 6.476870 7.279646 26 27 28 29 30 26 C 0.000000 27 C 1.528867 0.000000 28 H 7.676204 7.288622 0.000000 29 H 4.112972 3.249740 4.277304 0.000000 30 H 5.242451 5.467173 4.269336 4.286016 0.000000 31 H 1.091047 2.186355 8.260114 4.703947 6.057148 32 H 1.093980 2.157349 8.423942 4.948910 5.552925 33 H 2.147255 1.093606 6.798994 2.669528 5.604056 34 H 2.172640 2.814588 5.985244 3.269194 4.001220 35 H 2.202014 3.418512 7.015306 4.624329 3.900646 36 H 6.427424 5.693016 2.471278 2.456369 4.928031 37 H 7.194524 7.190138 2.487198 4.946200 2.444871 38 H 2.187909 1.091048 8.241995 4.075861 6.479565 39 O 6.516981 7.554525 7.921317 7.748918 4.102506 40 H 5.997614 7.166940 8.263300 7.677014 4.451924 41 H 6.744466 7.486754 8.301481 7.836546 4.139675 31 32 33 34 35 31 H 0.000000 32 H 1.761424 0.000000 33 H 2.468223 3.049869 0.000000 34 H 2.461847 3.063458 2.657536 0.000000 35 H 2.658340 2.457193 3.788262 1.768572 0.000000 36 H 6.924134 7.296477 5.005037 5.061823 6.473065 37 H 7.894414 7.711638 7.019764 5.551661 5.965808 38 H 2.591618 2.484618 1.761433 3.834792 4.301109 39 O 7.025758 6.396420 7.960863 5.672600 4.411862 40 H 6.404083 5.850518 7.589339 5.269147 3.882524 41 H 7.536218 6.365787 8.122337 6.465238 5.136044 36 37 38 39 40 36 H 0.000000 37 H 4.286075 0.000000 38 H 6.502060 8.222460 0.000000 39 O 8.723418 5.724372 8.443859 0.000000 40 H 8.835244 6.227403 8.018812 0.961133 0.000000 41 H 8.997277 6.058301 8.234379 2.596444 3.108697 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3945400 0.1919442 0.1436085 Leave Link 202 at Wed Feb 28 07:14:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1793.1959776203 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028062244 Hartrees. Nuclear repulsion after empirical dispersion term = 1793.1931713958 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3447 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.73D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.72% GePol: Cavity surface area = 384.943 Ang**2 GePol: Cavity volume = 484.292 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145312716 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1793.1786401242 Hartrees. Leave Link 301 at Wed Feb 28 07:14:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40991 LenP2D= 88441. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.86D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 07:14:10 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:14:11 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000050 -0.000077 0.000063 Rot= 1.000000 -0.000001 0.000008 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18063626254 Leave Link 401 at Wed Feb 28 07:14:18 2018, MaxMem= 3087007744 cpu: 86.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35645427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 146. Iteration 1 A*A^-1 deviation from orthogonality is 8.75D-15 for 2385 2208. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3343. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-14 for 1622 1578. E= -1403.71640782143 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71640782143 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.03D-04 OVMax= 9.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1403.71643110164 Delta-E= -0.000023280208 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71643110164 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.106D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=4.31D-04 DE=-2.33D-05 OVMax= 3.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 1.09D+00 E= -1403.71643191970 Delta-E= -0.000000818053 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71643191970 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01 0.534D+00 0.527D+00 Coeff: -0.608D-01 0.534D+00 0.527D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.13D-04 DE=-8.18D-07 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 6.33D-01 E= -1403.71643241108 Delta-E= -0.000000491387 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71643241108 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 7.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02-0.394D-01 0.967D-01 0.947D+00 Coeff: -0.474D-02-0.394D-01 0.967D-01 0.947D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=4.45D-05 DE=-4.91D-07 OVMax= 3.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.11D+00 7.34D-01 1.05D+00 E= -1403.71643243317 Delta-E= -0.000000022093 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71643243317 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.399D-01 0.326D-02 0.298D+00 0.738D+00 Coeff: 0.152D-02-0.399D-01 0.326D-02 0.298D+00 0.738D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=4.58D-06 DE=-2.21D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 1.11D+00 7.46D-01 1.09D+00 9.66D-01 E= -1403.71643243473 Delta-E= -0.000000001552 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71643243473 IErMin= 6 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.157D-01-0.830D-02 0.470D-01 0.376D+00 0.599D+00 Coeff: 0.121D-02-0.157D-01-0.830D-02 0.470D-01 0.376D+00 0.599D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.84D-06 DE=-1.55D-09 OVMax= 5.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.11D+00 7.47D-01 1.10D+00 1.04D+00 CP: 8.88D-01 E= -1403.71643243517 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71643243517 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-04 0.186D-02-0.228D-02-0.307D-01-0.901D-02 0.129D+00 Coeff-Com: 0.911D+00 Coeff: 0.503D-04 0.186D-02-0.228D-02-0.307D-01-0.901D-02 0.129D+00 Coeff: 0.911D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=9.98D-07 DE=-4.47D-10 OVMax= 1.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.80D-09 CP: 1.00D+00 1.11D+00 7.48D-01 1.10D+00 1.07D+00 CP: 9.67D-01 1.10D+00 E= -1403.71643243514 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.71643243517 IErMin= 8 ErrMin= 5.73D-08 ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.199D-02-0.392D-03-0.169D-01-0.324D-01 0.115D-01 Coeff-Com: 0.396D+00 0.640D+00 Coeff: -0.683D-04 0.199D-02-0.392D-03-0.169D-01-0.324D-01 0.115D-01 Coeff: 0.396D+00 0.640D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=2.02D-07 DE= 3.32D-11 OVMax= 4.39D-07 Error on total polarization charges = 0.00988 SCF Done: E(RM062X) = -1403.71643244 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0034 KE= 1.398894404371D+03 PE=-6.887573850181D+03 EE= 2.291784373251D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 07:27:49 2018, MaxMem= 3087007744 cpu: 9661.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:27:49 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48775774D+02 Leave Link 801 at Wed Feb 28 07:27:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:27:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:27:50 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:27:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:27:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40991 LenP2D= 88441. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 07:28:10 2018, MaxMem= 3087007744 cpu: 235.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:28:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:32:03 2018, MaxMem= 3087007744 cpu: 2795.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21058533D+00-2.87538248D-01 1.84514799D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003191019 0.003149975 -0.000254545 2 6 0.000919295 0.000416220 -0.000066621 3 6 0.000663409 -0.000264219 -0.000016109 4 6 0.000785423 -0.000112173 -0.000119572 5 6 0.000538381 -0.000581509 -0.000037516 6 6 0.000621704 -0.000502811 -0.000140317 7 6 0.000579744 -0.000419954 -0.000039483 8 8 -0.003500122 -0.001327905 -0.003212920 9 14 -0.004858425 0.000458311 -0.000929469 10 1 -0.000193494 -0.000037833 -0.000165546 11 6 0.001002853 0.000682552 0.001214572 12 6 0.002067188 -0.000891778 0.001192036 13 6 -0.000478930 0.000228073 -0.000025224 14 6 -0.000122616 0.000103526 0.000121761 15 6 -0.000341674 0.000204102 -0.000000285 16 6 0.000147598 -0.000006566 0.000197082 17 6 0.000030677 0.000040201 0.000126227 18 6 0.000168032 -0.000011546 0.000183415 19 1 -0.000013398 0.000007010 0.000011600 20 1 -0.000048084 0.000024294 -0.000005745 21 1 0.000025719 -0.000006580 0.000020212 22 1 0.000010666 -0.000000579 0.000012234 23 1 0.000026785 -0.000005874 0.000018032 24 1 0.000316303 -0.000013232 0.000143086 25 1 0.000136549 -0.000191943 0.000161039 26 6 0.000442815 -0.000094185 0.000729082 27 6 0.001014685 -0.001081143 0.000556523 28 1 0.000039844 -0.000033113 -0.000002009 29 1 0.000051476 -0.000032676 0.000006410 30 1 0.000062255 -0.000000411 -0.000009907 31 1 -0.000033526 -0.000016585 0.000041560 32 1 0.000043560 0.000017447 0.000066420 33 1 0.000067267 -0.000123952 0.000013696 34 1 0.000142903 0.000108196 0.000165687 35 1 0.000027117 -0.000015473 0.000143162 36 1 0.000034608 -0.000068849 -0.000005785 37 1 0.000039990 -0.000055871 -0.000015983 38 1 0.000070519 -0.000101443 0.000028421 39 8 -0.002853772 -0.000326611 -0.000815498 40 1 -0.000646685 0.000852194 0.000699127 41 1 -0.000177657 0.000032711 0.000011152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858425 RMS 0.000890197 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:32:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 300 Point Number: 35 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.943607 -0.169521 -1.235545 2 6 1.836754 -0.409423 0.578025 3 6 2.891091 -0.821626 1.390575 4 6 0.616678 -0.093720 1.179487 5 6 2.729310 -0.905081 2.767114 6 6 0.447789 -0.189074 2.553175 7 6 1.508794 -0.590142 3.351531 8 8 -0.858568 0.048241 -1.836059 9 14 -2.361658 0.597635 -1.571017 10 1 -0.031242 0.556979 -1.811525 11 6 1.822909 -1.876345 -1.974645 12 6 3.734325 0.015014 -1.678435 13 6 -2.719229 1.051215 0.195721 14 6 -3.361657 0.161500 1.059661 15 6 -2.331670 2.297435 0.694168 16 6 -3.614964 0.509713 2.379875 17 6 -2.573316 2.647217 2.015152 18 6 -3.220455 1.752525 2.857771 19 1 -3.675651 -0.807267 0.688891 20 1 -1.836429 3.011252 0.042523 21 1 -4.122345 -0.186386 3.036110 22 1 -2.265100 3.616740 2.385556 23 1 -3.419679 2.025583 3.886601 24 1 3.779913 0.799512 -2.435835 25 1 4.337463 0.352130 -0.835777 26 6 2.980085 -1.936012 -2.973828 27 6 4.190558 -1.321880 -2.270244 28 1 1.390093 -0.654173 4.425693 29 1 3.850620 -1.071897 0.951985 30 1 -0.212140 0.238978 0.570521 31 1 3.173003 -2.957950 -3.303688 32 1 2.734061 -1.345885 -3.861531 33 1 4.508105 -1.991770 -1.466264 34 1 1.943083 -2.632222 -1.196110 35 1 0.846072 -2.009778 -2.435859 36 1 3.560580 -1.217188 3.386840 37 1 -0.510203 0.064364 2.990865 38 1 5.038520 -1.195094 -2.944983 39 8 -3.328651 -0.672962 -1.936724 40 1 -2.970390 -1.308019 -2.562926 41 1 -2.622609 1.777969 -2.422481 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11633 NET REACTION COORDINATE UP TO THIS POINT = 4.06796 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. Point Number 36 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:32:03 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.946207 -0.166951 -1.235739 2 6 0 1.838727 -0.408493 0.577888 3 6 0 2.892536 -0.822132 1.390516 4 6 0 0.618369 -0.093890 1.179231 5 6 0 2.730480 -0.906324 2.766999 6 6 0 0.449124 -0.190137 2.552863 7 6 0 1.510034 -0.591094 3.351404 8 8 0 -0.864116 0.046162 -1.841148 9 14 0 -2.366099 0.598022 -1.571889 10 1 0 -0.037127 0.554908 -1.815488 11 6 0 1.824982 -1.874949 -1.972081 12 6 0 3.738717 0.013183 -1.675915 13 6 0 -2.720230 1.051672 0.195669 14 6 0 -3.361928 0.161714 1.059929 15 6 0 -2.332414 2.297848 0.694162 16 6 0 -3.614633 0.509688 2.380311 17 6 0 -2.573259 2.647291 2.015410 18 6 0 -3.220064 1.752485 2.858177 19 1 0 -3.676073 -0.807028 0.689216 20 1 0 -1.837774 3.011920 0.042354 21 1 0 -4.121616 -0.186576 3.036678 22 1 0 -2.264824 3.616726 2.385862 23 1 0 -3.418881 2.025407 3.887121 24 1 0 3.788526 0.799003 -2.431743 25 1 0 4.341253 0.346887 -0.831388 26 6 0 2.981037 -1.936187 -2.972277 27 6 0 4.192710 -1.324139 -2.269030 28 1 0 1.391194 -0.655204 4.425546 29 1 0 3.852074 -1.072735 0.952136 30 1 0 -0.210426 0.239124 0.570254 31 1 0 3.172138 -2.958347 -3.302556 32 1 0 2.735282 -1.345390 -3.859623 33 1 0 4.509933 -1.995142 -1.465841 34 1 0 1.946950 -2.629052 -1.191987 35 1 0 0.847542 -2.010191 -2.431665 36 1 0 3.561556 -1.219096 3.386665 37 1 0 -0.509052 0.062821 2.990414 38 1 0 5.040471 -1.197913 -2.944130 39 8 0 -3.334011 -0.672020 -1.937257 40 1 0 -2.976031 -1.307927 -2.558645 41 1 0 -2.627557 1.778928 -2.422269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832795 0.000000 3 C 2.867406 1.393548 0.000000 4 C 2.756914 1.396374 2.397251 0.000000 5 C 4.145318 2.415630 1.388544 2.764430 0.000000 6 C 4.073733 2.424707 2.778620 1.387361 2.400702 7 C 4.627313 2.798888 2.410346 2.400128 1.389384 8 O 2.882682 3.655654 5.030907 3.367502 5.921433 9 Si 4.392513 4.828579 6.200478 4.117579 6.860330 10 H 2.188791 3.189861 4.556054 3.133522 5.549238 11 C 1.863908 2.941603 3.681733 3.815607 4.921082 12 C 1.854533 2.977818 3.288886 4.230826 4.647743 13 C 5.030866 4.802318 6.036717 3.664144 6.336855 14 C 5.792617 5.253980 6.339996 3.990279 6.416559 15 C 5.301543 4.973551 6.125299 3.829206 6.340053 16 C 6.667579 5.816435 6.715407 4.441307 6.512687 17 C 6.238229 5.556069 6.504022 4.289494 6.428275 18 C 6.865474 5.954905 6.793125 4.578375 6.518171 19 H 5.977055 5.530302 6.605958 4.380744 6.735798 20 H 5.104631 5.050017 6.236451 4.119609 6.606457 21 H 7.421079 6.451401 7.232710 5.091773 6.895070 22 H 6.720490 6.025801 6.876956 4.851538 6.749542 23 H 7.735264 6.672131 7.360400 5.303157 6.903939 24 H 2.399507 3.783866 4.247416 4.887360 5.572658 25 H 2.482695 2.969730 2.898663 4.254026 4.136848 26 C 2.686379 4.030185 4.503656 5.119695 5.836324 27 C 2.730119 3.805863 3.915960 5.116633 5.260634 28 H 5.709342 3.881447 3.390177 3.383917 2.146516 29 H 3.039665 2.152869 1.084293 3.386230 2.139951 30 H 2.842108 2.149067 3.380453 1.081042 3.845344 31 H 3.683277 4.830899 5.163964 5.900277 6.422255 32 H 2.982637 4.623104 5.278493 5.606926 6.641153 33 H 3.157201 3.718821 3.485786 5.074981 4.718994 34 H 2.462489 2.841664 3.290656 3.716833 4.388084 35 H 2.456590 3.550393 4.494725 4.094301 5.638269 36 H 5.008291 3.393294 2.142377 3.847233 1.082820 37 H 4.893001 3.399189 3.861815 2.139163 3.388765 38 H 3.681841 4.824828 4.852216 6.146215 6.167501 39 O 5.350507 5.757830 7.061621 5.066363 7.678735 40 H 5.223059 5.816246 7.090272 5.325910 7.815884 41 H 5.110148 5.808049 7.195434 5.197526 7.927650 6 7 8 9 10 6 C 0.000000 7 C 1.387071 0.000000 8 O 4.592142 5.745022 0.000000 9 Si 5.055715 6.377870 1.622654 0.000000 10 H 4.458029 5.513964 0.971284 2.342075 0.000000 11 C 5.020628 5.485159 3.307425 4.882715 3.065318 12 C 5.361466 5.532279 4.605915 6.133648 3.817059 13 C 4.140442 5.527430 2.933400 1.858889 3.389775 14 C 4.108133 5.436321 3.829970 2.847544 4.413267 15 C 4.169147 5.492843 3.695103 2.832936 3.821587 16 C 4.127184 5.330756 5.059736 4.145664 5.514103 17 C 4.180269 5.380083 4.955813 4.136560 5.048348 18 C 4.162923 5.301835 5.526815 4.656987 5.780002 19 H 4.568477 5.833488 3.877858 2.966951 4.622808 20 H 4.667518 5.927844 3.645725 2.951578 3.568027 21 H 4.596275 5.654924 5.870150 4.993628 6.385638 22 H 4.678205 5.734769 5.707760 4.978616 5.655855 23 H 4.652992 5.606003 6.577029 5.739910 6.791052 24 H 6.080815 6.369355 4.750016 6.217649 3.882650 25 H 5.185578 5.137252 5.310924 6.752776 4.492431 26 C 6.323484 6.630389 4.471505 6.080721 4.080812 27 C 6.208950 6.270836 5.256643 6.870131 4.650596 28 H 2.147260 1.082597 6.696999 7.187285 6.515749 29 H 3.862820 3.387272 5.594355 6.915765 5.043297 30 H 2.133075 3.374024 2.505875 3.060150 2.412783 31 H 7.025933 7.255457 5.239669 6.805516 4.985350 32 H 6.905150 7.353169 4.355033 5.919009 3.933938 33 H 5.991510 5.846075 5.760918 7.349529 5.225013 34 H 4.713353 4.998657 3.934497 5.400067 3.803014 35 H 5.321358 5.991378 2.739903 4.227231 2.782454 36 H 3.382487 2.145780 6.965449 7.938909 6.569627 37 H 1.083300 2.152818 4.844620 4.954763 4.854025 38 H 7.232774 7.243339 6.134202 7.743753 5.488917 39 O 5.891137 7.172256 2.573986 1.638094 3.519890 40 H 6.253692 7.454348 2.609319 2.231222 3.558033 41 H 6.172124 7.488121 2.539666 1.478527 2.928606 11 12 13 14 15 11 C 0.000000 12 C 2.704652 0.000000 13 C 5.824363 6.804357 0.000000 14 C 6.343904 7.610916 1.396692 0.000000 15 C 6.465681 6.906199 1.397086 2.399323 0.000000 16 C 7.363371 8.412565 2.422058 1.388652 2.772129 17 C 7.462926 7.772093 2.424677 2.777235 1.387737 18 C 7.870334 8.485740 2.798200 2.405072 2.401729 19 H 6.203593 7.825963 2.147555 1.083778 3.383149 20 H 6.430803 6.560649 2.155181 3.388537 1.086012 21 H 7.956148 9.166966 3.401246 2.146152 3.854995 22 H 8.116445 8.094816 3.403504 3.859902 2.146125 23 H 8.777308 9.285882 3.881120 3.386681 3.383729 24 H 3.349151 1.091453 7.023607 7.982913 7.034468 25 H 3.545329 1.089786 7.170503 7.934126 7.118384 26 C 1.529903 2.460626 7.174094 7.803401 7.720271 27 C 2.449022 1.531773 7.714141 8.388223 8.029729 28 H 6.527296 6.571562 6.140774 5.881062 6.042268 29 H 3.647423 2.845825 6.948419 7.319651 7.048068 30 H 3.882739 4.548851 2.664520 3.190257 2.959144 31 H 2.181454 3.434672 7.939637 8.453406 8.596594 32 H 2.161456 2.760649 7.207906 7.978052 7.726039 33 H 2.734902 2.161545 8.019910 8.543871 8.361405 34 H 1.091830 3.228935 6.103760 6.406534 6.793000 35 H 1.088529 3.608891 5.385805 5.884559 6.200171 36 H 5.671155 5.213407 7.402681 7.433368 7.372743 37 H 5.816273 6.310359 3.698342 3.446077 3.686837 38 H 3.426752 2.183962 8.668763 9.406454 8.934033 39 O 5.297495 7.110645 2.810198 3.111112 4.092392 40 H 4.869835 6.900173 3.635848 3.924646 4.898634 41 H 5.777421 6.648634 2.718655 3.909013 3.173094 16 17 18 19 20 16 C 0.000000 17 C 2.405610 0.000000 18 C 1.388735 1.388989 0.000000 19 H 2.144136 3.860998 3.385770 0.000000 20 H 3.858036 2.137017 3.380201 4.287440 0.000000 21 H 1.082881 3.386916 2.145837 2.468612 4.940879 22 H 3.387580 1.082668 2.147314 4.943665 2.457679 23 H 2.146205 2.145954 1.082932 4.279653 4.272627 24 H 8.834384 7.979076 8.832481 8.248635 6.532489 25 H 8.581238 7.823464 8.530071 8.241437 6.785735 26 C 8.839421 8.759880 9.276537 7.681058 7.536093 27 C 9.270055 8.939073 9.523817 8.422374 7.778859 28 H 5.531570 5.694920 5.432983 6.297651 6.564024 29 H 7.765015 7.500269 7.850476 7.537422 7.063036 30 H 3.864989 3.670248 4.072195 3.622057 3.258119 31 H 9.506972 9.628786 10.050214 8.213429 8.481258 32 H 9.093927 8.867813 9.496936 7.879546 7.424581 33 H 9.331433 9.156577 9.617416 8.547900 8.224275 34 H 7.317391 7.652416 7.893017 6.202990 6.904223 35 H 7.029646 7.291810 7.660651 5.625887 6.209130 36 H 7.449774 7.380057 7.422934 7.734941 7.631426 37 H 3.196334 3.448343 3.197191 4.010258 4.376499 38 H 10.304194 9.866687 10.517036 9.451568 8.599537 39 O 4.485151 5.217293 5.374699 2.652093 4.441734 40 H 5.301399 6.060360 6.226366 3.359995 5.169324 41 H 5.064589 4.522167 5.313649 4.179461 2.866774 21 22 23 24 25 21 H 0.000000 22 H 4.282095 0.000000 23 H 2.471833 2.473444 0.000000 24 H 9.666713 8.233586 9.663273 0.000000 25 H 9.320229 8.042562 9.235878 1.752442 0.000000 26 C 9.466591 9.330784 10.183541 2.902667 3.412626 27 C 9.928374 9.369093 10.346689 2.167388 2.209345 28 H 5.704352 5.981318 5.532847 7.408397 6.110843 29 H 8.289168 7.839837 8.430860 3.867567 2.331433 30 H 4.643476 4.350307 4.948393 5.031607 4.763821 31 H 10.053231 10.254279 10.953118 3.905884 4.289297 32 H 9.793817 9.414336 10.452178 2.783268 3.822715 33 H 9.901880 9.603437 10.377143 3.043130 2.432300 34 H 7.789402 8.339651 8.732323 4.084110 3.836525 35 H 7.610577 8.034773 8.626440 4.067058 4.508072 36 H 7.760136 7.637636 7.713868 6.162638 4.566421 37 H 3.621458 4.009795 3.622559 6.957797 6.181612 38 H 10.988025 10.244847 11.340918 2.411966 2.709057 39 O 5.059250 6.182706 6.419244 7.289647 7.821176 40 H 5.820433 7.014711 7.270154 7.086219 7.698342 41 H 5.991287 5.160154 6.363595 6.490491 7.290127 26 27 28 29 30 26 C 0.000000 27 C 1.528827 0.000000 28 H 7.674393 7.287889 0.000000 29 H 4.111602 3.248869 4.277247 0.000000 30 H 5.240891 5.467443 4.269459 4.286106 0.000000 31 H 1.091062 2.186408 8.258317 4.703217 6.055099 32 H 1.093992 2.157437 8.421814 4.947179 5.550828 33 H 2.147172 1.093612 6.799295 2.670248 5.605302 34 H 2.172286 2.811807 5.980102 3.263262 3.998274 35 H 2.202166 3.418664 7.010912 4.621270 3.897465 36 H 6.425524 5.691773 2.471380 2.456167 4.928125 37 H 7.192387 7.189713 2.487187 4.946057 2.444879 38 H 2.187947 1.091051 8.241595 4.075395 6.479806 39 O 6.522975 7.562199 7.925472 7.755577 4.107868 40 H 6.004370 7.174608 8.263028 7.681401 4.453308 41 H 6.749882 7.494568 8.304693 7.842461 4.143514 31 32 33 34 35 31 H 0.000000 32 H 1.761476 0.000000 33 H 2.467992 3.049878 0.000000 34 H 2.462523 3.063582 2.654377 0.000000 35 H 2.657291 2.458574 3.787631 1.768753 0.000000 36 H 6.922595 7.294338 5.004846 5.055589 6.468745 37 H 7.891774 7.709200 7.020230 5.547126 5.961264 38 H 2.591962 2.484708 1.761359 3.832497 4.301519 39 O 7.030029 6.401970 7.968710 5.681016 4.418204 40 H 6.409155 5.857733 7.596456 5.277203 3.889603 41 H 7.540102 6.370823 8.130321 6.470702 5.141384 36 37 38 39 40 36 H 0.000000 37 H 4.286044 0.000000 38 H 6.501277 8.222255 0.000000 39 O 8.728819 5.727331 8.451172 0.000000 40 H 8.837118 6.225512 8.026519 0.958463 0.000000 41 H 9.002054 6.060546 8.242122 2.596432 3.109455 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3942613 0.1917816 0.1434860 Leave Link 202 at Wed Feb 28 07:32:04 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1792.6992392067 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028050572 Hartrees. Nuclear repulsion after empirical dispersion term = 1792.6964341495 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3448 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 385.106 Ang**2 GePol: Cavity volume = 484.490 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145289169 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1792.6819052325 Hartrees. Leave Link 301 at Wed Feb 28 07:32:04 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40986 LenP2D= 88421. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.86D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 07:32:07 2018, MaxMem= 3087007744 cpu: 30.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:32:07 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 -0.000099 0.000129 Rot= 1.000000 0.000008 0.000002 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18087101671 Leave Link 401 at Wed Feb 28 07:32:15 2018, MaxMem= 3087007744 cpu: 86.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35666112. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2070 942. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-14 for 1621 1577. E= -1403.71668017431 DIIS: error= 9.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71668017431 IErMin= 1 ErrMin= 9.50D-05 ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=5.32D-04 OVMax= 9.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.71669922301 Delta-E= -0.000019048698 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71669922301 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.103D+01 Coeff: -0.286D-01 0.103D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.13D-04 DE=-1.90D-05 OVMax= 2.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.04D+00 E= -1403.71669987421 Delta-E= -0.000000651197 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71669987421 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.517D+00 0.536D+00 Coeff: -0.534D-01 0.517D+00 0.536D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.32D-04 DE=-6.51D-07 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.19D-07 CP: 1.00D+00 1.08D+00 6.09D-01 E= -1403.71670033949 Delta-E= -0.000000465284 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71670033949 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-02-0.217D-01 0.103D+00 0.925D+00 Coeff: -0.714D-02-0.217D-01 0.103D+00 0.925D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.40D-05 DE=-4.65D-07 OVMax= 3.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.08D+00 6.98D-01 1.06D+00 E= -1403.71670035822 Delta-E= -0.000000018732 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71670035822 IErMin= 5 ErrMin= 9.01D-07 ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03-0.350D-01 0.422D-04 0.260D+00 0.774D+00 Coeff: 0.881D-03-0.350D-01 0.422D-04 0.260D+00 0.774D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.57D-08 MaxDP=3.83D-06 DE=-1.87D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.81D-08 CP: 1.00D+00 1.08D+00 7.04D-01 1.11D+00 9.73D-01 E= -1403.71670035951 Delta-E= -0.000000001286 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71670035951 IErMin= 6 ErrMin= 7.53D-07 ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.155D-01-0.861D-02 0.492D-01 0.395D+00 0.579D+00 Coeff: 0.102D-02-0.155D-01-0.861D-02 0.492D-01 0.395D+00 0.579D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.99D-06 DE=-1.29D-09 OVMax= 5.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.08D+00 7.06D-01 1.12D+00 1.04D+00 CP: 9.30D-01 E= -1403.71670035969 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71670035969 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.520D-04-0.265D-02-0.212D-01 0.158D-01 0.167D+00 Coeff-Com: 0.841D+00 Coeff: 0.196D-03-0.520D-04-0.265D-02-0.212D-01 0.158D-01 0.167D+00 Coeff: 0.841D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=6.47D-07 DE=-1.79D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 1.08D+00 7.07D-01 1.13D+00 1.07D+00 CP: 1.02D+00 1.02D+00 E= -1403.71670035974 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71670035974 IErMin= 8 ErrMin= 5.70D-08 ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.168D-02-0.133D-03-0.139D-01-0.359D-01 0.687D-02 Coeff-Com: 0.330D+00 0.711D+00 Coeff: -0.357D-04 0.168D-02-0.133D-03-0.139D-01-0.359D-01 0.687D-02 Coeff: 0.330D+00 0.711D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=2.60D-07 DE=-5.32D-11 OVMax= 4.89D-07 Error on total polarization charges = 0.00988 SCF Done: E(RM062X) = -1403.71670036 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0034 KE= 1.398894235711D+03 PE=-6.886570816863D+03 EE= 2.291277975560D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 07:45:39 2018, MaxMem= 3087007744 cpu: 9596.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:45:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48416497D+02 Leave Link 801 at Wed Feb 28 07:45:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:45:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:45:40 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:45:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:45:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40986 LenP2D= 88421. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 07:46:00 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:46:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:49:54 2018, MaxMem= 3087007744 cpu: 2801.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20867266D+00-2.85396294D-01 1.90893936D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003132967 0.002888605 -0.000146934 2 6 0.000892041 0.000443087 -0.000054257 3 6 0.000663332 -0.000212302 -0.000036888 4 6 0.000764381 -0.000046409 -0.000118183 5 6 0.000533739 -0.000572786 -0.000063604 6 6 0.000607237 -0.000477864 -0.000146631 7 6 0.000556323 -0.000459549 -0.000075818 8 8 -0.003276924 -0.001204129 -0.003052560 9 14 -0.004682711 0.000312462 -0.000952547 10 1 -0.000139930 -0.000030005 -0.000148622 11 6 0.000912927 0.000606999 0.001164244 12 6 0.001993443 -0.000798786 0.001154311 13 6 -0.000461384 0.000187161 -0.000050945 14 6 -0.000132337 0.000096364 0.000119962 15 6 -0.000344056 0.000181312 -0.000019095 16 6 0.000153109 -0.000005516 0.000200153 17 6 0.000024064 0.000033229 0.000099755 18 6 0.000189924 -0.000017084 0.000182081 19 1 -0.000016403 0.000010466 0.000008898 20 1 -0.000047072 0.000020214 -0.000007418 21 1 0.000024600 -0.000005202 0.000019366 22 1 0.000008431 -0.000000105 0.000007722 23 1 0.000029489 -0.000005517 0.000017771 24 1 0.000272559 -0.000049383 0.000164082 25 1 0.000099621 -0.000176514 0.000118352 26 6 0.000436263 -0.000094751 0.000722160 27 6 0.000969860 -0.001027306 0.000580521 28 1 0.000034845 -0.000041849 -0.000006663 29 1 0.000047364 -0.000023098 0.000002428 30 1 0.000058378 0.000008083 -0.000015770 31 1 -0.000028273 -0.000008932 0.000043374 32 1 0.000042748 0.000014171 0.000063564 33 1 0.000054233 -0.000105149 0.000016599 34 1 0.000109699 0.000122660 0.000113652 35 1 0.000065690 0.000005721 0.000148101 36 1 0.000031146 -0.000066260 -0.000009550 37 1 0.000036150 -0.000050846 -0.000014975 38 1 0.000061514 -0.000091938 0.000035631 39 8 -0.003867497 0.001594320 0.001039657 40 1 0.000364344 -0.000992638 -0.001105118 41 1 -0.000173836 0.000039066 0.000003192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682711 RMS 0.000901163 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:49:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 300 Point Number: 36 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.946207 -0.166951 -1.235739 2 6 1.838727 -0.408493 0.577888 3 6 2.892536 -0.822132 1.390516 4 6 0.618369 -0.093890 1.179231 5 6 2.730480 -0.906324 2.766999 6 6 0.449124 -0.190137 2.552863 7 6 1.510034 -0.591094 3.351404 8 8 -0.864116 0.046162 -1.841148 9 14 -2.366099 0.598022 -1.571889 10 1 -0.037127 0.554908 -1.815488 11 6 1.824982 -1.874949 -1.972081 12 6 3.738717 0.013183 -1.675915 13 6 -2.720230 1.051672 0.195669 14 6 -3.361928 0.161714 1.059929 15 6 -2.332414 2.297848 0.694162 16 6 -3.614633 0.509688 2.380311 17 6 -2.573259 2.647291 2.015410 18 6 -3.220064 1.752485 2.858177 19 1 -3.676073 -0.807028 0.689216 20 1 -1.837774 3.011920 0.042354 21 1 -4.121616 -0.186576 3.036678 22 1 -2.264824 3.616726 2.385862 23 1 -3.418881 2.025407 3.887121 24 1 3.788526 0.799003 -2.431743 25 1 4.341253 0.346887 -0.831388 26 6 2.981037 -1.936187 -2.972277 27 6 4.192710 -1.324139 -2.269030 28 1 1.391194 -0.655204 4.425546 29 1 3.852074 -1.072735 0.952136 30 1 -0.210426 0.239124 0.570254 31 1 3.172138 -2.958347 -3.302556 32 1 2.735282 -1.345390 -3.859623 33 1 4.509933 -1.995142 -1.465841 34 1 1.946950 -2.629052 -1.191987 35 1 0.847542 -2.010191 -2.431665 36 1 3.561556 -1.219096 3.386665 37 1 -0.509052 0.062821 2.990414 38 1 5.040471 -1.197913 -2.944130 39 8 -3.334011 -0.672020 -1.937257 40 1 -2.976031 -1.307927 -2.558645 41 1 -2.627557 1.778928 -2.422269 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11622 NET REACTION COORDINATE UP TO THIS POINT = 4.18418 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. Point Number 37 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:49:54 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.948867 -0.164526 -1.235844 2 6 0 1.840695 -0.407448 0.577763 3 6 0 2.894012 -0.822532 1.390394 4 6 0 0.620050 -0.093909 1.178935 5 6 0 2.731663 -0.907597 2.766799 6 6 0 0.450451 -0.191172 2.552498 7 6 0 1.511249 -0.592168 3.351171 8 8 0 -0.869326 0.044355 -1.846194 9 14 0 -2.370443 0.598267 -1.572830 10 1 0 -0.042379 0.552835 -1.819678 11 6 0 1.826969 -1.873539 -1.969585 12 6 0 3.743031 0.011395 -1.673375 13 6 0 -2.721287 1.052057 0.195517 14 6 0 -3.362260 0.161921 1.060168 15 6 0 -2.333219 2.298221 0.694059 16 6 0 -3.614301 0.509680 2.380735 17 6 0 -2.573232 2.647358 2.015577 18 6 0 -3.219629 1.752446 2.858560 19 1 0 -3.676608 -0.806775 0.689523 20 1 0 -1.839242 3.012559 0.042062 21 1 0 -4.120849 -0.186748 3.037262 22 1 0 -2.264582 3.616725 2.386028 23 1 0 -3.417919 2.025224 3.887649 24 1 0 3.796834 0.798290 -2.427615 25 1 0 4.344913 0.341852 -0.827153 26 6 0 2.982013 -1.936373 -2.970659 27 6 0 4.194835 -1.326358 -2.267692 28 1 0 1.392235 -0.656622 4.425266 29 1 0 3.853560 -1.073377 0.952170 30 1 0 -0.208625 0.239468 0.569833 31 1 0 3.171351 -2.958749 -3.301254 32 1 0 2.736627 -1.344932 -3.857671 33 1 0 4.511624 -1.998418 -1.465208 34 1 0 1.950240 -2.625925 -1.188143 35 1 0 0.849062 -2.009963 -2.427566 36 1 0 3.562524 -1.221178 3.386360 37 1 0 -0.507909 0.061236 2.989934 38 1 0 5.042486 -1.200771 -2.943030 39 8 0 -3.339591 -0.671231 -1.936617 40 1 0 -2.983835 -1.304371 -2.566911 41 1 0 -2.632539 1.779818 -2.422260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832999 0.000000 3 C 2.867646 1.393606 0.000000 4 C 2.757154 1.396312 2.397187 0.000000 5 C 4.145609 2.415750 1.388554 2.764473 0.000000 6 C 4.074002 2.424692 2.778505 1.387408 2.400649 7 C 4.627644 2.799008 2.410341 2.400230 1.389387 8 O 2.891085 3.663866 5.038820 3.374724 5.929000 9 Si 4.399074 4.834273 6.205952 4.122422 6.865238 10 H 2.195570 3.196222 4.562739 3.138275 5.555533 11 C 1.863856 2.939149 3.678676 3.812730 4.917809 12 C 1.855103 2.976900 3.286784 4.230812 4.645703 13 C 5.033806 4.804992 6.039320 3.666726 6.339274 14 C 5.795369 5.256200 6.341855 3.992286 6.418127 15 C 5.303387 4.975513 6.127636 3.831343 6.342440 16 C 6.669560 5.817973 6.716673 4.442789 6.513753 17 C 6.239216 5.557149 6.505517 4.290870 6.429926 18 C 6.866752 5.956011 6.794309 4.579663 6.519366 19 H 5.980426 5.532865 6.607913 4.382805 6.737298 20 H 5.106534 5.052263 6.239360 4.121983 6.609462 21 H 7.423030 6.452740 7.233579 5.092948 6.895629 22 H 6.720787 6.026366 6.878182 4.852524 6.751070 23 H 7.736121 6.672800 7.361145 5.304060 6.904716 24 H 2.400482 3.783197 4.244920 4.888269 5.570150 25 H 2.482838 2.967549 2.894550 4.253102 4.132818 26 C 2.686338 4.028835 4.501907 5.117877 5.834336 27 C 2.731105 3.805652 3.915045 5.116371 5.259499 28 H 5.709655 3.881557 3.390178 3.384019 2.146525 29 H 3.039946 2.152967 1.084296 3.386202 2.139863 30 H 2.842262 2.149018 3.380461 1.081133 3.845479 31 H 3.683485 4.829757 5.162548 5.898180 6.420422 32 H 2.981258 4.621109 5.276349 5.604672 6.638892 33 H 3.159666 3.720051 3.486236 5.075726 4.718902 34 H 2.461861 2.837616 3.285085 3.712623 4.382333 35 H 2.456707 3.547308 4.490950 4.090300 5.633899 36 H 5.008510 3.393386 2.142360 3.847286 1.082829 37 H 4.893252 3.399143 3.861688 2.139177 3.388695 38 H 3.682223 4.824605 4.851553 6.146029 6.166685 39 O 5.358695 5.764291 7.067509 5.071362 7.683626 40 H 5.234743 5.828340 7.102219 5.337094 7.827695 41 H 5.116379 5.813269 7.200786 5.201807 7.932414 6 7 8 9 10 6 C 0.000000 7 C 1.387072 0.000000 8 O 4.598454 5.751948 0.000000 9 Si 5.059544 6.382041 1.623237 0.000000 10 H 4.462326 5.519282 0.971131 2.341555 0.000000 11 C 5.017409 5.481973 3.311125 4.887280 3.066630 12 C 5.360981 5.530931 4.615711 6.142401 3.826734 13 C 4.142572 5.529556 2.934928 1.859050 3.389215 14 C 4.109561 5.437687 3.830859 2.847240 4.412248 15 C 4.171294 5.494955 3.698078 2.833728 3.822721 16 C 4.128305 5.331705 5.061456 4.145564 5.513978 17 C 4.181889 5.381573 4.959052 4.137216 5.049894 18 C 4.164231 5.302932 5.529576 4.657302 5.780995 19 H 4.569712 5.834748 3.877514 2.966218 4.620850 20 H 4.669997 5.930434 3.649176 2.952771 3.570019 21 H 4.596934 5.655390 5.871452 4.993307 6.385199 22 H 4.679658 5.736130 5.711416 4.979442 5.658054 23 H 4.653958 5.606714 6.579979 5.740230 6.792333 24 H 6.081023 6.368016 4.762302 6.229444 3.894791 25 H 5.183916 5.134241 5.321206 6.761493 4.503104 26 C 6.321376 6.628390 4.474429 6.084990 4.082628 27 C 6.208324 6.269951 5.263292 6.876764 4.656829 28 H 2.147292 1.082589 6.703525 7.190942 6.520754 29 H 3.862704 3.387210 5.602305 6.921577 5.050351 30 H 2.133258 3.374229 2.512327 3.064833 2.415699 31 H 7.023474 7.253371 5.240506 6.808178 4.985413 32 H 6.902755 7.350891 4.356496 5.922726 3.934185 33 H 5.991763 5.846135 5.768249 7.356439 5.231967 34 H 4.708480 4.993421 3.938703 5.404785 3.804455 35 H 5.316759 5.986855 2.740634 4.230680 2.780670 36 H 3.382489 2.145838 6.972983 7.943805 6.576114 37 H 1.083288 2.152772 4.849643 4.957444 4.857032 38 H 7.232351 7.242720 6.140269 7.750193 5.494807 39 O 5.894661 7.176182 2.573412 1.638052 3.519037 40 H 6.264335 7.465702 2.609530 2.232595 3.558052 41 H 6.175585 7.491982 2.540197 1.478610 2.928741 11 12 13 14 15 11 C 0.000000 12 C 2.704073 0.000000 13 C 5.825238 6.809048 0.000000 14 C 6.344335 7.614465 1.396714 0.000000 15 C 6.465736 6.910509 1.397164 2.399320 0.000000 16 C 7.362908 8.415131 2.422153 1.388653 2.772170 17 C 7.462023 7.775079 2.424773 2.777187 1.387773 18 C 7.869365 8.488129 2.798337 2.405063 2.401803 19 H 6.204691 7.829670 2.147541 1.083773 3.383151 20 H 6.431312 6.565933 2.155255 3.388548 1.085998 21 H 7.955521 9.168968 3.401312 2.146143 3.855034 22 H 8.115118 8.097442 3.403593 3.859854 2.146141 23 H 8.775898 9.287610 3.881262 3.386686 3.383802 24 H 3.350945 1.091318 7.030727 7.988881 7.040752 25 H 3.543043 1.089750 7.175056 7.936931 7.123125 26 C 1.529779 2.460872 7.175166 7.803858 7.720986 27 C 2.448482 1.531967 7.717317 8.390429 8.032747 28 H 6.524109 6.570077 6.142591 5.882102 6.044172 29 H 3.644720 2.842962 6.951158 7.321590 7.050569 30 H 3.880346 4.549680 2.667186 3.192468 2.961046 31 H 2.181373 3.434904 7.939593 8.452730 8.596426 32 H 2.161428 2.761091 7.208517 7.978231 7.726199 33 H 2.734477 2.161809 8.023615 8.546498 8.365131 34 H 1.091756 3.225679 6.104525 6.407000 6.792490 35 H 1.088420 3.609674 5.385529 5.883587 6.199347 36 H 5.667792 5.210829 7.405090 7.434835 7.375259 37 H 5.813074 6.310263 3.699937 3.446949 3.688753 38 H 3.426334 2.184022 8.671901 9.408628 8.937135 39 O 5.304711 7.120309 2.810340 3.110526 4.092784 40 H 4.881043 6.912335 3.640424 3.930511 4.902641 41 H 5.782658 6.658531 2.718504 3.908629 3.173291 16 17 18 19 20 16 C 0.000000 17 C 2.405583 0.000000 18 C 1.388723 1.388998 0.000000 19 H 2.144092 3.860944 3.385730 0.000000 20 H 3.858060 2.137025 3.380239 4.287474 0.000000 21 H 1.082880 3.386903 2.145834 2.468534 4.940902 22 H 3.387551 1.082669 2.147309 4.943612 2.457662 23 H 2.146213 2.145973 1.082936 4.279620 4.272656 24 H 8.839030 7.983656 8.836562 8.255006 6.539698 25 H 8.582994 7.826698 8.532090 8.244055 6.792053 26 C 8.839227 8.759788 9.276181 7.681807 7.537434 27 C 9.271542 8.941115 9.525323 8.424648 7.782753 28 H 5.532249 5.696299 5.433919 6.298532 6.566416 29 H 7.766325 7.501891 7.851727 7.539463 7.066199 30 H 3.866653 3.671440 4.073514 3.624343 3.259983 31 H 9.505791 9.627947 10.049044 8.212906 8.481764 32 H 9.093491 8.867245 9.496236 7.880113 7.425243 33 H 9.333407 9.159382 9.619575 8.550440 8.228928 34 H 7.316626 7.650695 7.891356 6.204544 6.904063 35 H 7.027799 7.290011 7.658531 5.625442 6.209007 36 H 7.450769 7.381878 7.424191 7.736258 7.634654 37 H 3.197170 3.450067 3.198575 4.010734 4.378665 38 H 10.305730 9.868893 10.518673 9.453744 8.603552 39 O 4.484366 5.217295 5.374228 2.651143 4.442581 40 H 5.307303 6.064977 6.231811 3.366288 5.172303 41 H 5.064175 4.522227 5.313425 4.178963 2.867378 21 22 23 24 25 21 H 0.000000 22 H 4.282083 0.000000 23 H 2.471859 2.473445 0.000000 24 H 9.670826 8.237445 9.666467 0.000000 25 H 9.321064 8.045791 9.237134 1.752200 0.000000 26 C 9.466094 9.330474 10.182817 2.904687 3.412099 27 C 9.929342 9.370979 10.347721 2.167512 2.209209 28 H 5.704510 5.982667 5.533436 7.406811 6.107632 29 H 8.290049 7.841216 8.431653 3.863845 2.326003 30 H 4.644928 4.351021 4.949383 5.033953 4.764112 31 H 10.051714 10.253360 10.951656 3.907661 4.288635 32 H 9.793185 9.413496 10.451142 2.786126 3.823070 33 H 9.903230 9.606187 10.378845 3.042815 2.431414 34 H 7.788566 8.337272 8.730062 4.083068 3.830466 35 H 7.608447 8.032751 8.623909 4.071320 4.507031 36 H 7.760550 7.639446 7.714726 6.159176 4.561676 37 H 3.621750 4.011497 3.623714 6.958728 6.180516 38 H 10.989033 10.246969 11.342119 2.411129 2.709839 39 O 5.058118 6.182836 6.418650 7.302680 7.829996 40 H 5.826545 7.018982 7.275711 7.100568 7.710211 41 H 5.990728 5.160354 6.363332 6.503866 7.300476 26 27 28 29 30 26 C 0.000000 27 C 1.528795 0.000000 28 H 7.672343 7.286892 0.000000 29 H 4.110102 3.247765 4.277172 0.000000 30 H 5.239231 5.467524 4.269671 4.286151 0.000000 31 H 1.091052 2.186428 8.256158 4.702303 6.052945 32 H 1.093987 2.157486 8.419513 4.945285 5.548660 33 H 2.147077 1.093618 6.799168 2.670668 5.606271 34 H 2.171957 2.809360 5.974938 3.257909 3.995204 35 H 2.202236 3.418635 7.006274 4.618096 3.893976 36 H 6.423409 5.690271 2.471478 2.455978 4.928273 37 H 7.190177 7.189147 2.487176 4.945932 2.445041 38 H 2.188018 1.091039 8.240887 4.074599 6.479866 39 O 6.529357 7.570097 7.928678 7.761973 4.112738 40 H 6.012802 7.184937 8.274063 7.693326 4.463675 41 H 6.755295 7.502349 8.308048 7.848374 4.147368 31 32 33 34 35 31 H 0.000000 32 H 1.761530 0.000000 33 H 2.467718 3.049841 0.000000 34 H 2.463152 3.063613 2.651644 0.000000 35 H 2.656416 2.459749 3.786901 1.768663 0.000000 36 H 6.920719 7.292010 5.004259 5.049639 6.464270 37 H 7.888999 7.706751 7.020411 5.542532 5.956554 38 H 2.592288 2.484821 1.761253 3.830492 4.301778 39 O 7.034723 6.408178 7.976542 5.688880 4.424709 40 H 6.415804 5.864418 7.607717 5.290804 3.899793 41 H 7.543989 6.375925 8.138186 6.475761 5.146262 36 37 38 39 40 36 H 0.000000 37 H 4.286043 0.000000 38 H 6.500145 8.221898 0.000000 39 O 8.733596 5.729383 8.458870 0.000000 40 H 8.848908 6.234871 8.035797 0.961612 0.000000 41 H 9.006933 6.062955 8.249916 2.596809 3.107500 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3939995 0.1916193 0.1433654 Leave Link 202 at Wed Feb 28 07:49:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1792.1833950091 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028037676 Hartrees. Nuclear repulsion after empirical dispersion term = 1792.1805912415 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3449 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 385.259 Ang**2 GePol: Cavity volume = 484.678 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145268427 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1792.1660643988 Hartrees. Leave Link 301 at Wed Feb 28 07:49:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40983 LenP2D= 88412. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.87D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 07:49:58 2018, MaxMem= 3087007744 cpu: 31.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:49:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000039 -0.000076 0.000050 Rot= 1.000000 -0.000003 0.000009 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18099039749 Leave Link 401 at Wed Feb 28 07:50:05 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35686803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2023 1733. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-14 for 1660 1577. E= -1403.71692800945 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71692800945 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 2.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=5.52D-04 OVMax= 9.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.71695436382 Delta-E= -0.000026354378 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71695436382 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.101D+01 Coeff: -0.117D-01 0.101D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=6.05D-04 DE=-2.64D-05 OVMax= 3.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 1.05D+00 E= -1403.71695517751 Delta-E= -0.000000813686 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71695517751 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-01 0.534D+00 0.527D+00 Coeff: -0.606D-01 0.534D+00 0.527D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.95D-04 DE=-8.14D-07 OVMax= 1.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 5.89D-01 E= -1403.71695613447 Delta-E= -0.000000956962 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71695613447 IErMin= 4 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-02-0.108D-01 0.776D-01 0.942D+00 Coeff: -0.843D-02-0.108D-01 0.776D-01 0.942D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=4.90D-05 DE=-9.57D-07 OVMax= 4.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.09D+00 6.69D-01 1.08D+00 E= -1403.71695615953 Delta-E= -0.000000025062 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71695615953 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.354D-01-0.935D-02 0.272D+00 0.772D+00 Coeff: 0.102D-02-0.354D-01-0.935D-02 0.272D+00 0.772D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.70D-06 DE=-2.51D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.43D-08 CP: 1.00D+00 1.09D+00 6.78D-01 1.13D+00 9.40D-01 E= -1403.71695616159 Delta-E= -0.000000002060 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71695616159 IErMin= 6 ErrMin= 6.51D-07 ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.171D-01-0.128D-01 0.395D-01 0.403D+00 0.586D+00 Coeff: 0.135D-02-0.171D-01-0.128D-01 0.395D-01 0.403D+00 0.586D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=2.37D-06 DE=-2.06D-09 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.09D+00 6.80D-01 1.14D+00 1.02D+00 CP: 8.76D-01 E= -1403.71695616221 Delta-E= -0.000000000616 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71695616221 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 7.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03 0.108D-02-0.121D-02-0.264D-01-0.107D-01 0.104D+00 Coeff-Com: 0.934D+00 Coeff: 0.103D-03 0.108D-02-0.121D-02-0.264D-01-0.107D-01 0.104D+00 Coeff: 0.934D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.26D-06 DE=-6.16D-10 OVMax= 1.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 1.00D+00 1.09D+00 6.81D-01 1.14D+00 1.05D+00 CP: 9.51D-01 1.11D+00 E= -1403.71695616228 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71695616228 IErMin= 8 ErrMin= 6.88D-08 ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-04 0.174D-02 0.416D-03-0.141D-01-0.343D-01 0.142D-02 Coeff-Com: 0.397D+00 0.648D+00 Coeff: -0.576D-04 0.174D-02 0.416D-03-0.141D-01-0.343D-01 0.142D-02 Coeff: 0.397D+00 0.648D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=2.42D-07 DE=-7.19D-11 OVMax= 5.92D-07 Error on total polarization charges = 0.00988 SCF Done: E(RM062X) = -1403.71695616 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398884255561D+03 PE=-6.885531897914D+03 EE= 2.290764621793D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 08:03:30 2018, MaxMem= 3087007744 cpu: 9583.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:03:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48537007D+02 Leave Link 801 at Wed Feb 28 08:03:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:03:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:03:31 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:03:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:03:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40983 LenP2D= 88412. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 08:03:51 2018, MaxMem= 3087007744 cpu: 236.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:03:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:07:44 2018, MaxMem= 3087007744 cpu: 2794.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20419166D+00-2.82667959D-01 1.87960876D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003062967 0.002680764 -0.000059128 2 6 0.000875368 0.000456426 -0.000042856 3 6 0.000661951 -0.000161224 -0.000047118 4 6 0.000751749 0.000016484 -0.000120696 5 6 0.000529726 -0.000569030 -0.000090346 6 6 0.000588506 -0.000453418 -0.000156734 7 6 0.000539288 -0.000503483 -0.000107248 8 8 -0.003071948 -0.001031980 -0.002915001 9 14 -0.004381412 0.000251921 -0.000961489 10 1 -0.000170544 -0.000035157 -0.000128800 11 6 0.000894819 0.000620961 0.001101520 12 6 0.001892744 -0.000802003 0.001138371 13 6 -0.000442199 0.000153202 -0.000051618 14 6 -0.000145541 0.000085491 0.000115532 15 6 -0.000352819 0.000144235 -0.000048789 16 6 0.000157718 -0.000006708 0.000196732 17 6 0.000017923 0.000022357 0.000068070 18 6 0.000215236 -0.000020007 0.000177148 19 1 -0.000015489 0.000003601 0.000010682 20 1 -0.000041153 0.000016046 -0.000009737 21 1 0.000022972 -0.000004821 0.000017149 22 1 0.000007181 -0.000000273 0.000002463 23 1 0.000030332 -0.000005607 0.000013924 24 1 0.000240831 -0.000000009 0.000103963 25 1 0.000101056 -0.000146291 0.000126372 26 6 0.000436610 -0.000090341 0.000728419 27 6 0.000926367 -0.000987217 0.000620027 28 1 0.000026898 -0.000045164 -0.000005148 29 1 0.000040105 -0.000017085 0.000001609 30 1 0.000051335 0.000012588 -0.000006667 31 1 -0.000020869 -0.000014439 0.000035546 32 1 0.000037737 0.000012894 0.000049972 33 1 0.000042974 -0.000089004 0.000020579 34 1 0.000100191 0.000066595 0.000129835 35 1 0.000001173 -0.000008780 0.000092531 36 1 0.000024837 -0.000059057 -0.000008510 37 1 0.000029316 -0.000043671 -0.000011015 38 1 0.000056524 -0.000080849 0.000031532 39 8 -0.002774933 -0.000522708 -0.001045727 40 1 -0.000813355 0.001141131 0.001030398 41 1 -0.000134169 0.000013628 0.000004253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381412 RMS 0.000822989 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:07:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 300 Point Number: 37 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.948867 -0.164526 -1.235844 2 6 1.840695 -0.407448 0.577763 3 6 2.894012 -0.822532 1.390394 4 6 0.620050 -0.093909 1.178935 5 6 2.731663 -0.907597 2.766799 6 6 0.450451 -0.191172 2.552498 7 6 1.511249 -0.592168 3.351171 8 8 -0.869326 0.044355 -1.846194 9 14 -2.370443 0.598267 -1.572830 10 1 -0.042379 0.552835 -1.819678 11 6 1.826969 -1.873539 -1.969585 12 6 3.743031 0.011395 -1.673375 13 6 -2.721287 1.052057 0.195517 14 6 -3.362260 0.161921 1.060168 15 6 -2.333219 2.298221 0.694059 16 6 -3.614301 0.509680 2.380735 17 6 -2.573232 2.647358 2.015577 18 6 -3.219629 1.752446 2.858560 19 1 -3.676608 -0.806775 0.689523 20 1 -1.839242 3.012559 0.042062 21 1 -4.120849 -0.186748 3.037262 22 1 -2.264582 3.616725 2.386028 23 1 -3.417919 2.025224 3.887649 24 1 3.796834 0.798290 -2.427615 25 1 4.344913 0.341852 -0.827153 26 6 2.982013 -1.936373 -2.970659 27 6 4.194835 -1.326358 -2.267692 28 1 1.392235 -0.656622 4.425266 29 1 3.853560 -1.073377 0.952170 30 1 -0.208625 0.239468 0.569833 31 1 3.171351 -2.958749 -3.301254 32 1 2.736627 -1.344932 -3.857671 33 1 4.511624 -1.998418 -1.465208 34 1 1.950240 -2.625925 -1.188143 35 1 0.849062 -2.009963 -2.427566 36 1 3.562524 -1.221178 3.386360 37 1 -0.507909 0.061236 2.989934 38 1 5.042486 -1.200771 -2.943030 39 8 -3.339591 -0.671231 -1.936617 40 1 -2.983835 -1.304371 -2.566911 41 1 -2.632539 1.779818 -2.422260 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11601 NET REACTION COORDINATE UP TO THIS POINT = 4.30018 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. Point Number 38 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:07:44 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.951569 -0.162156 -1.235877 2 6 0 1.842739 -0.406347 0.577671 3 6 0 2.895575 -0.822841 1.390275 4 6 0 0.621814 -0.093806 1.178667 5 6 0 2.732915 -0.908891 2.766578 6 6 0 0.451833 -0.192194 2.552139 7 6 0 1.512505 -0.593366 3.350903 8 8 0 -0.874670 0.042551 -1.851206 9 14 0 -2.374824 0.598489 -1.573780 10 1 0 -0.048023 0.551008 -1.823424 11 6 0 1.828917 -1.872191 -1.967098 12 6 0 3.747314 0.009650 -1.670857 13 6 0 -2.722313 1.052373 0.195408 14 6 0 -3.362595 0.162095 1.060463 15 6 0 -2.334040 2.298527 0.693944 16 6 0 -3.613910 0.509647 2.381221 17 6 0 -2.573191 2.647398 2.015723 18 6 0 -3.219097 1.752386 2.858983 19 1 0 -3.677168 -0.806574 0.689921 20 1 0 -1.840644 3.013073 0.041746 21 1 0 -4.120073 -0.186917 3.037895 22 1 0 -2.264358 3.616732 2.386102 23 1 0 -3.416893 2.025061 3.888189 24 1 0 3.804640 0.797569 -2.423803 25 1 0 4.348500 0.337328 -0.823077 26 6 0 2.983036 -1.936571 -2.968977 27 6 0 4.196964 -1.328558 -2.266246 28 1 0 1.393233 -0.658175 4.424954 29 1 0 3.855104 -1.073885 0.952164 30 1 0 -0.206818 0.239990 0.569577 31 1 0 3.170693 -2.959146 -3.299972 32 1 0 2.737987 -1.344541 -3.855721 33 1 0 4.513261 -2.001546 -1.464379 34 1 0 1.953350 -2.623206 -1.184464 35 1 0 0.850535 -2.009907 -2.423895 36 1 0 3.563539 -1.223145 3.386110 37 1 0 -0.506695 0.059761 2.989494 38 1 0 5.044450 -1.203530 -2.941888 39 8 0 -3.345506 -0.670052 -1.937119 40 1 0 -2.990688 -1.303814 -2.563223 41 1 0 -2.637148 1.780599 -2.422247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833147 0.000000 3 C 2.867808 1.393648 0.000000 4 C 2.757343 1.396257 2.397135 0.000000 5 C 4.145812 2.415839 1.388551 2.764520 0.000000 6 C 4.074209 2.424666 2.778402 1.387443 2.400620 7 C 4.627880 2.799080 2.410312 2.400312 1.389386 8 O 2.899683 3.672229 5.046865 3.382040 5.936653 9 Si 4.405727 4.840069 6.211514 4.127358 6.870219 10 H 2.202767 3.202618 4.569473 3.142772 5.561748 11 C 1.863853 2.936791 3.675710 3.809934 4.914555 12 C 1.855647 2.975960 3.284665 4.230749 4.643657 13 C 5.036748 4.807669 6.041920 3.669293 6.341686 14 C 5.798159 5.258490 6.343782 3.994368 6.419742 15 C 5.305244 4.977484 6.129983 3.833444 6.344871 16 C 6.671527 5.819524 6.717953 4.444283 6.514825 17 C 6.240188 5.558218 6.507007 4.292193 6.431621 18 C 6.867979 5.957071 6.795448 4.580883 6.520536 19 H 5.983866 5.535536 6.609971 4.384993 6.738853 20 H 5.108354 5.054400 6.242158 4.124195 6.612409 21 H 7.424997 6.454144 7.234526 5.094202 6.896254 22 H 6.721068 6.026925 6.879417 4.853450 6.752686 23 H 7.736947 6.673455 7.361886 5.304928 6.905522 24 H 2.401273 3.782501 4.242560 4.889041 5.567823 25 H 2.482976 2.965466 2.890659 4.252181 4.129019 26 C 2.686281 4.027477 4.500124 5.116063 5.832262 27 C 2.732024 3.805353 3.914014 5.116028 5.258220 28 H 5.709884 3.881631 3.390195 3.384077 2.146583 29 H 3.040101 2.153013 1.084278 3.386151 2.139773 30 H 2.842537 2.149069 3.380531 1.081222 3.845617 31 H 3.683735 4.828701 5.161192 5.896199 6.418584 32 H 2.979944 4.619160 5.274227 5.602463 6.636615 33 H 3.161936 3.721065 3.486446 5.076271 4.718530 34 H 2.461587 2.834046 3.279997 3.708806 4.376909 35 H 2.457203 3.544752 4.487673 4.086834 5.629973 36 H 5.008683 3.393471 2.142377 3.847331 1.082825 37 H 4.893472 3.399115 3.861596 2.139207 3.388665 38 H 3.682505 4.824287 4.850796 6.145744 6.165759 39 O 5.367373 5.771619 7.074318 5.077383 7.689539 40 H 5.243199 5.833753 7.107009 5.340041 7.830861 41 H 5.122313 5.818215 7.205848 5.205844 7.936929 6 7 8 9 10 6 C 0.000000 7 C 1.387079 0.000000 8 O 4.604798 5.758901 0.000000 9 Si 5.063435 6.386262 1.623729 0.000000 10 H 4.466291 5.524355 0.970899 2.340636 0.000000 11 C 5.014206 5.478745 3.314974 4.891871 3.068460 12 C 5.360469 5.529564 4.625618 6.151157 3.836786 13 C 4.144675 5.531662 2.936351 1.859243 3.388048 14 C 4.111019 5.439066 3.831694 2.846992 4.410719 15 C 4.173448 5.497125 3.700943 2.834495 3.823197 16 C 4.129414 5.332640 5.063108 4.145511 5.513284 17 C 4.183515 5.383138 4.962191 4.137862 5.050779 18 C 4.165486 5.304017 5.532247 4.657645 5.781345 19 H 4.570992 5.836008 3.877156 2.965577 4.618509 20 H 4.672393 5.933003 3.652448 2.953894 3.571290 21 H 4.597642 5.655892 5.872700 4.993025 6.384242 22 H 4.681151 5.737635 5.714961 4.980227 5.659585 23 H 4.654921 5.607477 6.582849 5.740567 6.792984 24 H 6.081196 6.366774 4.774292 6.240829 3.906951 25 H 5.182325 5.131390 5.331552 6.770144 4.513953 26 C 6.319222 6.626277 4.477525 6.089316 4.085054 27 C 6.207590 6.268907 5.270073 6.883417 4.663559 28 H 2.147280 1.082595 6.710037 7.194600 6.525455 29 H 3.862584 3.387125 5.610354 6.927426 5.057525 30 H 2.133344 3.374363 2.518968 3.069650 2.418347 31 H 7.021070 7.251251 5.241571 6.810967 4.986132 32 H 6.900367 7.348571 4.358141 5.926505 3.935123 33 H 5.991776 5.845892 5.775619 7.363279 5.239252 34 H 4.703889 4.988401 3.943159 5.409619 3.806494 35 H 5.312622 5.982732 2.741694 4.234308 2.779615 36 H 3.382467 2.145834 6.980628 7.948774 6.582571 37 H 1.083298 2.152756 4.854697 4.960201 4.859617 38 H 7.231823 7.241972 6.146404 7.756585 5.501150 39 O 5.899285 7.181178 2.572978 1.638120 3.518139 40 H 6.265268 7.467287 2.607144 2.230929 3.556254 41 H 6.178854 7.495638 2.540320 1.478545 2.928147 11 12 13 14 15 11 C 0.000000 12 C 2.703577 0.000000 13 C 5.826080 6.813684 0.000000 14 C 6.344781 7.618015 1.396738 0.000000 15 C 6.465776 6.914775 1.397210 2.399293 0.000000 16 C 7.362432 8.417657 2.422246 1.388652 2.772194 17 C 7.461107 7.778005 2.424848 2.777123 1.387805 18 C 7.868359 8.490433 2.798472 2.405056 2.401872 19 H 6.205826 7.833418 2.147551 1.083778 3.383143 20 H 6.431714 6.571060 2.155295 3.388539 1.085992 21 H 7.954910 9.170974 3.401368 2.146117 3.855056 22 H 8.113787 8.100009 3.403646 3.859788 2.146141 23 H 8.774479 9.289280 3.881391 3.386683 3.383867 24 H 3.352563 1.091343 7.037493 7.994573 7.046745 25 H 3.541053 1.089738 7.179484 7.939736 7.127692 26 C 1.529672 2.461100 7.176219 7.804346 7.721680 27 C 2.447993 1.532147 7.720425 8.392614 8.035701 28 H 6.520889 6.568607 6.144327 5.883073 6.046081 29 H 3.642089 2.840053 6.953852 7.323561 7.053038 30 H 3.878176 4.550578 2.669772 3.194678 2.962789 31 H 2.181372 3.435151 7.939614 8.452182 8.596312 32 H 2.161416 2.761558 7.209141 7.978465 7.726374 33 H 2.734074 2.161994 8.027132 8.548993 8.368664 34 H 1.091798 3.222858 6.105387 6.407564 6.792171 35 H 1.088514 3.610680 5.385494 5.882924 6.198794 36 H 5.664540 5.208308 7.407462 7.436320 7.377762 37 H 5.809933 6.310148 3.701507 3.447869 3.690639 38 H 3.425926 2.184007 8.674925 9.410746 8.940122 39 O 5.312315 7.130286 2.811190 3.110990 4.093656 40 H 4.889480 6.922584 3.637813 3.926615 4.900733 41 H 5.787553 6.667998 2.718398 3.908337 3.173448 16 17 18 19 20 16 C 0.000000 17 C 2.405548 0.000000 18 C 1.388717 1.389002 0.000000 19 H 2.144046 3.860885 3.385695 0.000000 20 H 3.858077 2.137037 3.380279 4.287500 0.000000 21 H 1.082877 3.386890 2.145849 2.468424 4.940915 22 H 3.387520 1.082667 2.147307 4.943551 2.457629 23 H 2.146216 2.145988 1.082931 4.279581 4.272686 24 H 8.843418 7.987990 8.840384 8.261114 6.546497 25 H 8.584707 7.829752 8.533960 8.246759 6.798017 26 C 8.839022 8.759661 9.275774 7.682627 7.538655 27 C 9.272956 8.943069 9.526707 8.426942 7.786482 28 H 5.532824 5.697696 5.434765 6.299323 6.568754 29 H 7.767622 7.503471 7.852903 7.541575 7.069202 30 H 3.868210 3.672421 4.074623 3.626722 3.261592 31 H 9.504700 9.627157 10.047919 8.212552 8.482215 32 H 9.093077 8.866681 9.495528 7.880767 7.425827 33 H 9.335184 9.161965 9.621478 8.552901 8.233282 34 H 7.315960 7.649185 7.889834 6.206143 6.904029 35 H 7.026276 7.288525 7.656732 5.625296 6.209038 36 H 7.451721 7.383666 7.425349 7.737623 7.637768 37 H 3.197996 3.451739 3.199866 4.011293 4.380718 38 H 10.307166 9.870968 10.520159 9.455910 8.607341 39 O 4.484617 5.217941 5.374642 2.651411 4.443639 40 H 5.303261 6.062435 6.228390 3.361763 5.171458 41 H 5.063861 4.522279 5.313271 4.178600 2.867869 21 22 23 24 25 21 H 0.000000 22 H 4.282086 0.000000 23 H 2.471904 2.473463 0.000000 24 H 9.674732 8.241092 9.669463 0.000000 25 H 9.321945 8.048801 9.238279 1.752121 0.000000 26 C 9.465620 9.330122 10.182060 2.906505 3.411744 27 C 9.930275 9.372775 10.348655 2.167754 2.209271 28 H 5.704610 5.984122 5.534003 7.405372 6.104625 29 H 8.290985 7.842568 8.432416 3.860315 2.320870 30 H 4.646333 4.351508 4.950176 5.036170 4.764439 31 H 10.050327 10.252482 10.950263 3.909280 4.288238 32 H 9.792600 9.412653 10.450115 2.788686 3.823527 33 H 9.904434 9.608714 10.380313 3.042644 2.430792 34 H 7.787830 8.335156 8.727984 4.082270 3.825193 35 H 7.606667 8.031045 8.621734 4.075373 4.506428 36 H 7.760987 7.641257 7.715527 6.156013 4.557246 37 H 3.622112 4.013166 3.624819 6.959579 6.179454 38 H 10.989986 10.248954 11.343195 2.410381 2.710710 39 O 5.058076 6.183498 6.418952 7.315419 7.839236 40 H 5.821983 7.016776 7.272123 7.114192 7.719141 41 H 5.990270 5.160483 6.363126 6.516362 7.310243 26 27 28 29 30 26 C 0.000000 27 C 1.528768 0.000000 28 H 7.670201 7.285772 0.000000 29 H 4.108537 3.246520 4.277136 0.000000 30 H 5.237743 5.467681 4.269754 4.286239 0.000000 31 H 1.091070 2.186467 8.253988 4.701413 6.051071 32 H 1.094012 2.157614 8.417187 4.943375 5.546699 33 H 2.147004 1.093594 6.798784 2.670844 5.607193 34 H 2.171683 2.807164 5.969979 3.253036 3.992603 35 H 2.202284 3.418725 7.002031 4.615338 3.891132 36 H 6.421299 5.688714 2.471561 2.455887 4.928409 37 H 7.187971 7.188507 2.487108 4.945822 2.445078 38 H 2.188038 1.091034 8.240094 4.073695 6.479965 39 O 6.535996 7.578312 7.932954 7.769158 4.118624 40 H 6.020830 7.193827 8.274675 7.699070 4.466285 41 H 6.760379 7.509746 8.311183 7.853920 4.151023 31 32 33 34 35 31 H 0.000000 32 H 1.761545 0.000000 33 H 2.467567 3.049880 0.000000 34 H 2.463768 3.063699 2.649143 0.000000 35 H 2.655504 2.460755 3.786332 1.768764 0.000000 36 H 6.918939 7.289745 5.003511 5.044108 6.460305 37 H 7.886340 7.704348 7.020394 5.538236 5.952342 38 H 2.592562 2.484903 1.761256 3.828696 4.302033 39 O 7.039756 6.414425 7.984772 5.697295 4.431582 40 H 6.422269 5.872812 7.616006 5.299555 3.908065 41 H 7.547622 6.380707 8.145581 6.480608 5.150909 36 37 38 39 40 36 H 0.000000 37 H 4.286019 0.000000 38 H 6.499003 8.221460 0.000000 39 O 8.739426 5.732625 8.466730 0.000000 40 H 8.852060 6.233957 8.044680 0.958935 0.000000 41 H 9.011548 6.065233 8.257239 2.596693 3.107807 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3937264 0.1914570 0.1432433 Leave Link 202 at Wed Feb 28 08:07:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1791.6961554677 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028025935 Hartrees. Nuclear repulsion after empirical dispersion term = 1791.6933528741 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 385.428 Ang**2 GePol: Cavity volume = 484.877 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145252362 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1791.6788276379 Hartrees. Leave Link 301 at Wed Feb 28 08:07:45 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40984 LenP2D= 88405. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.87D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 08:07:48 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:07:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000041 -0.000090 0.000118 Rot= 1.000000 0.000007 0.000001 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18121693383 Leave Link 401 at Wed Feb 28 08:07:55 2018, MaxMem= 3087007744 cpu: 86.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 1.75D-14 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1881 376. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 8.89D-14 for 1594 1577. E= -1403.71718587646 DIIS: error= 8.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71718587646 IErMin= 1 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=4.82D-04 OVMax= 8.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.71720235575 Delta-E= -0.000016479289 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71720235575 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.102D+01 Coeff: -0.192D-01 0.102D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.10D-04 DE=-1.65D-05 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.03D+00 E= -1403.71720291372 Delta-E= -0.000000557974 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71720291372 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-07 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.515D+00 0.537D+00 Coeff: -0.518D-01 0.515D+00 0.537D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.26D-04 DE=-5.58D-07 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 1.00D+00 1.07D+00 6.03D-01 E= -1403.71720334686 Delta-E= -0.000000433142 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71720334686 IErMin= 4 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-02-0.167D-01 0.103D+00 0.921D+00 Coeff: -0.790D-02-0.167D-01 0.103D+00 0.921D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=2.22D-05 DE=-4.33D-07 OVMax= 2.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.07D+00 6.89D-01 1.06D+00 E= -1403.71720336358 Delta-E= -0.000000016719 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71720336358 IErMin= 5 ErrMin= 8.30D-07 ErrMax= 8.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.343D-01-0.297D-02 0.244D+00 0.793D+00 Coeff: 0.838D-03-0.343D-01-0.297D-02 0.244D+00 0.793D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=3.76D-06 DE=-1.67D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.07D+00 6.95D-01 1.12D+00 9.76D-01 E= -1403.71720336464 Delta-E= -0.000000001054 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71720336464 IErMin= 6 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.155D-01-0.945D-02 0.457D-01 0.400D+00 0.579D+00 Coeff: 0.102D-02-0.155D-01-0.945D-02 0.457D-01 0.400D+00 0.579D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.11D-06 DE=-1.05D-09 OVMax= 4.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.07D+00 6.97D-01 1.13D+00 1.04D+00 CP: 9.37D-01 E= -1403.71720336496 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71720336496 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.126D-03-0.256D-02-0.207D-01 0.134D-01 0.172D+00 Coeff-Com: 0.838D+00 Coeff: 0.206D-03-0.126D-03-0.256D-02-0.207D-01 0.134D-01 0.172D+00 Coeff: 0.838D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=6.33D-07 DE=-3.21D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.07D+00 6.98D-01 1.13D+00 1.07D+00 CP: 1.03D+00 1.01D+00 E= -1403.71720336499 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71720336499 IErMin= 8 ErrMin= 5.70D-08 ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.162D-02-0.333D-04-0.132D-01-0.366D-01 0.108D-01 Coeff-Com: 0.335D+00 0.703D+00 Coeff: -0.282D-04 0.162D-02-0.333D-04-0.132D-01-0.366D-01 0.108D-01 Coeff: 0.335D+00 0.703D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.70D-07 DE=-3.87D-11 OVMax= 4.93D-07 Error on total polarization charges = 0.00988 SCF Done: E(RM062X) = -1403.71720336 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.398884655972D+03 PE=-6.884548612700D+03 EE= 2.290267925725D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 08:21:15 2018, MaxMem= 3087007744 cpu: 9516.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:21:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48230278D+02 Leave Link 801 at Wed Feb 28 08:21:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:21:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:21:16 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:21:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:21:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40984 LenP2D= 88405. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 08:21:36 2018, MaxMem= 3087007744 cpu: 237.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:21:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:25:29 2018, MaxMem= 3087007744 cpu: 2794.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20218767D+00-2.81344258D-01 1.93736833D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002959700 0.002464983 0.000015265 2 6 0.000842408 0.000469986 -0.000032122 3 6 0.000654062 -0.000120189 -0.000055018 4 6 0.000730519 0.000066778 -0.000112988 5 6 0.000515407 -0.000553807 -0.000097131 6 6 0.000571283 -0.000425784 -0.000155583 7 6 0.000506434 -0.000531262 -0.000124112 8 8 -0.002921158 -0.000960276 -0.002757554 9 14 -0.004223075 0.000168065 -0.000967829 10 1 -0.000116184 -0.000029097 -0.000113621 11 6 0.000788473 0.000555221 0.001010353 12 6 0.001763837 -0.000720238 0.001051361 13 6 -0.000433836 0.000115460 -0.000077523 14 6 -0.000148282 0.000071781 0.000109345 15 6 -0.000341138 0.000123011 -0.000067801 16 6 0.000161602 -0.000009142 0.000191133 17 6 0.000017664 0.000016038 0.000038493 18 6 0.000226909 -0.000024397 0.000162283 19 1 -0.000019206 0.000008069 0.000010696 20 1 -0.000043470 0.000014599 -0.000010737 21 1 0.000023913 -0.000004666 0.000019140 22 1 0.000006851 0.000000367 0.000000722 23 1 0.000033239 -0.000005029 0.000016305 24 1 0.000227681 -0.000024277 0.000111467 25 1 0.000101691 -0.000133924 0.000117563 26 6 0.000440149 -0.000093060 0.000714567 27 6 0.000884129 -0.000911712 0.000633587 28 1 0.000028898 -0.000053492 -0.000011076 29 1 0.000046033 -0.000012623 -0.000001299 30 1 0.000056177 0.000019263 -0.000010907 31 1 -0.000018754 -0.000008020 0.000043410 32 1 0.000043633 0.000010860 0.000057829 33 1 0.000045270 -0.000090063 0.000027383 34 1 0.000083444 0.000078318 0.000108481 35 1 0.000046121 0.000014117 0.000107658 36 1 0.000028339 -0.000062237 -0.000010700 37 1 0.000035079 -0.000044738 -0.000012987 38 1 0.000057390 -0.000083370 0.000040798 39 8 -0.003700406 0.001387652 0.000818254 40 1 0.000181144 -0.000704966 -0.000791843 41 1 -0.000141971 0.000021799 0.000004742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223075 RMS 0.000816107 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:25:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 300 Point Number: 38 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.951569 -0.162156 -1.235877 2 6 1.842739 -0.406347 0.577671 3 6 2.895575 -0.822841 1.390275 4 6 0.621814 -0.093806 1.178667 5 6 2.732915 -0.908891 2.766578 6 6 0.451833 -0.192194 2.552139 7 6 1.512505 -0.593366 3.350903 8 8 -0.874670 0.042551 -1.851206 9 14 -2.374824 0.598489 -1.573780 10 1 -0.048023 0.551008 -1.823424 11 6 1.828917 -1.872191 -1.967098 12 6 3.747314 0.009650 -1.670857 13 6 -2.722313 1.052373 0.195408 14 6 -3.362595 0.162095 1.060463 15 6 -2.334040 2.298527 0.693944 16 6 -3.613910 0.509647 2.381221 17 6 -2.573191 2.647398 2.015723 18 6 -3.219097 1.752386 2.858983 19 1 -3.677168 -0.806574 0.689921 20 1 -1.840644 3.013073 0.041746 21 1 -4.120073 -0.186917 3.037895 22 1 -2.264358 3.616732 2.386102 23 1 -3.416893 2.025061 3.888189 24 1 3.804640 0.797569 -2.423803 25 1 4.348500 0.337328 -0.823077 26 6 2.983036 -1.936571 -2.968977 27 6 4.196964 -1.328558 -2.266246 28 1 1.393233 -0.658175 4.424954 29 1 3.855104 -1.073885 0.952164 30 1 -0.206818 0.239990 0.569577 31 1 3.170693 -2.959146 -3.299972 32 1 2.737987 -1.344541 -3.855721 33 1 4.513261 -2.001546 -1.464379 34 1 1.953350 -2.623206 -1.184464 35 1 0.850535 -2.009907 -2.423895 36 1 3.563539 -1.223145 3.386110 37 1 -0.506695 0.059761 2.989494 38 1 5.044450 -1.203530 -2.941888 39 8 -3.345506 -0.670052 -1.937119 40 1 -2.990688 -1.303814 -2.563223 41 1 -2.637148 1.780599 -2.422247 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11600 NET REACTION COORDINATE UP TO THIS POINT = 4.41618 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. Point Number 39 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:25:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.954358 -0.159889 -1.235827 2 6 0 1.844804 -0.405157 0.577596 3 6 0 2.897176 -0.823085 1.390122 4 6 0 0.623592 -0.093577 1.178366 5 6 0 2.734165 -0.910264 2.766303 6 6 0 0.453211 -0.193222 2.551731 7 6 0 1.513717 -0.594732 3.350552 8 8 0 -0.879847 0.040933 -1.856248 9 14 0 -2.379168 0.598647 -1.574821 10 1 0 -0.053120 0.549004 -1.827037 11 6 0 1.830779 -1.870815 -1.964721 12 6 0 3.751521 0.007982 -1.668380 13 6 0 -2.723393 1.052643 0.195184 14 6 0 -3.362984 0.162265 1.060693 15 6 0 -2.334890 2.298798 0.693724 16 6 0 -3.613519 0.509625 2.381656 17 6 0 -2.573158 2.647429 2.015765 18 6 0 -3.218532 1.752325 2.859346 19 1 0 -3.677838 -0.806352 0.690267 20 1 0 -1.842091 3.013550 0.041320 21 1 0 -4.119274 -0.187068 3.038509 22 1 0 -2.264136 3.616736 2.386062 23 1 0 -3.415765 2.024894 3.888691 24 1 0 3.812102 0.796668 -2.420218 25 1 0 4.352013 0.333222 -0.819213 26 6 0 2.984142 -1.936783 -2.967213 27 6 0 4.199111 -1.330714 -2.264640 28 1 0 1.394171 -0.660074 4.424534 29 1 0 3.856699 -1.074231 0.952082 30 1 0 -0.204938 0.240668 0.569214 31 1 0 3.170157 -2.959560 -3.298491 32 1 0 2.739560 -1.344208 -3.853735 33 1 0 4.514846 -2.004565 -1.463300 34 1 0 1.955876 -2.620587 -1.181049 35 1 0 0.852043 -2.009196 -2.420477 36 1 0 3.564545 -1.225283 3.385768 37 1 0 -0.505474 0.058249 2.989020 38 1 0 5.046501 -1.206292 -2.940486 39 8 0 -3.351624 -0.668946 -1.936534 40 1 0 -2.998788 -1.301496 -2.567749 41 1 0 -2.641872 1.781365 -2.422297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833211 0.000000 3 C 2.867812 1.393682 0.000000 4 C 2.757475 1.396197 2.397125 0.000000 5 C 4.145867 2.415892 1.388541 2.764605 0.000000 6 C 4.074328 2.424594 2.778314 1.387476 2.400613 7 C 4.627972 2.799079 2.410267 2.400389 1.389388 8 O 2.908259 3.680532 5.054835 3.389293 5.944227 9 Si 4.412453 4.845871 6.217075 4.132285 6.875198 10 H 2.209530 3.208551 4.575695 3.146951 5.567512 11 C 1.863821 2.934575 3.672862 3.807214 4.911350 12 C 1.856092 2.975006 3.282532 4.230629 4.641617 13 C 5.039780 4.810389 6.044587 3.671890 6.344178 14 C 5.801027 5.260838 6.345790 3.996510 6.421422 15 C 5.307161 4.979428 6.132344 3.835486 6.347361 16 C 6.673507 5.821061 6.719257 4.445770 6.515914 17 C 6.241177 5.559227 6.508491 4.293433 6.433364 18 C 6.869192 5.958061 6.796561 4.582026 6.521706 19 H 5.987436 5.538342 6.612177 4.387321 6.740512 20 H 5.110268 5.056515 6.244973 4.126343 6.615434 21 H 7.426958 6.455532 7.235487 5.095454 6.896864 22 H 6.721359 6.027400 6.880628 4.854268 6.754356 23 H 7.737712 6.673986 7.362544 5.305675 6.906268 24 H 2.401873 3.781737 4.240210 4.889678 5.565570 25 H 2.483038 2.963507 2.886998 4.251306 4.125484 26 C 2.686169 4.026120 4.498250 5.114238 5.830046 27 C 2.732801 3.804960 3.912801 5.115578 5.256732 28 H 5.709964 3.881622 3.390170 3.384127 2.146604 29 H 3.040045 2.153049 1.084268 3.386129 2.139712 30 H 2.842741 2.149093 3.380617 1.081318 3.845799 31 H 3.683871 4.827586 5.159665 5.894158 6.416497 32 H 2.978690 4.617261 5.272044 5.600307 6.634247 33 H 3.163965 3.721893 3.486369 5.076626 4.717824 34 H 2.461308 2.830777 3.275360 3.705078 4.371788 35 H 2.457321 3.542168 4.484428 4.083314 5.626075 36 H 5.008684 3.393515 2.142369 3.847413 1.082823 37 H 4.893638 3.399047 3.861509 2.139231 3.388640 38 H 3.682685 4.823855 4.849806 6.145340 6.164574 39 O 5.376205 5.778694 7.080813 5.082913 7.694917 40 H 5.254612 5.844400 7.117304 5.349214 7.840404 41 H 5.128500 5.823272 7.211016 5.209937 7.941550 6 7 8 9 10 6 C 0.000000 7 C 1.387083 0.000000 8 O 4.611090 5.765759 0.000000 9 Si 5.067332 6.390462 1.624256 0.000000 10 H 4.469998 5.529063 0.970808 2.340209 0.000000 11 C 5.011023 5.475495 3.318741 4.896317 3.069781 12 C 5.359913 5.528174 4.635294 6.159788 3.846189 13 C 4.146842 5.533831 2.937787 1.859442 3.387240 14 C 4.112531 5.440470 3.832654 2.846798 4.409508 15 C 4.175627 5.499366 3.703709 2.835273 3.823937 16 C 4.130522 5.333565 5.064826 4.145511 5.512812 17 C 4.185149 5.384776 4.965240 4.138532 5.051842 18 C 4.166711 5.305105 5.534901 4.658041 5.781869 19 H 4.572367 5.837306 3.877033 2.964995 4.616535 20 H 4.674822 5.935668 3.655561 2.955016 3.572837 21 H 4.598327 5.656337 5.874055 4.992809 6.383491 22 H 4.682649 5.739239 5.718375 4.981033 5.661252 23 H 4.655800 5.608193 6.585690 5.740965 6.793761 24 H 6.081308 6.365560 4.785769 6.251858 3.918308 25 H 5.180836 5.128738 5.341651 6.778657 4.524099 26 C 6.316989 6.624002 4.480626 6.093624 4.087064 27 C 6.206697 6.267646 5.276743 6.889996 4.669722 28 H 2.147266 1.082589 6.716457 7.198245 6.529829 29 H 3.862485 3.387055 5.618290 6.933239 5.064097 30 H 2.133493 3.374538 2.525522 3.074461 2.420773 31 H 7.018512 7.248860 5.242667 6.813727 4.986452 32 H 6.897981 7.346166 4.359894 5.930388 3.935837 33 H 5.991520 5.845304 5.782835 7.369978 5.245887 34 H 4.699335 4.983473 3.947266 5.413976 3.807843 35 H 5.308453 5.978569 2.742413 4.237535 2.777746 36 H 3.382480 2.145864 6.988180 7.953735 6.588545 37 H 1.083299 2.152724 4.859741 4.963004 4.862086 38 H 7.231118 7.240976 6.152458 7.762951 5.506992 39 O 5.903186 7.185425 2.572947 1.638079 3.517887 40 H 6.273248 7.475862 2.607348 2.231676 3.556679 41 H 6.182191 7.499369 2.540521 1.478530 2.928257 11 12 13 14 15 11 C 0.000000 12 C 2.703137 0.000000 13 C 5.826859 6.818262 0.000000 14 C 6.345213 7.621537 1.396766 0.000000 15 C 6.465741 6.918943 1.397276 2.399254 0.000000 16 C 7.361920 8.420110 2.422365 1.388658 2.772210 17 C 7.460125 7.780821 2.424959 2.777054 1.387843 18 C 7.867294 8.492625 2.798656 2.405059 2.401952 19 H 6.207005 7.837202 2.147542 1.083774 3.383117 20 H 6.432044 6.576093 2.155348 3.388519 1.085980 21 H 7.954272 9.172909 3.401450 2.146105 3.855072 22 H 8.112389 8.102452 3.403738 3.859720 2.146153 23 H 8.772982 9.290800 3.881578 3.386702 3.383952 24 H 3.353891 1.091309 7.044044 8.000067 7.052556 25 H 3.539293 1.089706 7.183867 7.942573 7.132121 26 C 1.529571 2.461290 7.177282 7.804873 7.722351 27 C 2.447582 1.532308 7.723483 8.394767 8.038560 28 H 6.517600 6.567115 6.146148 5.884063 6.048121 29 H 3.639593 2.837088 6.956587 7.325609 7.055484 30 H 3.875994 4.551323 2.672418 3.197023 2.964473 31 H 2.181339 3.435339 7.939614 8.451639 8.596142 32 H 2.161382 2.761930 7.209889 7.978854 7.726637 33 H 2.733775 2.162191 8.030517 8.551369 8.372011 34 H 1.091764 3.220435 6.105915 6.407804 6.791598 35 H 1.088478 3.611319 5.385191 5.882197 6.197871 36 H 5.661307 5.205796 7.409922 7.437871 7.380351 37 H 5.806800 6.309985 3.703175 3.448860 3.692589 38 H 3.425577 2.183961 8.677930 9.412854 8.943046 39 O 5.320017 7.140365 2.811186 3.110372 4.093839 40 H 4.900254 6.934715 3.640277 3.929482 4.903069 41 H 5.792444 6.677481 2.718251 3.908031 3.173572 16 17 18 19 20 16 C 0.000000 17 C 2.405501 0.000000 18 C 1.388707 1.389009 0.000000 19 H 2.143998 3.860811 3.385660 0.000000 20 H 3.858079 2.137039 3.380318 4.287511 0.000000 21 H 1.082878 3.386865 2.145852 2.468323 4.940918 22 H 3.387476 1.082668 2.147300 4.943478 2.457595 23 H 2.146230 2.146017 1.082935 4.279551 4.272723 24 H 8.847613 7.992172 8.844032 8.267043 6.553139 25 H 8.586407 7.832666 8.535737 8.249586 6.803793 26 C 8.838803 8.759489 9.275315 7.683555 7.539866 27 C 9.274271 8.944893 9.527948 8.429280 7.790135 28 H 5.533399 5.699250 5.435671 6.300113 6.571261 29 H 7.768941 7.505015 7.854042 7.543842 7.072174 30 H 3.869846 3.673347 4.075728 3.629317 3.263099 31 H 9.503556 9.626282 10.046699 8.212279 8.482629 32 H 9.092767 8.866181 9.494884 7.881639 7.426508 33 H 9.336764 9.164319 9.623130 8.555328 8.237476 34 H 7.315002 7.647468 7.888070 6.207416 6.903784 35 H 7.024684 7.286728 7.654747 5.625245 6.208605 36 H 7.452701 7.385541 7.426534 7.739079 7.640991 37 H 3.198840 3.453462 3.201155 4.011944 4.382840 38 H 10.308517 9.872932 10.521513 9.458140 8.611093 39 O 4.483792 5.217761 5.374080 2.650544 4.444252 40 H 5.306097 6.064963 6.231169 3.364662 5.173472 41 H 5.063535 4.522298 5.313109 4.178225 2.868333 21 22 23 24 25 21 H 0.000000 22 H 4.282073 0.000000 23 H 2.471945 2.473480 0.000000 24 H 9.678439 8.244621 9.672277 0.000000 25 H 9.322845 8.051626 9.239291 1.752000 0.000000 26 C 9.465132 9.329712 10.181214 2.908002 3.411437 27 C 9.931105 9.374425 10.349393 2.167887 2.209372 28 H 5.704636 5.985790 5.534588 7.403994 6.101832 29 H 8.291947 7.843857 8.433089 3.856768 2.315976 30 H 4.647839 4.351903 4.950939 5.038100 4.764672 31 H 10.048885 10.251504 10.948732 3.910589 4.287893 32 H 9.792119 9.411854 10.449116 2.790818 3.823886 33 H 9.905433 9.610994 10.381471 3.042441 2.430353 34 H 7.786793 8.332885 8.725668 4.081512 3.820653 35 H 7.604911 8.028978 8.619377 4.078580 4.505636 36 H 7.761415 7.643172 7.716301 6.152970 4.553120 37 H 3.622455 4.014882 3.625865 6.960359 6.178465 38 H 10.990843 10.250811 11.344081 2.409619 2.711497 39 O 5.056931 6.183409 6.418267 7.328093 7.848489 40 H 5.824738 7.019185 7.274914 7.128274 7.730716 41 H 5.989812 5.160580 6.362923 6.528662 7.319934 26 27 28 29 30 26 C 0.000000 27 C 1.528751 0.000000 28 H 7.667850 7.284401 0.000000 29 H 4.106851 3.245047 4.277090 0.000000 30 H 5.236204 5.467689 4.269892 4.286309 0.000000 31 H 1.091064 2.186489 8.251478 4.700338 6.049121 32 H 1.094023 2.157706 8.414740 4.941332 5.544761 33 H 2.146952 1.093576 6.798005 2.670721 5.607900 34 H 2.171474 2.805360 5.965039 3.248783 3.989902 35 H 2.202273 3.418697 6.997729 4.612620 3.888103 36 H 6.418993 5.686906 2.471644 2.455809 4.928589 37 H 7.185700 7.187718 2.487034 4.945724 2.445212 38 H 2.188072 1.091017 8.239017 4.072488 6.479915 39 O 6.543060 7.586778 7.936362 7.776136 4.124053 40 H 6.029810 7.204338 8.282605 7.709641 4.474864 41 H 6.765618 7.517243 8.314407 7.859535 4.154700 31 32 33 34 35 31 H 0.000000 32 H 1.761554 0.000000 33 H 2.467413 3.049900 0.000000 34 H 2.464334 3.063748 2.647163 0.000000 35 H 2.654760 2.461535 3.785806 1.768736 0.000000 36 H 6.916833 7.287328 5.002381 5.038900 6.456366 37 H 7.883542 7.701975 7.020112 5.533885 5.948095 38 H 2.592833 2.484959 1.761243 3.827246 4.302155 39 O 7.045244 6.421383 7.993071 5.705192 4.438613 40 H 6.429544 5.880835 7.626848 5.311463 3.918090 41 H 7.551408 6.385768 8.153009 6.485150 5.155172 36 37 38 39 40 36 H 0.000000 37 H 4.286014 0.000000 38 H 6.497542 8.220860 0.000000 39 O 8.744702 5.735022 8.474973 0.000000 40 H 8.861576 6.240450 8.054482 0.960752 0.000000 41 H 9.016272 6.067593 8.264726 2.596871 3.106860 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3934701 0.1912931 0.1431229 Leave Link 202 at Wed Feb 28 08:25:30 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1791.1958099016 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028013589 Hartrees. Nuclear repulsion after empirical dispersion term = 1791.1930085427 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 385.591 Ang**2 GePol: Cavity volume = 485.069 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145239431 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1791.1784845996 Hartrees. Leave Link 301 at Wed Feb 28 08:25:30 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40976 LenP2D= 88388. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.88D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 08:25:33 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:25:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000032 -0.000077 0.000064 Rot= 1.000000 0.000001 0.000006 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18134158318 Leave Link 401 at Wed Feb 28 08:25:41 2018, MaxMem= 3087007744 cpu: 89.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2838. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2094 1565. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-14 for 1620 1576. E= -1403.71742247106 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71742247106 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=4.54D-04 OVMax= 8.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1403.71743954620 Delta-E= -0.000017075135 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71743954620 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.104D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.03D-04 DE=-1.71D-05 OVMax= 2.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.07D+00 E= -1403.71744012975 Delta-E= -0.000000583556 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71744012975 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 6.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.535D+00 0.525D+00 Coeff: -0.601D-01 0.535D+00 0.525D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.94D-04 DE=-5.84D-07 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.09D+00 6.34D-01 E= -1403.71744054511 Delta-E= -0.000000415354 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71744054511 IErMin= 4 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02-0.374D-01 0.833D-01 0.959D+00 Coeff: -0.469D-02-0.374D-01 0.833D-01 0.959D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=4.25D-05 DE=-4.15D-07 OVMax= 3.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.09D+00 7.33D-01 1.06D+00 E= -1403.71744056050 Delta-E= -0.000000015396 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71744056050 IErMin= 5 ErrMin= 9.85D-07 ErrMax= 9.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.393D-01-0.837D-04 0.307D+00 0.731D+00 Coeff: 0.139D-02-0.393D-01-0.837D-04 0.307D+00 0.731D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=3.89D-06 DE=-1.54D-08 OVMax= 9.78D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.09D+00 7.42D-01 1.10D+00 9.59D-01 E= -1403.71744056165 Delta-E= -0.000000001149 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71744056165 IErMin= 6 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.159D-01-0.898D-02 0.504D-01 0.374D+00 0.599D+00 Coeff: 0.117D-02-0.159D-01-0.898D-02 0.504D-01 0.374D+00 0.599D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.62D-06 DE=-1.15D-09 OVMax= 4.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.09D+00 7.44D-01 1.11D+00 1.03D+00 CP: 8.95D-01 E= -1403.71744056202 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71744056202 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-04 0.150D-02-0.215D-02-0.302D-01-0.521D-02 0.139D+00 Coeff-Com: 0.897D+00 Coeff: 0.882D-04 0.150D-02-0.215D-02-0.302D-01-0.521D-02 0.139D+00 Coeff: 0.897D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=7.74D-07 DE=-3.72D-10 OVMax= 1.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 1.09D+00 7.46D-01 1.11D+00 1.07D+00 CP: 9.77D-01 1.07D+00 E= -1403.71744056218 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71744056218 IErMin= 8 ErrMin= 6.11D-08 ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.201D-02-0.267D-03-0.180D-01-0.325D-01 0.174D-01 Coeff-Com: 0.419D+00 0.612D+00 Coeff: -0.559D-04 0.201D-02-0.267D-03-0.180D-01-0.325D-01 0.174D-01 Coeff: 0.419D+00 0.612D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=2.12D-07 DE=-1.58D-10 OVMax= 4.92D-07 Error on total polarization charges = 0.00987 SCF Done: E(RM062X) = -1403.71744056 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398877358827D+03 PE=-6.883540694564D+03 EE= 2.289767410575D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 08:38:59 2018, MaxMem= 3087007744 cpu: 9515.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:38:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48227940D+02 Leave Link 801 at Wed Feb 28 08:39:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:39:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:39:00 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:39:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:39:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40976 LenP2D= 88388. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 08:39:20 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:39:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:43:13 2018, MaxMem= 3087007744 cpu: 2791.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19917313D+00-2.80257970D-01 1.92935233D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002830160 0.002284860 0.000076215 2 6 0.000820957 0.000471135 -0.000021592 3 6 0.000645240 -0.000079576 -0.000055958 4 6 0.000714216 0.000110469 -0.000107656 5 6 0.000504103 -0.000540956 -0.000107991 6 6 0.000551924 -0.000399162 -0.000156791 7 6 0.000484955 -0.000557174 -0.000139802 8 8 -0.002725990 -0.000828680 -0.002619336 9 14 -0.003961081 0.000141818 -0.000926919 10 1 -0.000170468 -0.000057452 -0.000103025 11 6 0.000742224 0.000549848 0.000928264 12 6 0.001640700 -0.000666857 0.000972378 13 6 -0.000415953 0.000093888 -0.000077285 14 6 -0.000153902 0.000058923 0.000102771 15 6 -0.000336155 0.000091284 -0.000089914 16 6 0.000164342 -0.000012407 0.000183302 17 6 0.000017508 0.000007398 0.000010643 18 6 0.000240005 -0.000024941 0.000148095 19 1 -0.000019690 0.000003884 0.000011207 20 1 -0.000042749 0.000013968 -0.000013844 21 1 0.000025329 -0.000004599 0.000017925 22 1 0.000007248 -0.000000220 -0.000003453 23 1 0.000036255 -0.000005425 0.000013175 24 1 0.000222560 -0.000016567 0.000095066 25 1 0.000112393 -0.000122716 0.000118700 26 6 0.000446585 -0.000093930 0.000711979 27 6 0.000842438 -0.000848801 0.000658927 28 1 0.000026269 -0.000060128 -0.000009381 29 1 0.000047025 -0.000010504 0.000000405 30 1 0.000060651 0.000024825 -0.000004444 31 1 -0.000012999 -0.000013841 0.000042834 32 1 0.000046698 0.000010957 0.000056978 33 1 0.000045086 -0.000087903 0.000033063 34 1 0.000078831 0.000057531 0.000117761 35 1 0.000019893 0.000005418 0.000082369 36 1 0.000028242 -0.000063296 -0.000008003 37 1 0.000034880 -0.000044098 -0.000012429 38 1 0.000062965 -0.000087072 0.000041472 39 8 -0.003032707 0.000161279 -0.000397307 40 1 -0.000499194 0.000519168 0.000439568 41 1 -0.000128792 0.000019652 -0.000007966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003961081 RMS 0.000740611 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:43:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 300 Point Number: 39 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.954358 -0.159889 -1.235827 2 6 1.844804 -0.405157 0.577596 3 6 2.897176 -0.823085 1.390122 4 6 0.623592 -0.093577 1.178366 5 6 2.734165 -0.910264 2.766303 6 6 0.453211 -0.193222 2.551731 7 6 1.513717 -0.594732 3.350552 8 8 -0.879847 0.040933 -1.856248 9 14 -2.379168 0.598647 -1.574821 10 1 -0.053120 0.549004 -1.827037 11 6 1.830779 -1.870815 -1.964721 12 6 3.751521 0.007982 -1.668380 13 6 -2.723393 1.052643 0.195184 14 6 -3.362984 0.162265 1.060693 15 6 -2.334890 2.298798 0.693724 16 6 -3.613519 0.509625 2.381656 17 6 -2.573158 2.647429 2.015765 18 6 -3.218532 1.752325 2.859346 19 1 -3.677838 -0.806352 0.690267 20 1 -1.842091 3.013550 0.041320 21 1 -4.119274 -0.187068 3.038509 22 1 -2.264136 3.616736 2.386062 23 1 -3.415765 2.024894 3.888691 24 1 3.812102 0.796668 -2.420218 25 1 4.352013 0.333222 -0.819213 26 6 2.984142 -1.936783 -2.967213 27 6 4.199111 -1.330714 -2.264640 28 1 1.394171 -0.660074 4.424534 29 1 3.856699 -1.074231 0.952082 30 1 -0.204938 0.240668 0.569214 31 1 3.170157 -2.959560 -3.298491 32 1 2.739560 -1.344208 -3.853735 33 1 4.514846 -2.004565 -1.463300 34 1 1.955876 -2.620587 -1.181049 35 1 0.852043 -2.009196 -2.420477 36 1 3.564545 -1.225283 3.385768 37 1 -0.505474 0.058249 2.989020 38 1 5.046501 -1.206292 -2.940486 39 8 -3.351624 -0.668946 -1.936534 40 1 -2.998788 -1.301496 -2.567749 41 1 -2.641872 1.781365 -2.422297 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11620 NET REACTION COORDINATE UP TO THIS POINT = 4.53238 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. Point Number 40 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:43:14 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.957137 -0.157669 -1.235727 2 6 0 1.846930 -0.403923 0.577554 3 6 0 2.898854 -0.823247 1.389985 4 6 0 0.625448 -0.093237 1.178105 5 6 0 2.735471 -0.911640 2.766028 6 6 0 0.454638 -0.194225 2.551340 7 6 0 1.514959 -0.596194 3.350189 8 8 0 -0.885073 0.039340 -1.861226 9 14 0 -2.383531 0.598785 -1.575841 10 1 0 -0.058459 0.547138 -1.830361 11 6 0 1.832590 -1.869484 -1.962391 12 6 0 3.755655 0.006366 -1.665982 13 6 0 -2.724468 1.052850 0.194988 14 6 0 -3.363378 0.162394 1.060968 15 6 0 -2.335749 2.299009 0.693477 16 6 0 -3.613078 0.509581 2.382139 17 6 0 -2.573106 2.647438 2.015770 18 6 0 -3.217890 1.752253 2.859720 19 1 0 -3.678527 -0.806181 0.690676 20 1 0 -1.843541 3.013950 0.040842 21 1 0 -4.118430 -0.187226 3.039175 22 1 0 -2.263899 3.616737 2.385931 23 1 0 -3.414550 2.024745 3.889191 24 1 0 3.819305 0.795707 -2.416897 25 1 0 4.355560 0.329384 -0.815562 26 6 0 2.985306 -1.937031 -2.965380 27 6 0 4.201258 -1.332847 -2.262927 28 1 0 1.395091 -0.662136 4.424103 29 1 0 3.858367 -1.074503 0.952026 30 1 0 -0.202974 0.241554 0.568954 31 1 0 3.169742 -2.960006 -3.296963 32 1 0 2.741221 -1.343925 -3.851711 33 1 0 4.516395 -2.007487 -1.462047 34 1 0 1.958278 -2.618147 -1.177706 35 1 0 0.853525 -2.008653 -2.417351 36 1 0 3.565582 -1.227392 3.385475 37 1 0 -0.504199 0.056787 2.988578 38 1 0 5.048577 -1.209118 -2.938984 39 8 0 -3.357991 -0.667612 -1.936649 40 1 0 -3.006585 -1.300388 -2.566778 41 1 0 -2.646317 1.782095 -2.422440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833241 0.000000 3 C 2.867784 1.393708 0.000000 4 C 2.757559 1.396140 2.397120 0.000000 5 C 4.145880 2.415927 1.388525 2.764685 0.000000 6 C 4.074398 2.424517 2.778238 1.387498 2.400619 7 C 4.628007 2.799049 2.410211 2.400447 1.389388 8 O 2.916885 3.688898 5.062858 3.396584 5.951822 9 Si 4.419197 4.851735 6.222692 4.137278 6.880218 10 H 2.216522 3.214511 4.581952 3.150980 5.573228 11 C 1.863830 2.932473 3.670144 3.804597 4.908219 12 C 1.856527 2.974058 3.280442 4.230479 4.639637 13 C 5.042790 4.813131 6.047273 3.674503 6.346684 14 C 5.803889 5.263242 6.347857 3.998724 6.423141 15 C 5.309046 4.981373 6.134710 3.837498 6.349882 16 C 6.675438 5.822602 6.720569 4.447267 6.517001 17 C 6.242112 5.560214 6.509962 4.294616 6.435131 18 C 6.870327 5.959008 6.797637 4.583111 6.522853 19 H 5.991019 5.541235 6.614474 4.389769 6.742223 20 H 5.112138 5.058605 6.247766 4.128424 6.618477 21 H 7.428874 6.456938 7.236478 5.096743 6.897488 22 H 6.721584 6.027840 6.881815 4.855005 6.756062 23 H 7.738394 6.674469 7.363162 5.306356 6.906997 24 H 2.402448 3.781020 4.237994 4.890295 5.563492 25 H 2.483181 2.961711 2.883571 4.250535 4.122210 26 C 2.686068 4.024761 4.496354 5.112434 5.827769 27 C 2.733543 3.804483 3.911485 5.115051 5.255125 28 H 5.709996 3.881594 3.390152 3.384155 2.146644 29 H 3.039987 2.153087 1.084252 3.386113 2.139632 30 H 2.842944 2.149144 3.380714 1.081403 3.845965 31 H 3.684046 4.826518 5.158159 5.892200 6.414379 32 H 2.977476 4.615382 5.269851 5.598193 6.631846 33 H 3.165888 3.722557 3.486108 5.076832 4.716905 34 H 2.461162 2.827742 3.270992 3.701547 4.366834 35 H 2.457710 3.539982 4.481559 4.080213 5.622507 36 H 5.008683 3.393566 2.142391 3.847490 1.082819 37 H 4.893763 3.398984 3.861441 2.139257 3.388633 38 H 3.682883 4.823372 4.848729 6.144891 6.163288 39 O 5.385343 5.786358 7.087935 5.089143 7.700974 40 H 5.264603 5.852101 7.124454 5.354720 7.846092 41 H 5.134468 5.828199 7.216045 5.213946 7.946071 6 7 8 9 10 6 C 0.000000 7 C 1.387090 0.000000 8 O 4.617372 5.772599 0.000000 9 Si 5.071262 6.394683 1.624746 0.000000 10 H 4.473500 5.533620 0.970620 2.339532 0.000000 11 C 5.007896 5.472263 3.322579 4.900760 3.071410 12 C 5.359362 5.526823 4.644951 6.168362 3.855765 13 C 4.149013 5.536007 2.939149 1.859637 3.386059 14 C 4.114078 5.441889 3.833582 2.846630 4.407982 15 C 4.177814 5.501660 3.706356 2.835992 3.824247 16 C 4.131620 5.334474 5.066486 4.145522 5.511976 17 C 4.186779 5.386473 4.968172 4.139153 5.052468 18 C 4.167893 5.306187 5.537458 4.658417 5.781970 19 H 4.573797 5.838613 3.876918 2.964464 4.614325 20 H 4.677244 5.938386 3.658528 2.956057 3.573945 21 H 4.599020 5.656770 5.875360 4.992601 6.382401 22 H 4.684147 5.740936 5.721649 4.981765 5.662466 23 H 4.656639 5.608912 6.588428 5.741336 6.794112 24 H 6.081474 6.364485 4.797086 6.262693 3.929741 25 H 5.179516 5.126322 5.351801 6.787190 4.534401 26 C 6.314734 6.621645 4.483863 6.097999 4.089483 27 C 6.205706 6.266253 5.283467 6.896574 4.676178 28 H 2.147239 1.082594 6.722840 7.201892 6.534025 29 H 3.862391 3.386964 5.626300 6.939113 5.070791 30 H 2.133592 3.374668 2.532178 3.079382 2.423010 31 H 7.015981 7.246416 5.243943 6.816604 4.987209 32 H 6.895603 7.343717 4.361818 5.934374 3.937027 33 H 5.991082 5.844483 5.790052 7.376624 5.252718 34 H 4.694904 4.978620 3.951465 5.418345 3.809490 35 H 5.304636 5.974701 2.743405 4.240920 2.776390 36 H 3.382482 2.145859 6.995771 7.958739 6.594511 37 H 1.083306 2.152706 4.864768 4.965841 4.864288 38 H 7.230349 7.239877 6.158605 7.769357 5.513193 39 O 5.907815 7.190368 2.573090 1.638144 3.517645 40 H 6.276847 7.480023 2.606432 2.230922 3.556278 41 H 6.185487 7.503047 2.540500 1.478516 2.927915 11 12 13 14 15 11 C 0.000000 12 C 2.702749 0.000000 13 C 5.827616 6.822781 0.000000 14 C 6.345653 7.625040 1.396796 0.000000 15 C 6.465680 6.923038 1.397321 2.399207 0.000000 16 C 7.361398 8.422513 2.422477 1.388662 2.772219 17 C 7.459122 7.783558 2.425050 2.776980 1.387876 18 C 7.866199 8.494730 2.798825 2.405063 2.402025 19 H 6.208204 7.840991 2.147541 1.083777 3.383085 20 H 6.432325 6.581019 2.155389 3.388499 1.085974 21 H 7.953634 9.174813 3.401517 2.146076 3.855077 22 H 8.110965 8.104802 3.403802 3.859646 2.146152 23 H 8.771460 9.292236 3.881743 3.386712 3.384024 24 H 3.355124 1.091322 7.050463 8.005471 7.058259 25 H 3.537741 1.089698 7.188283 7.945517 7.136542 26 C 1.529478 2.461436 7.178359 7.805437 7.723011 27 C 2.447221 1.532447 7.726486 8.396889 8.041340 28 H 6.514323 6.565691 6.147956 5.885028 6.050216 29 H 3.637251 2.834218 6.959343 7.327713 7.057938 30 H 3.873979 4.552032 2.675067 3.199453 2.966033 31 H 2.181351 3.435513 7.939676 8.451189 8.596003 32 H 2.161331 2.762204 7.210691 7.979319 7.726922 33 H 2.733532 2.162387 8.033774 8.553643 8.375205 34 H 1.091799 3.218236 6.106441 6.408049 6.791054 35 H 1.088542 3.612093 5.385087 5.881702 6.197150 36 H 5.658199 5.203413 7.412384 7.439443 7.382957 37 H 5.803722 6.309820 3.704845 3.449890 3.694539 38 H 3.425258 2.183937 8.680928 9.414969 8.945948 39 O 5.327972 7.150627 2.811622 3.110409 4.094311 40 H 4.909864 6.946001 3.639324 3.927795 4.902545 41 H 5.797093 6.686605 2.718241 3.907907 3.173735 16 17 18 19 20 16 C 0.000000 17 C 2.405452 0.000000 18 C 1.388701 1.389012 0.000000 19 H 2.143959 3.860740 3.385635 0.000000 20 H 3.858081 2.137039 3.380353 4.287523 0.000000 21 H 1.082875 3.386843 2.145869 2.468211 4.940915 22 H 3.387435 1.082667 2.147295 4.943406 2.457538 23 H 2.146239 2.146039 1.082930 4.279524 4.272749 24 H 8.851718 7.996272 8.847586 8.272880 6.559642 25 H 8.588186 7.835574 8.537528 8.252564 6.809491 26 C 8.838582 8.759290 9.274818 7.684546 7.541044 27 C 9.275506 8.946615 9.529066 8.431617 7.793689 28 H 5.533922 5.700871 5.436558 6.300860 6.573836 29 H 7.770265 7.506546 7.855142 7.546196 7.075129 30 H 3.871471 3.674109 4.076707 3.632084 3.264435 31 H 9.502466 9.625428 10.045495 8.212126 8.483047 32 H 9.092496 8.865686 9.494242 7.882615 7.427186 33 H 9.338186 9.166491 9.624577 8.557692 8.241498 34 H 7.314040 7.645790 7.886312 6.208675 6.903564 35 H 7.023329 7.285159 7.652994 5.625413 6.208335 36 H 7.453651 7.387414 7.427664 7.740573 7.644224 37 H 3.199675 3.455170 3.202394 4.012658 4.384951 38 H 10.309827 9.874850 10.522792 9.460399 8.614810 39 O 4.483612 5.217971 5.374061 2.650430 4.444989 40 H 5.304301 6.064074 6.229780 3.362552 5.173574 41 H 5.063388 4.522376 5.313078 4.178052 2.868740 21 22 23 24 25 21 H 0.000000 22 H 4.282073 0.000000 23 H 2.472001 2.473505 0.000000 24 H 9.682072 8.248075 9.675016 0.000000 25 H 9.323861 8.054408 9.240322 1.751942 0.000000 26 C 9.464648 9.329256 10.180323 2.909338 3.411151 27 C 9.931865 9.375954 10.350000 2.168025 2.209454 28 H 5.704601 5.987580 5.535170 7.402797 6.099309 29 H 8.292933 7.845123 8.433717 3.853421 2.311377 30 H 4.649370 4.352089 4.951562 5.039952 4.764958 31 H 10.047507 10.250526 10.947212 3.911755 4.287610 32 H 9.791684 9.411035 10.448111 2.792666 3.824167 33 H 9.906288 9.613075 10.382414 3.042297 2.429975 34 H 7.785746 8.330670 8.723369 4.080859 3.816549 35 H 7.603395 8.027133 8.617264 4.081702 4.505152 36 H 7.761823 7.645098 7.717017 6.150189 4.549321 37 H 3.622812 4.016587 3.626859 6.961166 6.177623 38 H 10.991663 10.252605 11.344882 2.408943 2.712228 39 O 5.056468 6.183638 6.418130 7.340675 7.858097 40 H 5.822546 7.018478 7.273410 7.142048 7.741065 41 H 5.989539 5.160676 6.362841 6.540433 7.329305 26 27 28 29 30 26 C 0.000000 27 C 1.528731 0.000000 28 H 7.665417 7.282911 0.000000 29 H 4.105151 3.243492 4.277043 0.000000 30 H 5.234776 5.467682 4.269970 4.286401 0.000000 31 H 1.091073 2.186527 8.248906 4.699280 6.047355 32 H 1.094045 2.157792 8.412253 4.939281 5.542951 33 H 2.146907 1.093554 6.797005 2.670432 5.608528 34 H 2.171287 2.803687 5.960153 3.244832 3.987445 35 H 2.202262 3.418754 6.993705 4.610251 3.885568 36 H 6.416672 5.685038 2.471698 2.455763 4.928753 37 H 7.183423 7.186842 2.486943 4.945638 2.445292 38 H 2.188068 1.091014 8.237852 4.071201 6.479881 39 O 6.550353 7.595474 7.940465 7.783689 4.130225 40 H 6.038787 7.214318 8.285804 7.717549 4.480027 41 H 6.770662 7.524466 8.317596 7.864991 4.158320 31 32 33 34 35 31 H 0.000000 32 H 1.761559 0.000000 33 H 2.467323 3.049927 0.000000 34 H 2.464906 3.063812 2.645320 0.000000 35 H 2.653987 2.462245 3.785396 1.768808 0.000000 36 H 6.914739 7.284917 5.001106 5.033910 6.452783 37 H 7.880793 7.699629 7.019661 5.529646 5.944201 38 H 2.593025 2.484983 1.761237 3.825887 4.302304 39 O 7.051015 6.428471 8.001653 5.713431 4.445934 40 H 6.436964 5.889840 7.636468 5.321266 3.927393 41 H 7.555055 6.390648 8.160131 6.489514 5.159331 36 37 38 39 40 36 H 0.000000 37 H 4.285995 0.000000 38 H 6.496029 8.220208 0.000000 39 O 8.750669 5.738182 8.483412 0.000000 40 H 8.867244 6.242263 8.064273 0.959664 0.000000 41 H 9.020897 6.069964 8.271975 2.596833 3.106820 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3932038 0.1911298 0.1430014 Leave Link 202 at Wed Feb 28 08:43:14 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1790.7068888816 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0028001576 Hartrees. Nuclear repulsion after empirical dispersion term = 1790.7040887240 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3456 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 385.764 Ang**2 GePol: Cavity volume = 485.268 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145230017 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1790.6895657223 Hartrees. Leave Link 301 at Wed Feb 28 08:43:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40971 LenP2D= 88377. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.88D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 08:43:17 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:43:17 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000035 -0.000084 0.000095 Rot= 1.000000 0.000005 0.000002 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18151603292 Leave Link 401 at Wed Feb 28 08:43:25 2018, MaxMem= 3087007744 cpu: 86.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1955 1776. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-09 for 1223 1209. Iteration 2 A*A^-1 deviation from unit magnitude is 1.13D-14 for 78. Iteration 2 A*A^-1 deviation from orthogonality is 8.22D-15 for 2551 630. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 2890. Iteration 2 A^-1*A deviation from orthogonality is 1.22D-15 for 2799 882. E= -1403.71765461207 DIIS: error= 7.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71765461207 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.96D-04 OVMax= 7.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.71766760415 Delta-E= -0.000012992081 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71766760415 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-01 0.108D+01 Coeff: -0.828D-01 0.108D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=7.80D-05 DE=-1.30D-05 OVMax= 2.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.07D+00 E= -1403.71766815253 Delta-E= -0.000000548378 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71766815253 IErMin= 3 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.401D+00 0.646D+00 Coeff: -0.462D-01 0.401D+00 0.646D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=1.01D-04 DE=-5.48D-07 OVMax= 5.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 1.00D+00 1.09D+00 8.58D-01 E= -1403.71766822488 Delta-E= -0.000000072353 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71766822488 IErMin= 4 ErrMin= 4.19D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 9.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02-0.647D-01 0.273D+00 0.793D+00 Coeff: -0.182D-02-0.647D-01 0.273D+00 0.793D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.85D-05 DE=-7.24D-08 OVMax= 2.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.09D+00 9.88D-01 8.92D-01 E= -1403.71766824145 Delta-E= -0.000000016574 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71766824145 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.429D-01 0.652D-01 0.280D+00 0.696D+00 Coeff: 0.163D-02-0.429D-01 0.652D-01 0.280D+00 0.696D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=2.47D-06 DE=-1.66D-08 OVMax= 8.56D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.09D+00 1.00D+00 9.29D-01 9.72D-01 E= -1403.71766824224 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71766824224 IErMin= 6 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 7.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-03-0.134D-01 0.217D-02 0.490D-01 0.339D+00 0.623D+00 Coeff: 0.951D-03-0.134D-01 0.217D-02 0.490D-01 0.339D+00 0.623D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.96D-06 DE=-7.87D-10 OVMax= 4.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.09D+00 1.01D+00 9.44D-01 1.04D+00 CP: 9.68D-01 E= -1403.71766824243 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71766824243 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03 0.163D-02-0.959D-02-0.264D-01 0.107D-01 0.225D+00 Coeff-Com: 0.799D+00 Coeff: 0.114D-03 0.163D-02-0.959D-02-0.264D-01 0.107D-01 0.225D+00 Coeff: 0.799D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=5.56D-07 DE=-1.93D-10 OVMax= 1.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.09D+00 1.01D+00 9.46D-01 1.07D+00 CP: 1.07D+00 9.58D-01 E= -1403.71766824244 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71766824244 IErMin= 8 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-04 0.187D-02-0.374D-02-0.143D-01-0.283D-01 0.281D-01 Coeff-Com: 0.297D+00 0.720D+00 Coeff: -0.475D-04 0.187D-02-0.374D-02-0.143D-01-0.283D-01 0.281D-01 Coeff: 0.297D+00 0.720D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=2.09D-07 DE=-6.82D-12 OVMax= 4.42D-07 Error on total polarization charges = 0.00987 SCF Done: E(RM062X) = -1403.71766824 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398875218717D+03 PE=-6.882554610274D+03 EE= 2.289272157592D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 08:56:45 2018, MaxMem= 3087007744 cpu: 9527.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:56:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48019181D+02 Leave Link 801 at Wed Feb 28 08:56:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:56:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:56:46 2018, MaxMem= 3087007744 cpu: 3.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:56:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:56:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40971 LenP2D= 88377. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 08:57:06 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:57:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:00:58 2018, MaxMem= 3087007744 cpu: 2789.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19720174D+00-2.79756497D-01 1.96642168D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002692689 0.002110070 0.000119103 2 6 0.000797229 0.000472264 -0.000011608 3 6 0.000635573 -0.000051471 -0.000052539 4 6 0.000698681 0.000147967 -0.000098523 5 6 0.000487890 -0.000525273 -0.000106447 6 6 0.000534771 -0.000374542 -0.000150749 7 6 0.000456701 -0.000572635 -0.000144001 8 8 -0.002618398 -0.000778336 -0.002470154 9 14 -0.003785473 0.000104274 -0.000925327 10 1 -0.000138776 -0.000052209 -0.000094912 11 6 0.000664683 0.000498768 0.000851410 12 6 0.001531524 -0.000592462 0.000886296 13 6 -0.000407864 0.000066596 -0.000090881 14 6 -0.000152982 0.000045516 0.000093494 15 6 -0.000321521 0.000073745 -0.000108130 16 6 0.000167137 -0.000016610 0.000172101 17 6 0.000021562 0.000000945 -0.000014794 18 6 0.000246584 -0.000028406 0.000128968 19 1 -0.000022674 0.000005698 0.000012479 20 1 -0.000045629 0.000011509 -0.000015548 21 1 0.000026905 -0.000004872 0.000020680 22 1 0.000007453 -0.000000023 -0.000005418 23 1 0.000039385 -0.000004852 0.000015236 24 1 0.000219031 -0.000029039 0.000099183 25 1 0.000107889 -0.000113862 0.000110325 26 6 0.000452680 -0.000097495 0.000695110 27 6 0.000805063 -0.000792743 0.000664596 28 1 0.000027617 -0.000068521 -0.000013868 29 1 0.000051288 -0.000006332 -0.000002085 30 1 0.000064117 0.000030638 -0.000005847 31 1 -0.000010908 -0.000012172 0.000049490 32 1 0.000053446 0.000008094 0.000061324 33 1 0.000045184 -0.000086887 0.000042330 34 1 0.000068056 0.000071062 0.000101382 35 1 0.000047974 0.000021481 0.000092793 36 1 0.000031094 -0.000067116 -0.000010359 37 1 0.000039003 -0.000045351 -0.000013344 38 1 0.000064217 -0.000088217 0.000049935 39 8 -0.003340722 0.000967114 0.000379700 40 1 -0.000103714 -0.000243683 -0.000311449 41 1 -0.000136765 0.000017367 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785473 RMS 0.000722624 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:00:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 300 Point Number: 40 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.957137 -0.157669 -1.235727 2 6 1.846930 -0.403923 0.577554 3 6 2.898854 -0.823247 1.389985 4 6 0.625448 -0.093237 1.178105 5 6 2.735471 -0.911640 2.766028 6 6 0.454638 -0.194225 2.551340 7 6 1.514959 -0.596194 3.350189 8 8 -0.885073 0.039340 -1.861226 9 14 -2.383531 0.598785 -1.575841 10 1 -0.058459 0.547138 -1.830361 11 6 1.832590 -1.869484 -1.962391 12 6 3.755655 0.006366 -1.665982 13 6 -2.724468 1.052850 0.194988 14 6 -3.363378 0.162394 1.060968 15 6 -2.335749 2.299009 0.693477 16 6 -3.613078 0.509581 2.382139 17 6 -2.573106 2.647438 2.015770 18 6 -3.217890 1.752253 2.859720 19 1 -3.678527 -0.806181 0.690676 20 1 -1.843541 3.013950 0.040842 21 1 -4.118430 -0.187226 3.039175 22 1 -2.263899 3.616737 2.385931 23 1 -3.414550 2.024745 3.889191 24 1 3.819305 0.795707 -2.416897 25 1 4.355560 0.329384 -0.815562 26 6 2.985306 -1.937031 -2.965380 27 6 4.201258 -1.332847 -2.262927 28 1 1.395091 -0.662136 4.424103 29 1 3.858367 -1.074503 0.952026 30 1 -0.202974 0.241554 0.568954 31 1 3.169742 -2.960006 -3.296963 32 1 2.741221 -1.343925 -3.851711 33 1 4.516395 -2.007487 -1.462047 34 1 1.958278 -2.618147 -1.177706 35 1 0.853525 -2.008653 -2.417351 36 1 3.565582 -1.227392 3.385475 37 1 -0.504199 0.056787 2.988578 38 1 5.048577 -1.209118 -2.938984 39 8 -3.357991 -0.667612 -1.936649 40 1 -3.006585 -1.300388 -2.566778 41 1 -2.646317 1.782095 -2.422440 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11635 NET REACTION COORDINATE UP TO THIS POINT = 4.64873 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. Point Number 41 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:00:59 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.959923 -0.155529 -1.235582 2 6 0 1.849083 -0.402629 0.577531 3 6 0 2.900571 -0.823352 1.389841 4 6 0 0.627335 -0.092785 1.177840 5 6 0 2.736779 -0.913067 2.765729 6 6 0 0.456072 -0.195221 2.550932 7 6 0 1.516171 -0.597788 3.349782 8 8 0 -0.890236 0.037838 -1.866162 9 14 0 -2.387848 0.598894 -1.576918 10 1 0 -0.063519 0.545147 -1.833542 11 6 0 1.834342 -1.868145 -1.960160 12 6 0 3.759707 0.004841 -1.663658 13 6 0 -2.725570 1.053012 0.194723 14 6 0 -3.363802 0.162505 1.061200 15 6 0 -2.336618 2.299181 0.693148 16 6 0 -3.612622 0.509533 2.382585 17 6 0 -2.573044 2.647432 2.015691 18 6 0 -3.217209 1.752173 2.860041 19 1 0 -3.679297 -0.806015 0.691065 20 1 0 -1.845047 3.014311 0.040257 21 1 0 -4.117527 -0.187383 3.039851 22 1 0 -2.263650 3.616729 2.385702 23 1 0 -3.413219 2.024584 3.889660 24 1 0 3.826408 0.794717 -2.413735 25 1 0 4.359010 0.325781 -0.812035 26 6 0 2.986550 -1.937300 -2.963496 27 6 0 4.203407 -1.334939 -2.261086 28 1 0 1.395967 -0.664513 4.423608 29 1 0 3.860086 -1.074652 0.951941 30 1 0 -0.200931 0.242623 0.568668 31 1 0 3.169437 -2.960489 -3.295269 32 1 0 2.743083 -1.343712 -3.849685 33 1 0 4.517853 -2.010291 -1.460548 34 1 0 1.960354 -2.615735 -1.174517 35 1 0 0.855019 -2.007757 -2.414397 36 1 0 3.566613 -1.229652 3.385121 37 1 0 -0.502913 0.055292 2.988127 38 1 0 5.050750 -1.211993 -2.937241 39 8 0 -3.364468 -0.666231 -1.936257 40 1 0 -3.015288 -1.298793 -2.568872 41 1 0 -2.650946 1.782787 -2.422540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833228 0.000000 3 C 2.867691 1.393729 0.000000 4 C 2.757595 1.396081 2.397138 0.000000 5 C 4.145824 2.415939 1.388504 2.764780 0.000000 6 C 4.074412 2.424419 2.778175 1.387518 2.400639 7 C 4.627966 2.798980 2.410147 2.400498 1.389389 8 O 2.925480 3.697232 5.070841 3.403826 5.959352 9 Si 4.425921 4.857601 6.228308 4.142275 6.885232 10 H 2.223246 3.220187 4.587900 3.154784 5.578652 11 C 1.863823 2.930500 3.667553 3.802079 4.905160 12 C 1.856931 2.973121 3.278395 4.230295 4.637716 13 C 5.045809 4.815900 6.050001 3.677138 6.349236 14 C 5.806755 5.265689 6.349983 4.000994 6.424902 15 C 5.310920 4.983296 6.137079 3.839460 6.352440 16 C 6.677327 5.824129 6.721890 4.448757 6.518089 17 C 6.243009 5.561150 6.511413 4.295721 6.436920 18 C 6.871401 5.959894 6.798680 4.584124 6.523984 19 H 5.994656 5.544240 6.616891 4.392349 6.744013 20 H 5.114044 5.060706 6.250594 4.130475 6.621604 21 H 7.430730 6.458312 7.237451 5.098015 6.898063 22 H 6.721770 6.028209 6.882967 4.855639 6.757793 23 H 7.738969 6.674832 7.363679 5.306911 6.907639 24 H 2.403077 3.780360 4.235861 4.890923 5.561535 25 H 2.483278 2.959934 2.880245 4.249729 4.119075 26 C 2.685956 4.023421 4.494420 5.110654 5.825415 27 C 2.734208 3.803918 3.910035 5.114435 5.253365 28 H 5.709951 3.881520 3.390103 3.384180 2.146652 29 H 3.039846 2.153121 1.084241 3.386114 2.139570 30 H 2.843085 2.149183 3.380819 1.081487 3.846145 31 H 3.684160 4.825408 5.156539 5.890221 6.412084 32 H 2.976349 4.613579 5.267657 5.596178 6.629419 33 H 3.167610 3.722993 3.485562 5.076814 4.715670 34 H 2.460964 2.824870 3.266891 3.698080 4.362047 35 H 2.457879 3.537829 4.478763 4.077146 5.618992 36 H 5.008601 3.393587 2.142390 3.847585 1.082819 37 H 4.893845 3.398904 3.861377 2.139282 3.388626 38 H 3.683065 4.822796 4.847469 6.144356 6.161793 39 O 5.394525 5.793939 7.094951 5.095187 7.706803 40 H 5.276120 5.862173 7.134062 5.362929 7.854491 41 H 5.140627 5.833244 7.221187 5.218010 7.950682 6 7 8 9 10 6 C 0.000000 7 C 1.387095 0.000000 8 O 4.623590 5.779351 0.000000 9 Si 5.075199 6.398889 1.625204 0.000000 10 H 4.476800 5.537922 0.970509 2.339070 0.000000 11 C 5.004823 5.469051 3.326399 4.905104 3.072765 12 C 5.358806 5.525504 4.654468 6.176800 3.864952 13 C 4.151223 5.538222 2.940456 1.859836 3.385012 14 C 4.115666 5.443326 3.834517 2.846504 4.406565 15 C 4.180015 5.504009 3.708877 2.836688 3.824628 16 C 4.132709 5.335368 5.068109 4.145565 5.511182 17 C 4.188402 5.388222 4.970977 4.139763 5.053110 18 C 4.169039 5.307264 5.539923 4.658808 5.782076 19 H 4.575308 5.839950 3.876901 2.964010 4.612280 20 H 4.679716 5.941213 3.661351 2.957047 3.575156 21 H 4.599664 5.657124 5.876657 4.992452 6.381344 22 H 4.685633 5.742704 5.724778 4.982480 5.663675 23 H 4.657374 5.609562 6.591062 5.741729 6.794429 24 H 6.081699 6.363520 4.808267 6.273403 3.940868 25 H 5.178216 5.124006 5.361780 6.795567 4.544267 26 C 6.312454 6.619198 4.487179 6.102379 4.091730 27 C 6.204595 6.264701 5.290150 6.903076 4.682327 28 H 2.147220 1.082591 6.729133 7.205537 6.537989 29 H 3.862316 3.386884 5.634261 6.944967 5.077139 30 H 2.133713 3.374807 2.538795 3.084328 2.425081 31 H 7.013353 7.243780 5.245308 6.819484 4.987798 32 H 6.893283 7.341256 4.363949 5.938489 3.938227 33 H 5.990369 5.843333 5.797135 7.383095 5.259121 34 H 4.690493 4.973801 3.955463 5.422420 3.810716 35 H 5.300843 5.970837 2.744255 4.244078 2.774603 36 H 3.382512 2.145883 7.003286 7.963731 6.600168 37 H 1.083304 2.152675 4.869748 4.968714 4.866366 38 H 7.229449 7.238588 6.164787 7.775766 5.519188 39 O 5.912126 7.194966 2.573412 1.638125 3.517705 40 H 6.283359 7.487055 2.606957 2.231338 3.557213 41 H 6.188820 7.506777 2.540571 1.478478 2.928045 11 12 13 14 15 11 C 0.000000 12 C 2.702410 0.000000 13 C 5.828334 6.827230 0.000000 14 C 6.346089 7.628505 1.396826 0.000000 15 C 6.465567 6.927028 1.397372 2.399157 0.000000 16 C 7.360856 8.424846 2.422595 1.388668 2.772223 17 C 7.458075 7.786183 2.425152 2.776908 1.387910 18 C 7.865062 8.496728 2.799010 2.405071 2.402100 19 H 6.209455 7.844806 2.147541 1.083774 3.383051 20 H 6.432569 6.585857 2.155429 3.388472 1.085965 21 H 7.952976 9.176643 3.401599 2.146063 3.855081 22 H 8.109494 8.107027 3.403881 3.859573 2.146159 23 H 8.769870 9.293523 3.881929 3.386735 3.384104 24 H 3.356320 1.091315 7.056854 8.010866 7.063924 25 H 3.536305 1.089692 7.192615 7.948427 7.140821 26 C 1.529395 2.461557 7.179459 7.806044 7.723661 27 C 2.446903 1.532580 7.729427 8.398963 8.044021 28 H 6.511021 6.564305 6.149832 5.886013 6.052438 29 H 3.635052 2.831384 6.962126 7.329874 7.060373 30 H 3.872034 4.552634 2.677755 3.201993 2.967506 31 H 2.181332 3.435658 7.939732 8.450747 8.595827 32 H 2.161283 2.762396 7.211636 7.979945 7.727313 33 H 2.733322 2.162589 8.036848 8.555743 8.378170 34 H 1.091790 3.216263 6.106752 6.408096 6.790328 35 H 1.088529 3.612668 5.384834 5.881179 6.196217 36 H 5.655127 5.201099 7.414901 7.441059 7.385629 37 H 5.800682 6.309642 3.706583 3.450975 3.696544 38 H 3.424982 2.183916 8.683928 9.417083 8.948814 39 O 5.335990 7.160902 2.811594 3.109911 4.094376 40 H 4.920732 6.958408 3.640382 3.928648 4.903752 41 H 5.801801 6.695780 2.718125 3.907674 3.173795 16 17 18 19 20 16 C 0.000000 17 C 2.405400 0.000000 18 C 1.388694 1.389016 0.000000 19 H 2.143910 3.860664 3.385603 0.000000 20 H 3.858074 2.137035 3.380385 4.287530 0.000000 21 H 1.082876 3.386814 2.145876 2.468106 4.940908 22 H 3.387389 1.082668 2.147287 4.943330 2.457489 23 H 2.146257 2.146065 1.082933 4.279497 4.272778 24 H 8.855799 8.000335 8.851100 8.278751 6.566131 25 H 8.589894 7.838333 8.539194 8.255583 6.815051 26 C 8.838361 8.759061 9.274288 7.685644 7.542235 27 C 9.276641 8.948207 9.530045 8.433978 7.797177 28 H 5.534449 5.702640 5.437509 6.301603 6.576602 29 H 7.771599 7.508039 7.856201 7.548676 7.078088 30 H 3.873134 3.674766 4.077630 3.635059 3.265669 31 H 9.501336 9.624508 10.044216 8.212050 8.483456 32 H 9.092342 8.865273 9.493682 7.883812 7.427984 33 H 9.339368 9.168394 9.625736 8.559964 8.245334 34 H 7.312888 7.643956 7.884380 6.209762 6.903201 35 H 7.021937 7.283412 7.651132 5.625665 6.207806 36 H 7.454613 7.389351 7.428811 7.742132 7.647575 37 H 3.200517 3.456916 3.203625 4.013447 4.387147 38 H 10.311072 9.876686 10.523968 9.462724 8.618536 39 O 4.482900 5.217720 5.373531 2.649807 4.445406 40 H 5.305070 6.065187 6.230752 3.363173 5.174928 41 H 5.063123 4.522341 5.312933 4.177791 2.869058 21 22 23 24 25 21 H 0.000000 22 H 4.282060 0.000000 23 H 2.472048 2.473524 0.000000 24 H 9.685671 8.251494 9.677683 0.000000 25 H 9.324808 8.057015 9.241180 1.751859 0.000000 26 C 9.464159 9.328760 10.179357 2.910586 3.410860 27 C 9.932511 9.377339 10.350414 2.168148 2.209515 28 H 5.704477 5.989565 5.535757 7.401733 6.096906 29 H 8.293910 7.846328 8.434241 3.850123 2.306891 30 H 4.650955 4.352128 4.952087 5.041725 4.765114 31 H 10.046080 10.249471 10.945570 3.912835 4.287319 32 H 9.791363 9.410282 10.447149 2.794355 3.824362 33 H 9.906885 9.614872 10.383007 3.042158 2.429616 34 H 7.784500 8.328324 8.720880 4.080318 3.812802 35 H 7.601895 8.025079 8.615031 4.084484 4.504544 36 H 7.762187 7.647105 7.717685 6.147544 4.545699 37 H 3.623121 4.018326 3.627775 6.962031 6.176786 38 H 10.992396 10.254303 11.345518 2.408310 2.712887 39 O 5.055497 6.183436 6.417490 7.353302 7.867660 40 H 5.823053 7.019624 7.274326 7.156511 7.752805 41 H 5.989169 5.160672 6.362656 6.552287 7.338670 26 27 28 29 30 26 C 0.000000 27 C 1.528712 0.000000 28 H 7.662848 7.281231 0.000000 29 H 4.103397 3.241783 4.276981 0.000000 30 H 5.233381 5.467578 4.270075 4.286487 0.000000 31 H 1.091071 2.186558 8.246075 4.698102 6.045602 32 H 1.094054 2.157839 8.409721 4.937175 5.541256 33 H 2.146874 1.093543 6.795629 2.669865 5.608944 34 H 2.171128 2.802206 5.955233 3.241256 3.984979 35 H 2.202248 3.418756 6.989652 4.607965 3.883029 36 H 6.414216 5.682979 2.471748 2.455711 4.928933 37 H 7.181127 7.185849 2.486859 4.945562 2.445418 38 H 2.188078 1.091004 8.236459 4.069678 6.479773 39 O 6.557916 7.604303 7.944157 7.791192 4.136258 40 H 6.048593 7.225345 8.291940 7.727686 4.487842 41 H 6.775916 7.531829 8.320848 7.870553 4.161971 31 32 33 34 35 31 H 0.000000 32 H 1.761568 0.000000 33 H 2.467245 3.049936 0.000000 34 H 2.465426 3.063859 2.643705 0.000000 35 H 2.653330 2.462883 3.784994 1.768814 0.000000 36 H 6.912391 7.282419 4.999476 5.029075 6.449232 37 H 7.877953 7.697361 7.018934 5.525367 5.940321 38 H 2.593214 2.485001 1.761215 3.824687 4.302414 39 O 7.057085 6.436021 8.010229 5.721411 4.453357 40 H 6.445131 5.899266 7.647406 5.332502 3.937737 41 H 7.558914 6.395880 8.167284 6.493739 5.163340 36 37 38 39 40 36 H 0.000000 37 H 4.285992 0.000000 38 H 6.494246 8.219438 0.000000 39 O 8.756391 5.740962 8.492097 0.000000 40 H 8.875598 6.247065 8.074912 0.960345 0.000000 41 H 9.025616 6.072363 8.279477 2.596781 3.106491 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3929479 0.1909665 0.1428815 Leave Link 202 at Wed Feb 28 09:00:59 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1790.2189633571 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027989270 Hartrees. Nuclear repulsion after empirical dispersion term = 1790.2161644301 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 385.934 Ang**2 GePol: Cavity volume = 485.462 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145221587 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1790.2016422715 Hartrees. Leave Link 301 at Wed Feb 28 09:01:00 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40968 LenP2D= 88366. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.88D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 09:01:02 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:01:03 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 -0.000080 0.000076 Rot= 1.000000 0.000003 0.000004 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18165342720 Leave Link 401 at Wed Feb 28 09:01:10 2018, MaxMem= 3087007744 cpu: 86.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 8.99D-15 for 1818 356. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 9.32D-11 for 1215 1211. E= -1403.71787220046 DIIS: error= 7.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71787220046 IErMin= 1 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=4.90D-04 OVMax= 7.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -1403.71788596935 Delta-E= -0.000013768897 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71788596935 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-01 0.108D+01 Coeff: -0.840D-01 0.108D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.30D-04 DE=-1.38D-05 OVMax= 1.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 E= -1403.71788652743 Delta-E= -0.000000558082 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71788652743 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.491D+00 0.566D+00 Coeff: -0.565D-01 0.491D+00 0.566D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=1.10D-04 DE=-5.58D-07 OVMax= 6.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.62D-07 CP: 1.00D+00 1.09D+00 7.62D-01 E= -1403.71788666112 Delta-E= -0.000000133688 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71788666112 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04-0.746D-01 0.169D+00 0.906D+00 Coeff: -0.435D-04-0.746D-01 0.169D+00 0.906D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=4.07D-05 DE=-1.34D-07 OVMax= 2.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.09D+00 8.95D-01 9.61D-01 E= -1403.71788667557 Delta-E= -0.000000014451 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71788667557 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.469D-01 0.411D-01 0.340D+00 0.664D+00 Coeff: 0.204D-02-0.469D-01 0.411D-01 0.340D+00 0.664D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=3.50D-06 DE=-1.45D-08 OVMax= 8.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.09D+00 9.07D-01 9.85D-01 9.78D-01 E= -1403.71788667638 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71788667638 IErMin= 6 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 8.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-03-0.127D-01-0.255D-02 0.430D-01 0.319D+00 0.652D+00 Coeff: 0.960D-03-0.127D-01-0.255D-02 0.430D-01 0.319D+00 0.652D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.75D-06 DE=-8.06D-10 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.09D+00 9.11D-01 9.97D-01 1.05D+00 CP: 9.29D-01 E= -1403.71788667653 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71788667653 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-04 0.253D-02-0.710D-02-0.358D-01 0.917D-02 0.218D+00 Coeff-Com: 0.813D+00 Coeff: 0.403D-04 0.253D-02-0.710D-02-0.358D-01 0.917D-02 0.218D+00 Coeff: 0.813D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=7.27D-07 DE=-1.51D-10 OVMax= 1.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 1.09D+00 9.12D-01 9.98D-01 1.08D+00 CP: 1.02D+00 9.93D-01 E= -1403.71788667660 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.71788667660 IErMin= 8 ErrMin= 4.40D-08 ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-04 0.218D-02-0.286D-02-0.189D-01-0.221D-01 0.430D-01 Coeff-Com: 0.356D+00 0.643D+00 Coeff: -0.619D-04 0.218D-02-0.286D-02-0.189D-01-0.221D-01 0.430D-01 Coeff: 0.356D+00 0.643D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=1.71D-07 DE=-7.09D-11 OVMax= 3.66D-07 Error on total polarization charges = 0.00987 SCF Done: E(RM062X) = -1403.71788668 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398870278579D+03 PE=-6.881571695601D+03 EE= 2.288781888074D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 09:14:33 2018, MaxMem= 3087007744 cpu: 9572.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:14:33 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47909633D+02 Leave Link 801 at Wed Feb 28 09:14:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:14:33 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:14:33 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:14:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:14:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40968 LenP2D= 88366. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 09:14:54 2018, MaxMem= 3087007744 cpu: 237.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:14:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:18:47 2018, MaxMem= 3087007744 cpu: 2793.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19497276D+00-2.79847563D-01 1.97548890D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002555601 0.001967761 0.000144348 2 6 0.000779375 0.000469289 -0.000002871 3 6 0.000624831 -0.000025303 -0.000048615 4 6 0.000686521 0.000180494 -0.000088631 5 6 0.000475456 -0.000514140 -0.000107955 6 6 0.000520106 -0.000352901 -0.000144936 7 6 0.000436913 -0.000588315 -0.000147809 8 8 -0.002467967 -0.000701867 -0.002338083 9 14 -0.003588869 0.000088975 -0.000886733 10 1 -0.000162217 -0.000066960 -0.000089631 11 6 0.000628828 0.000485540 0.000788701 12 6 0.001437627 -0.000534754 0.000818816 13 6 -0.000392922 0.000048371 -0.000093750 14 6 -0.000153378 0.000033139 0.000086602 15 6 -0.000313370 0.000051721 -0.000125749 16 6 0.000170473 -0.000020589 0.000163388 17 6 0.000025406 -0.000005486 -0.000037503 18 6 0.000256239 -0.000029791 0.000113135 19 1 -0.000022907 0.000003693 0.000011857 20 1 -0.000044663 0.000010151 -0.000018134 21 1 0.000027855 -0.000004577 0.000019580 22 1 0.000007845 -0.000000446 -0.000008578 23 1 0.000041338 -0.000005024 0.000012590 24 1 0.000208559 -0.000032661 0.000094483 25 1 0.000103517 -0.000104858 0.000102213 26 6 0.000457169 -0.000103984 0.000685847 27 6 0.000767979 -0.000744571 0.000679206 28 1 0.000024875 -0.000073944 -0.000013035 29 1 0.000051711 -0.000003976 -0.000001377 30 1 0.000065640 0.000034974 -0.000003401 31 1 -0.000006063 -0.000015691 0.000050153 32 1 0.000056021 0.000006573 0.000058766 33 1 0.000042216 -0.000081724 0.000048295 34 1 0.000062232 0.000062148 0.000100303 35 1 0.000034763 0.000018390 0.000077075 36 1 0.000030186 -0.000067515 -0.000009113 37 1 0.000038215 -0.000043896 -0.000012786 38 1 0.000066376 -0.000088348 0.000052523 39 8 -0.003046772 0.000511689 -0.000068531 40 1 -0.000354366 0.000215605 0.000149126 41 1 -0.000130379 0.000022808 -0.000009788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588869 RMS 0.000676903 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:18:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 300 Point Number: 41 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.959923 -0.155529 -1.235582 2 6 1.849083 -0.402629 0.577531 3 6 2.900571 -0.823352 1.389841 4 6 0.627335 -0.092785 1.177840 5 6 2.736779 -0.913067 2.765729 6 6 0.456072 -0.195221 2.550932 7 6 1.516171 -0.597788 3.349782 8 8 -0.890236 0.037838 -1.866162 9 14 -2.387848 0.598894 -1.576918 10 1 -0.063519 0.545147 -1.833542 11 6 1.834342 -1.868145 -1.960160 12 6 3.759707 0.004841 -1.663658 13 6 -2.725570 1.053012 0.194723 14 6 -3.363802 0.162505 1.061200 15 6 -2.336618 2.299181 0.693148 16 6 -3.612622 0.509533 2.382585 17 6 -2.573044 2.647432 2.015691 18 6 -3.217209 1.752173 2.860041 19 1 -3.679297 -0.806015 0.691065 20 1 -1.845047 3.014311 0.040257 21 1 -4.117527 -0.187383 3.039851 22 1 -2.263650 3.616729 2.385702 23 1 -3.413219 2.024584 3.889660 24 1 3.826408 0.794717 -2.413735 25 1 4.359010 0.325781 -0.812035 26 6 2.986550 -1.937300 -2.963496 27 6 4.203407 -1.334939 -2.261086 28 1 1.395967 -0.664513 4.423608 29 1 3.860086 -1.074652 0.951941 30 1 -0.200931 0.242623 0.568668 31 1 3.169437 -2.960489 -3.295269 32 1 2.743083 -1.343712 -3.849685 33 1 4.517853 -2.010291 -1.460548 34 1 1.960354 -2.615735 -1.174517 35 1 0.855019 -2.007757 -2.414397 36 1 3.566613 -1.229652 3.385121 37 1 -0.502913 0.055292 2.988127 38 1 5.050750 -1.211993 -2.937241 39 8 -3.364468 -0.666231 -1.936257 40 1 -3.015288 -1.298793 -2.568872 41 1 -2.650946 1.782787 -2.422540 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11641 NET REACTION COORDINATE UP TO THIS POINT = 4.76515 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. Point Number 42 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:18:47 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.962669 -0.153435 -1.235414 2 6 0 1.851280 -0.401294 0.577533 3 6 0 2.902341 -0.823396 1.389710 4 6 0 0.629285 -0.092230 1.177606 5 6 0 2.738118 -0.914511 2.765431 6 6 0 0.457540 -0.196196 2.550539 7 6 0 1.517391 -0.599477 3.349368 8 8 0 -0.895401 0.036360 -1.871015 9 14 0 -2.392157 0.598997 -1.577986 10 1 0 -0.068645 0.543173 -1.836603 11 6 0 1.836059 -1.866828 -1.957987 12 6 0 3.763676 0.003382 -1.661408 13 6 0 -2.726676 1.053122 0.194455 14 6 0 -3.364232 0.162579 1.061442 15 6 0 -2.337495 2.299305 0.692773 16 6 0 -3.612127 0.509466 2.383044 17 6 0 -2.572963 2.647408 2.015558 18 6 0 -3.216465 1.752083 2.860345 19 1 0 -3.680095 -0.805884 0.691475 20 1 0 -1.846578 3.014615 0.039597 21 1 0 -4.116573 -0.187545 3.040558 22 1 0 -2.263380 3.616715 2.385385 23 1 0 -3.411792 2.024427 3.890110 24 1 0 3.833336 0.793676 -2.410749 25 1 0 4.362399 0.322387 -0.808660 26 6 0 2.987855 -1.937607 -2.961562 27 6 0 4.205548 -1.337004 -2.259140 28 1 0 1.396812 -0.667105 4.423096 29 1 0 3.861865 -1.074727 0.951874 30 1 0 -0.198802 0.243879 0.568440 31 1 0 3.169250 -2.961019 -3.293480 32 1 0 2.745070 -1.343571 -3.847653 33 1 0 4.519231 -2.012986 -1.458847 34 1 0 1.962328 -2.613395 -1.171390 35 1 0 0.856503 -2.006926 -2.411639 36 1 0 3.567655 -1.231958 3.384780 37 1 0 -0.501592 0.053818 2.987695 38 1 0 5.052982 -1.214933 -2.935335 39 8 0 -3.371098 -0.664715 -1.936125 40 1 0 -3.024008 -1.297589 -2.568986 41 1 0 -2.655450 1.783496 -2.422705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833199 0.000000 3 C 2.867596 1.393747 0.000000 4 C 2.757595 1.396023 2.397160 0.000000 5 C 4.145759 2.415941 1.388481 2.764871 0.000000 6 C 4.074394 2.424321 2.778122 1.387534 2.400665 7 C 4.627900 2.798898 2.410080 2.400538 1.389390 8 O 2.934037 3.705561 5.078814 3.411055 5.966846 9 Si 4.432609 4.863496 6.233950 4.147312 6.890261 10 H 2.230007 3.225861 4.593840 3.158528 5.584038 11 C 1.863828 2.928631 3.665076 3.799664 4.902172 12 C 1.857333 2.972184 3.276397 4.230077 4.635860 13 C 5.048789 4.818688 6.052751 3.679795 6.351809 14 C 5.809587 5.268177 6.352153 4.003324 6.426693 15 C 5.312744 4.985213 6.139451 3.841391 6.355027 16 C 6.679148 5.825647 6.723208 4.450246 6.519167 17 C 6.243837 5.562052 6.512842 4.296763 6.438723 18 C 6.872385 5.960730 6.799680 4.585072 6.525089 19 H 5.998282 5.547322 6.619389 4.395041 6.745854 20 H 5.115913 5.062802 6.253428 4.132487 6.624775 21 H 7.432516 6.459679 7.238423 5.099298 6.898620 22 H 6.721883 6.028528 6.884085 4.856183 6.759544 23 H 7.739439 6.675119 7.364127 5.307374 6.908231 24 H 2.403711 3.779726 4.233811 4.891530 5.559698 25 H 2.483391 2.958203 2.877050 4.248918 4.116106 26 C 2.685863 4.022096 4.492477 5.108912 5.823018 27 C 2.734841 3.803267 3.908484 5.113741 5.251491 28 H 5.709886 3.881437 3.390056 3.384196 2.146664 29 H 3.039729 2.153160 1.084229 3.386123 2.139501 30 H 2.843186 2.149224 3.380924 1.081564 3.846315 31 H 3.684291 4.824311 5.154895 5.888292 6.409717 32 H 2.975293 4.611834 5.265481 5.594250 6.626992 33 H 3.169204 3.723218 3.484786 5.076600 4.714184 34 H 2.460792 2.822136 3.262967 3.694734 4.357363 35 H 2.458157 3.535927 4.476209 4.074355 5.615683 36 H 5.008531 3.393610 2.142399 3.847677 1.082820 37 H 4.893894 3.398826 3.861324 2.139307 3.388626 38 H 3.683278 4.822151 4.846088 6.143765 6.160161 39 O 5.403840 5.801819 7.102282 5.101581 7.712947 40 H 5.287197 5.871316 7.142671 5.369953 7.861606 41 H 5.146688 5.838266 7.226302 5.222076 7.955286 6 7 8 9 10 6 C 0.000000 7 C 1.387101 0.000000 8 O 4.629760 5.786040 0.000000 9 Si 5.079156 6.403103 1.625640 0.000000 10 H 4.480017 5.542153 0.970345 2.338527 0.000000 11 C 5.001813 5.465871 3.330249 4.909430 3.074205 12 C 5.358253 5.524230 4.663906 6.185143 3.874113 13 C 4.153451 5.540457 2.941691 1.860021 3.383840 14 C 4.117289 5.444776 3.835410 2.846396 4.405044 15 C 4.182229 5.506412 3.711276 2.837320 3.824843 16 C 4.133787 5.336243 5.069659 4.145611 5.510246 17 C 4.190016 5.390019 4.973655 4.140319 5.053569 18 C 4.170141 5.308330 5.542275 4.659170 5.782002 19 H 4.576883 5.841306 3.876887 2.963600 4.610174 20 H 4.682211 5.944118 3.664039 2.957946 3.576198 21 H 4.600293 5.657438 5.877894 4.992315 6.380154 22 H 4.687107 5.744542 5.727762 4.983123 5.664689 23 H 4.658041 5.610180 6.593573 5.742088 6.794555 24 H 6.081959 6.362659 4.819314 6.283960 3.951943 25 H 5.176976 5.121826 5.371673 6.803853 4.554072 26 C 6.310172 6.616699 4.490602 6.106814 4.094142 27 C 6.203388 6.263026 5.296834 6.909543 4.688532 28 H 2.147198 1.082592 6.735351 7.209181 6.541879 29 H 3.862250 3.386798 5.642233 6.950851 5.083514 30 H 2.133816 3.374927 2.545438 3.089346 2.427086 31 H 7.010719 7.241060 5.246815 6.822454 4.988569 32 H 6.891018 7.338800 4.366272 5.942732 3.939685 33 H 5.989427 5.841916 5.804131 7.389447 5.265478 34 H 4.686149 4.969013 3.959455 5.426446 3.811992 35 H 5.297275 5.967151 2.745261 4.247305 2.773008 36 H 3.382540 2.145896 7.010769 7.968739 6.605802 37 H 1.083304 2.152648 4.874675 4.971610 4.868343 38 H 7.228467 7.237174 6.171042 7.782212 5.525325 39 O 5.916767 7.199863 2.573873 1.638157 3.517826 40 H 6.288385 7.492569 2.607211 2.231222 3.557943 41 H 6.192176 7.510526 2.540595 1.478483 2.928050 11 12 13 14 15 11 C 0.000000 12 C 2.702101 0.000000 13 C 5.829036 6.831607 0.000000 14 C 6.346532 7.631929 1.396858 0.000000 15 C 6.465426 6.930925 1.397410 2.399105 0.000000 16 C 7.360302 8.427109 2.422706 1.388673 2.772224 17 C 7.457001 7.788706 2.425241 2.776836 1.387942 18 C 7.863894 8.498622 2.799180 2.405079 2.402167 19 H 6.210733 7.848611 2.147543 1.083774 3.383013 20 H 6.432778 6.590591 2.155460 3.388444 1.085959 21 H 7.952312 9.178413 3.401672 2.146043 3.855080 22 H 8.107991 8.109138 3.403943 3.859502 2.146159 23 H 8.768240 9.294693 3.882098 3.386753 3.384174 24 H 3.357438 1.091297 7.063155 8.016195 7.069506 25 H 3.534970 1.089685 7.196889 7.951331 7.145004 26 C 1.529316 2.461653 7.180583 7.806687 7.724308 27 C 2.446607 1.532700 7.732306 8.400988 8.046611 28 H 6.507726 6.562986 6.151727 5.886989 6.054746 29 H 3.632989 2.828640 6.964934 7.332081 7.062810 30 H 3.870216 4.553163 2.680464 3.204623 2.968879 31 H 2.181329 3.435793 7.939834 8.450361 8.595665 32 H 2.161235 2.762518 7.212682 7.980682 7.727773 33 H 2.733115 2.162784 8.039751 8.557683 8.380931 34 H 1.091807 3.214420 6.107015 6.408105 6.789565 35 H 1.088557 3.613286 5.384681 5.880787 6.195371 36 H 5.652137 5.198894 7.417437 7.442694 7.388336 37 H 5.797695 6.309455 3.708342 3.452099 3.698570 38 H 3.424729 2.183916 8.686929 9.419197 8.951658 39 O 5.344159 7.171250 2.811693 3.109642 4.094491 40 H 4.931288 6.970572 3.640172 3.927831 4.903878 41 H 5.806417 6.704742 2.718096 3.907560 3.173856 16 17 18 19 20 16 C 0.000000 17 C 2.405349 0.000000 18 C 1.388690 1.389016 0.000000 19 H 2.143868 3.860591 3.385579 0.000000 20 H 3.858066 2.137031 3.380414 4.287533 0.000000 21 H 1.082874 3.386786 2.145887 2.468004 4.940898 22 H 3.387347 1.082668 2.147280 4.943258 2.457432 23 H 2.146273 2.146086 1.082931 4.279476 4.272800 24 H 8.859804 8.004322 8.854528 8.284566 6.572532 25 H 8.591568 7.840993 8.540773 8.258639 6.820486 26 C 8.838141 8.758812 9.273726 7.686809 7.543421 27 C 9.277680 8.949681 9.530889 8.436325 7.800577 28 H 5.534944 5.704503 5.438473 6.302321 6.579492 29 H 7.772931 7.509509 7.857217 7.551241 7.081051 30 H 3.874804 3.675288 4.078455 3.638206 3.266775 31 H 9.500224 9.623583 10.042920 8.212064 8.483875 32 H 9.092265 8.864910 9.493166 7.885147 7.428844 33 H 9.340335 9.170058 9.626637 8.562121 8.248977 34 H 7.311689 7.642090 7.882396 6.210821 6.902807 35 H 7.020674 7.281767 7.649381 5.626059 6.207340 36 H 7.455555 7.391308 7.429927 7.743728 7.650984 37 H 3.201350 3.458661 3.204817 4.014299 4.389373 38 H 10.312265 9.878464 10.525057 9.465078 8.622252 39 O 4.482412 5.217565 5.373169 2.649470 4.445797 40 H 5.304143 6.065022 6.230182 3.361969 5.175534 41 H 5.062964 4.522315 5.312847 4.177667 2.869296 21 22 23 24 25 21 H 0.000000 22 H 4.282053 0.000000 23 H 2.472100 2.473546 0.000000 24 H 9.689200 8.254841 9.680261 0.000000 25 H 9.325743 8.059496 9.241938 1.751774 0.000000 26 C 9.463670 9.328227 10.178340 2.911725 3.410563 27 C 9.933063 9.378591 10.350669 2.168254 2.209542 28 H 5.704280 5.991694 5.536343 7.400809 6.094676 29 H 8.294888 7.847497 8.434694 3.846944 2.302595 30 H 4.652572 4.351988 4.952489 5.043409 4.765199 31 H 10.044671 10.248393 10.943891 3.913817 4.287038 32 H 9.791118 9.409558 10.446212 2.795861 3.824481 33 H 9.907269 9.616416 10.383312 3.042026 2.429261 34 H 7.783205 8.325955 8.718333 4.079806 3.809296 35 H 7.600532 8.023120 8.612908 4.087163 4.504059 36 H 7.762516 7.649143 7.718295 6.145074 4.542306 37 H 3.623415 4.020064 3.628624 6.962916 6.175990 38 H 10.993069 10.255927 11.346037 2.407746 2.713486 39 O 5.054780 6.183295 6.417021 7.365870 7.877343 40 H 5.821759 7.019597 7.273657 7.170885 7.764154 41 H 5.988917 5.160634 6.362526 6.563858 7.347802 26 27 28 29 30 26 C 0.000000 27 C 1.528692 0.000000 28 H 7.660207 7.279426 0.000000 29 H 4.101639 3.239987 4.276918 0.000000 30 H 5.232072 5.467421 4.270159 4.286579 0.000000 31 H 1.091075 2.186595 8.243126 4.696898 6.043969 32 H 1.094066 2.157873 8.407182 4.935076 5.539698 33 H 2.146846 1.093534 6.793979 2.669089 5.609203 34 H 2.170971 2.800788 5.950305 3.237899 3.982650 35 H 2.202245 3.418794 6.985747 4.605911 3.880806 36 H 6.411721 5.680825 2.471784 2.455669 4.929104 37 H 7.178836 7.184764 2.486774 4.945497 2.445527 38 H 2.188080 1.091002 8.234938 4.068023 6.479645 39 O 6.565673 7.613270 7.948124 7.799001 4.142687 40 H 6.058567 7.236300 8.296408 7.737013 4.494591 41 H 6.781141 7.539070 8.324138 7.876079 4.165632 31 32 33 34 35 31 H 0.000000 32 H 1.761583 0.000000 33 H 2.467203 3.049944 0.000000 34 H 2.465922 3.063907 2.642135 0.000000 35 H 2.652684 2.463506 3.784629 1.768861 0.000000 36 H 6.909960 7.279917 4.997622 5.024354 6.445882 37 H 7.875118 7.695161 7.017983 5.521133 5.936657 38 H 2.593362 2.485021 1.761191 3.823524 4.302550 39 O 7.063397 6.443780 8.018910 5.729538 4.460970 40 H 6.453552 5.909261 7.657980 5.343048 3.947947 41 H 7.562791 6.401144 8.174249 6.497870 5.167324 36 37 38 39 40 36 H 0.000000 37 H 4.285986 0.000000 38 H 6.492329 8.218596 0.000000 39 O 8.762426 5.744072 8.500958 0.000000 40 H 8.882661 6.250248 8.085716 0.959955 0.000000 41 H 9.030332 6.074811 8.286935 2.596661 3.106496 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3926892 0.1908043 0.1427619 Leave Link 202 at Wed Feb 28 09:18:48 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1789.7382709272 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027977006 Hartrees. Nuclear repulsion after empirical dispersion term = 1789.7354732266 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 386.109 Ang**2 GePol: Cavity volume = 485.658 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145214990 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1789.7209517276 Hartrees. Leave Link 301 at Wed Feb 28 09:18:48 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40963 LenP2D= 88352. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.89D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 09:18:51 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:18:51 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000032 -0.000083 0.000087 Rot= 1.000000 0.000005 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18180717284 Leave Link 401 at Wed Feb 28 09:18:58 2018, MaxMem= 3087007744 cpu: 86.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1746 177. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-11 for 1230 1211. E= -1403.71808306832 DIIS: error= 7.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71808306832 IErMin= 1 ErrMin= 7.43D-05 ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=5.01D-04 OVMax= 7.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 E= -1403.71809578647 Delta-E= -0.000012718151 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71809578647 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-01 0.110D+01 Coeff: -0.987D-01 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=7.62D-05 DE=-1.27D-05 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.08D+00 E= -1403.71809635299 Delta-E= -0.000000566525 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71809635299 IErMin= 3 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.181D+00 0.847D+00 Coeff: -0.281D-01 0.181D+00 0.847D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=2.55D-05 DE=-5.67D-07 OVMax= 7.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.09D+00 1.02D+00 E= -1403.71809637449 Delta-E= -0.000000021499 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71809637449 IErMin= 4 ErrMin= 5.76D-06 ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.837D-01 0.478D+00 0.605D+00 Coeff: 0.651D-03-0.837D-01 0.478D+00 0.605D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=1.23D-05 DE=-2.15D-08 OVMax= 4.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.09D+00 1.13D+00 7.59D-01 E= -1403.71809639725 Delta-E= -0.000000022754 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71809639725 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-10 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.455D-01 0.131D+00 0.240D+00 0.672D+00 Coeff: 0.213D-02-0.455D-01 0.131D+00 0.240D+00 0.672D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=2.73D-06 DE=-2.28D-08 OVMax= 7.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.09D+00 1.14D+00 7.89D-01 9.61D-01 E= -1403.71809639803 Delta-E= -0.000000000780 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71809639803 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 7.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.724D-02-0.502D-02 0.215D-01 0.237D+00 0.753D+00 Coeff: 0.692D-03-0.724D-02-0.502D-02 0.215D-01 0.237D+00 0.753D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.35D-06 DE=-7.80D-10 OVMax= 3.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.09D+00 1.15D+00 7.98D-01 1.04D+00 CP: 1.11D+00 E= -1403.71809639808 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71809639808 IErMin= 7 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04 0.299D-02-0.205D-01-0.237D-01 0.749D-02 0.323D+00 Coeff-Com: 0.711D+00 Coeff: 0.226D-04 0.299D-02-0.205D-01-0.237D-01 0.749D-02 0.323D+00 Coeff: 0.711D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=5.04D-07 DE=-5.23D-11 OVMax= 1.07D-06 Error on total polarization charges = 0.00987 SCF Done: E(RM062X) = -1403.71809640 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398867327825D+03 PE=-6.880602895814D+03 EE= 2.288296519863D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 09:30:46 2018, MaxMem= 3087007744 cpu: 8431.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:30:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47714800D+02 Leave Link 801 at Wed Feb 28 09:30:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:30:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:30:47 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:30:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:30:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40963 LenP2D= 88352. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 09:31:07 2018, MaxMem= 3087007744 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:31:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:34:59 2018, MaxMem= 3087007744 cpu: 2788.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19316889D+00-2.80291947D-01 2.00085163D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002425644 0.001838650 0.000157765 2 6 0.000760009 0.000466454 0.000004529 3 6 0.000614521 -0.000006569 -0.000043739 4 6 0.000675237 0.000208586 -0.000077564 5 6 0.000461360 -0.000503781 -0.000104322 6 6 0.000507147 -0.000333097 -0.000136376 7 6 0.000415485 -0.000599670 -0.000145979 8 8 -0.002377054 -0.000670748 -0.002206973 9 14 -0.003436212 0.000077772 -0.000873706 10 1 -0.000138426 -0.000057356 -0.000084325 11 6 0.000581725 0.000452419 0.000732129 12 6 0.001346648 -0.000488126 0.000759514 13 6 -0.000383133 0.000029295 -0.000101286 14 6 -0.000150508 0.000021688 0.000078393 15 6 -0.000301397 0.000037516 -0.000140840 16 6 0.000174347 -0.000024710 0.000152847 17 6 0.000031295 -0.000010696 -0.000058267 18 6 0.000263539 -0.000032552 0.000096112 19 1 -0.000023711 0.000003579 0.000011861 20 1 -0.000044552 0.000007886 -0.000019647 21 1 0.000028288 -0.000004681 0.000020286 22 1 0.000008053 -0.000000533 -0.000010490 23 1 0.000042641 -0.000004689 0.000012332 24 1 0.000197455 -0.000030598 0.000084927 25 1 0.000096798 -0.000093330 0.000096031 26 6 0.000462444 -0.000110699 0.000671784 27 6 0.000734989 -0.000703389 0.000688157 28 1 0.000023719 -0.000078330 -0.000014834 29 1 0.000051894 -0.000001024 -0.000002078 30 1 0.000065452 0.000038581 -0.000003389 31 1 -0.000003069 -0.000015574 0.000053007 32 1 0.000058839 0.000003284 0.000057290 33 1 0.000038359 -0.000075895 0.000053683 34 1 0.000053045 0.000063937 0.000088958 35 1 0.000044925 0.000025722 0.000076142 36 1 0.000029738 -0.000067743 -0.000010132 37 1 0.000038549 -0.000042480 -0.000012281 38 1 0.000065160 -0.000085939 0.000057395 39 8 -0.003098468 0.000807311 0.000220319 40 1 -0.000213146 -0.000057194 -0.000124388 41 1 -0.000127629 0.000016725 -0.000002846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436212 RMS 0.000655443 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:35:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 300 Point Number: 42 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.962669 -0.153435 -1.235414 2 6 1.851280 -0.401294 0.577533 3 6 2.902341 -0.823396 1.389710 4 6 0.629285 -0.092230 1.177606 5 6 2.738118 -0.914511 2.765431 6 6 0.457540 -0.196196 2.550539 7 6 1.517391 -0.599477 3.349368 8 8 -0.895401 0.036360 -1.871015 9 14 -2.392157 0.598997 -1.577986 10 1 -0.068645 0.543173 -1.836603 11 6 1.836059 -1.866828 -1.957987 12 6 3.763676 0.003382 -1.661408 13 6 -2.726676 1.053122 0.194455 14 6 -3.364232 0.162579 1.061442 15 6 -2.337495 2.299305 0.692773 16 6 -3.612127 0.509466 2.383044 17 6 -2.572963 2.647408 2.015558 18 6 -3.216465 1.752083 2.860345 19 1 -3.680095 -0.805884 0.691475 20 1 -1.846578 3.014615 0.039597 21 1 -4.116573 -0.187545 3.040558 22 1 -2.263380 3.616715 2.385385 23 1 -3.411792 2.024427 3.890110 24 1 3.833336 0.793676 -2.410749 25 1 4.362399 0.322387 -0.808660 26 6 2.987855 -1.937607 -2.961562 27 6 4.205548 -1.337004 -2.259140 28 1 1.396812 -0.667105 4.423096 29 1 3.861865 -1.074727 0.951874 30 1 -0.198802 0.243879 0.568440 31 1 3.169250 -2.961019 -3.293480 32 1 2.745070 -1.343571 -3.847653 33 1 4.519231 -2.012986 -1.458847 34 1 1.962328 -2.613395 -1.171390 35 1 0.856503 -2.006926 -2.411639 36 1 3.567655 -1.231958 3.384780 37 1 -0.501592 0.053818 2.987695 38 1 5.052982 -1.214933 -2.935335 39 8 -3.371098 -0.664715 -1.936125 40 1 -3.024008 -1.297589 -2.568986 41 1 -2.655450 1.783496 -2.422705 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 4.88158 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. Point Number 43 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:35:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.965391 -0.151396 -1.235227 2 6 0 1.853506 -0.399912 0.577552 3 6 0 2.904148 -0.823393 1.389583 4 6 0 0.631276 -0.091575 1.177389 5 6 0 2.739465 -0.915997 2.765124 6 6 0 0.459024 -0.197160 2.550149 7 6 0 1.518595 -0.601275 3.348936 8 8 0 -0.900536 0.034915 -1.875799 9 14 0 -2.396435 0.599089 -1.579082 10 1 0 -0.073652 0.541173 -1.839593 11 6 0 1.837735 -1.865516 -1.955892 12 6 0 3.767552 0.002005 -1.659231 13 6 0 -2.727799 1.053191 0.194144 14 6 0 -3.364677 0.162628 1.061659 15 6 0 -2.338376 2.299393 0.692331 16 6 0 -3.611605 0.509388 2.383479 17 6 0 -2.572862 2.647369 2.015355 18 6 0 -3.215673 1.751983 2.860604 19 1 0 -3.680935 -0.805774 0.691874 20 1 0 -1.848134 3.014872 0.038846 21 1 0 -4.115569 -0.187710 3.041273 22 1 0 -2.263089 3.616693 2.384981 23 1 0 -3.410272 2.024265 3.890524 24 1 0 3.840104 0.792622 -2.407936 25 1 0 4.365668 0.319244 -0.805406 26 6 0 2.989233 -1.937946 -2.959584 27 6 0 4.207683 -1.339031 -2.257077 28 1 0 1.397616 -0.669940 4.422552 29 1 0 3.863687 -1.074715 0.951801 30 1 0 -0.196606 0.245293 0.568227 31 1 0 3.169183 -2.961597 -3.291553 32 1 0 2.747216 -1.343525 -3.845637 33 1 0 4.520509 -2.015555 -1.456916 34 1 0 1.964059 -2.611112 -1.168393 35 1 0 0.858005 -2.005899 -2.409059 36 1 0 3.568695 -1.234360 3.384415 37 1 0 -0.500252 0.052346 2.987271 38 1 0 5.055284 -1.217902 -2.933223 39 8 0 -3.377808 -0.663130 -1.935775 40 1 0 -3.033330 -1.296146 -2.570326 41 1 0 -2.659982 1.784182 -2.422846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833152 0.000000 3 C 2.867486 1.393764 0.000000 4 C 2.757564 1.395966 2.397192 0.000000 5 C 4.145674 2.415934 1.388456 2.764965 0.000000 6 C 4.074348 2.424216 2.778077 1.387548 2.400698 7 C 4.627804 2.798800 2.410012 2.400573 1.389391 8 O 2.942546 3.713859 5.086750 3.418245 5.974278 9 Si 4.439256 4.869402 6.239600 4.152371 6.895294 10 H 2.236650 3.231435 4.599664 3.162195 5.589310 11 C 1.863830 2.926873 3.662712 3.797349 4.899254 12 C 1.857712 2.971246 3.274448 4.229822 4.634070 13 C 5.051749 4.821500 6.055532 3.682478 6.354417 14 C 5.812394 5.270697 6.354364 4.005703 6.428512 15 C 5.314532 4.987113 6.141824 3.843285 6.357646 16 C 6.680910 5.827147 6.724520 4.451724 6.520235 17 C 6.244607 5.562906 6.514247 4.297732 6.440539 18 C 6.873289 5.961506 6.800637 4.585950 6.526170 19 H 6.001910 5.550480 6.621965 4.397836 6.747743 20 H 5.117762 5.064888 6.256273 4.134461 6.628000 21 H 7.434235 6.461022 7.239378 5.100573 6.899141 22 H 6.721937 6.028786 6.885166 4.856632 6.761311 23 H 7.739806 6.675311 7.364494 5.307730 6.908758 24 H 2.404363 3.779133 4.231863 4.892130 5.557997 25 H 2.483461 2.956470 2.873958 4.248051 4.113276 26 C 2.685781 4.020791 4.490515 5.107210 5.820571 27 C 2.735421 3.802527 3.906816 5.112962 5.249488 28 H 5.709792 3.881337 3.389998 3.384209 2.146665 29 H 3.039596 2.153195 1.084219 3.386139 2.139440 30 H 2.843245 2.149264 3.381034 1.081640 3.846486 31 H 3.684402 4.823195 5.153173 5.886377 6.407220 32 H 2.974334 4.610176 5.263335 5.592439 6.624575 33 H 3.170625 3.723207 3.483738 5.076160 4.712406 34 H 2.460625 2.819566 3.259286 3.691486 4.352840 35 H 2.458325 3.534128 4.473779 4.071688 5.612480 36 H 5.008442 3.393620 2.142399 3.847773 1.082820 37 H 4.893915 3.398744 3.861278 2.139333 3.388628 38 H 3.683485 4.821414 4.844551 6.143092 6.158353 39 O 5.413170 5.809711 7.109617 5.107956 7.719029 40 H 5.299071 5.881628 7.152484 5.378262 7.869987 41 H 5.152764 5.843306 7.231431 5.226139 7.959901 6 7 8 9 10 6 C 0.000000 7 C 1.387105 0.000000 8 O 4.635868 5.792650 0.000000 9 Si 5.083130 6.407317 1.626053 0.000000 10 H 4.483159 5.546285 0.970229 2.338064 0.000000 11 C 4.998866 5.462724 3.334094 4.913702 3.075562 12 C 5.357695 5.522996 4.673224 6.193357 3.883050 13 C 4.155717 5.542729 2.942862 1.860199 3.382713 14 C 4.118949 5.446240 3.836269 2.846314 4.403568 15 C 4.184460 5.508870 3.713560 2.837908 3.825043 16 C 4.134853 5.337100 5.071141 4.145670 5.509307 17 C 4.191620 5.391859 4.976210 4.140840 5.053983 18 C 4.171204 5.309387 5.544519 4.659520 5.781887 19 H 4.578522 5.842680 3.876895 2.963245 4.608154 20 H 4.684738 5.947107 3.666599 2.958772 3.577221 21 H 4.600891 5.657694 5.879081 4.992209 6.378967 22 H 4.688566 5.746443 5.730613 4.983724 5.665641 23 H 4.658625 5.610750 6.595966 5.742438 6.794619 24 H 6.082267 6.361912 4.830212 6.294352 3.962792 25 H 5.175740 5.119740 5.381402 6.811970 4.563591 26 C 6.307888 6.614144 4.494116 6.111281 4.096544 27 C 6.202074 6.261218 5.303489 6.915950 4.694601 28 H 2.147177 1.082590 6.741479 7.212827 6.545677 29 H 3.862194 3.386718 5.650170 6.956732 5.089756 30 H 2.133923 3.375046 2.552066 3.094408 2.429046 31 H 7.008035 7.238208 5.248434 6.825478 4.989344 32 H 6.888835 7.336370 4.368805 5.947115 3.941268 33 H 5.988221 5.840196 5.810992 7.395635 5.271586 34 H 4.681864 4.964287 3.963305 5.430282 3.813093 35 H 5.293814 5.963544 2.746226 4.250436 2.771254 36 H 3.382578 2.145918 7.018186 7.973746 6.611314 37 H 1.083301 2.152618 4.879547 4.974538 4.870274 38 H 7.227370 7.235601 6.177336 7.788663 5.531397 39 O 5.921311 7.204634 2.574440 1.638145 3.518102 40 H 6.294726 7.499369 2.608238 2.231618 3.559411 41 H 6.195530 7.514279 2.540639 1.478458 2.928201 11 12 13 14 15 11 C 0.000000 12 C 2.701820 0.000000 13 C 5.829718 6.835903 0.000000 14 C 6.346974 7.635295 1.396889 0.000000 15 C 6.465250 6.934709 1.397448 2.399054 0.000000 16 C 7.359730 8.429288 2.422813 1.388678 2.772222 17 C 7.455891 7.791109 2.425329 2.776769 1.387971 18 C 7.862688 8.500397 2.799347 2.405089 2.402231 19 H 6.212040 7.852397 2.147545 1.083772 3.382975 20 H 6.432947 6.595207 2.155487 3.388413 1.085951 21 H 7.951636 9.180104 3.401747 2.146031 3.855078 22 H 8.106451 8.111119 3.404007 3.859435 2.146162 23 H 8.766560 9.295724 3.882266 3.386776 3.384243 24 H 3.358500 1.091283 7.069375 8.021461 7.075000 25 H 3.533729 1.089679 7.201046 7.954162 7.149015 26 C 1.529245 2.461729 7.181738 7.807367 7.724956 27 C 2.446334 1.532812 7.735122 8.402953 8.049100 28 H 6.504434 6.561721 6.153671 5.887971 6.057155 29 H 3.631050 2.825961 6.967763 7.334326 7.065233 30 H 3.868493 4.553603 2.683203 3.207333 2.970169 31 H 2.181315 3.435907 7.939962 8.450003 8.595496 32 H 2.161196 2.762591 7.213867 7.981559 7.728341 33 H 2.732904 2.162966 8.042461 8.559431 8.383457 34 H 1.091799 3.212770 6.107140 6.407979 6.788689 35 H 1.088549 3.613776 5.384486 5.880428 6.194434 36 H 5.649200 5.196778 7.420011 7.444355 7.391090 37 H 5.794760 6.309252 3.710151 3.453271 3.700631 38 H 3.424500 2.183915 8.689917 9.421289 8.954452 39 O 5.352385 7.181576 2.811551 3.109124 4.094374 40 H 4.942570 6.983358 3.640745 3.927993 4.904671 41 H 5.811007 6.713602 2.718011 3.907404 3.173831 16 17 18 19 20 16 C 0.000000 17 C 2.405300 0.000000 18 C 1.388687 1.389017 0.000000 19 H 2.143825 3.860521 3.385554 0.000000 20 H 3.858055 2.137025 3.380439 4.287533 0.000000 21 H 1.082875 3.386757 2.145894 2.467911 4.940886 22 H 3.387306 1.082668 2.147272 4.943188 2.457381 23 H 2.146293 2.146107 1.082933 4.279456 4.272822 24 H 8.863738 8.008228 8.857870 8.290338 6.578844 25 H 8.593139 7.843472 8.542196 8.261678 6.825724 26 C 8.837920 8.758541 9.273135 7.688049 7.544608 27 C 9.278614 8.951025 9.531591 8.438658 7.803887 28 H 5.535425 5.706472 5.439469 6.303022 6.582523 29 H 7.774257 7.510940 7.858186 7.553887 7.084004 30 H 3.876481 3.675696 4.079200 3.641508 3.267775 31 H 9.499095 9.622622 10.041576 8.212148 8.484292 32 H 9.092293 8.864632 9.492728 7.886654 7.429810 33 H 9.341052 9.171447 9.627245 8.564144 8.252401 34 H 7.310359 7.640126 7.880294 6.211746 6.902314 35 H 7.019438 7.280054 7.647606 5.626550 6.206736 36 H 7.456490 7.393298 7.431034 7.745360 7.654465 37 H 3.202182 3.460416 3.205982 4.015217 4.391646 38 H 10.313380 9.880149 10.526033 9.467454 8.625935 39 O 4.481675 5.217161 5.372551 2.648918 4.445979 40 H 5.304201 6.065626 6.230517 3.361816 5.176616 41 H 5.062751 4.522203 5.312690 4.177522 2.869429 21 22 23 24 25 21 H 0.000000 22 H 4.282042 0.000000 23 H 2.472146 2.473564 0.000000 24 H 9.692660 8.258110 9.682742 0.000000 25 H 9.326592 8.061772 9.242517 1.751687 0.000000 26 C 9.463183 9.327662 10.177268 2.912782 3.410273 27 C 9.933507 9.379701 10.350749 2.168367 2.209566 28 H 5.704006 5.993970 5.536929 7.400027 6.092567 29 H 8.295854 7.848611 8.435061 3.843870 2.298452 30 H 4.654215 4.351699 4.952782 5.045011 4.765153 31 H 10.043243 10.247268 10.942133 3.914725 4.286773 32 H 9.790978 9.408907 10.445328 2.797233 3.824551 33 H 9.907400 9.617671 10.383283 3.041915 2.428935 34 H 7.781776 8.323509 8.715664 4.079390 3.806110 35 H 7.599234 8.021071 8.610759 4.089576 4.503520 36 H 7.762805 7.651228 7.718858 6.142772 4.539102 37 H 3.623680 4.021805 3.629401 6.963832 6.175177 38 H 10.993654 10.257445 11.346401 2.407238 2.714036 39 O 5.053842 6.182912 6.416300 7.378373 7.886965 40 H 5.821505 7.020279 7.273913 7.185640 7.776221 41 H 5.988630 5.160506 6.362329 6.575297 7.356760 26 27 28 29 30 26 C 0.000000 27 C 1.528671 0.000000 28 H 7.657481 7.277472 0.000000 29 H 4.099851 3.238070 4.276852 0.000000 30 H 5.230828 5.467192 4.270248 4.286669 0.000000 31 H 1.091076 2.186628 8.239997 4.695606 6.042399 32 H 1.094074 2.157894 8.404647 4.932969 5.538288 33 H 2.146821 1.093528 6.792002 2.668055 5.609262 34 H 2.170830 2.799513 5.945391 3.234861 3.980374 35 H 2.202233 3.418793 6.981896 4.603977 3.878699 36 H 6.409145 5.678529 2.471818 2.455629 4.929278 37 H 7.176549 7.183576 2.486691 4.945439 2.445650 38 H 2.188087 1.090996 8.233239 4.066180 6.479463 39 O 6.573626 7.622319 7.951920 7.806840 4.149133 40 H 6.069160 7.247912 8.302154 7.747468 4.502617 41 H 6.786454 7.546307 8.327442 7.881611 4.169283 31 32 33 34 35 31 H 0.000000 32 H 1.761596 0.000000 33 H 2.467179 3.049948 0.000000 34 H 2.466368 3.063944 2.640715 0.000000 35 H 2.652111 2.464065 3.784258 1.768867 0.000000 36 H 6.907352 7.277389 4.995468 5.019797 6.442627 37 H 7.872245 7.693058 7.016770 5.516918 5.933095 38 H 2.593501 2.485047 1.761169 3.822477 4.302654 39 O 7.069948 6.451855 8.027563 5.737512 4.468684 40 H 6.462589 5.919745 7.669272 5.354293 3.958819 41 H 7.566784 6.406612 8.181105 6.501847 5.171183 36 37 38 39 40 36 H 0.000000 37 H 4.285985 0.000000 38 H 6.490205 8.217649 0.000000 39 O 8.768388 5.747053 8.509977 0.000000 40 H 8.890979 6.254743 8.097129 0.960224 0.000000 41 H 9.035059 6.077258 8.294475 2.596507 3.106374 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3924358 0.1906431 0.1426436 Leave Link 202 at Wed Feb 28 09:35:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1789.2617412380 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027964591 Hartrees. Nuclear repulsion after empirical dispersion term = 1789.2589447789 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3457 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 386.283 Ang**2 GePol: Cavity volume = 485.852 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145210203 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1789.2444237585 Hartrees. Leave Link 301 at Wed Feb 28 09:35:01 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40953 LenP2D= 88326. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.89D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 09:35:03 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:35:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000029 -0.000080 0.000078 Rot= 1.000000 0.000004 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18194607150 Leave Link 401 at Wed Feb 28 09:35:11 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 9.59D-15 for 3409 3138. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-11 for 1436 1211. E= -1403.71828389824 DIIS: error= 7.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71828389824 IErMin= 1 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=4.99D-04 OVMax= 7.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.71829716560 Delta-E= -0.000013267365 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71829716560 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.67D-04 DE=-1.33D-05 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.08D+00 E= -1403.71829773760 Delta-E= -0.000000571994 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71829773760 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.419D+00 0.631D+00 Coeff: -0.504D-01 0.419D+00 0.631D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=7.93D-05 DE=-5.72D-07 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.08D+00 8.46D-01 E= -1403.71829780991 Delta-E= -0.000000072309 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71829780991 IErMin= 4 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.863D-01 0.270D+00 0.815D+00 Coeff: 0.128D-02-0.863D-01 0.270D+00 0.815D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.07D-05 DE=-7.23D-08 OVMax= 2.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.08D+00 9.91D-01 8.73D-01 E= -1403.71829782692 Delta-E= -0.000000017016 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71829782692 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.494D-01 0.800D-01 0.316D+00 0.651D+00 Coeff: 0.233D-02-0.494D-01 0.800D-01 0.316D+00 0.651D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=3.72D-06 DE=-1.70D-08 OVMax= 8.35D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.08D+00 1.00D+00 8.89D-01 9.76D-01 E= -1403.71829782767 Delta-E= -0.000000000747 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71829782767 IErMin= 6 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-03-0.107D-01-0.105D-02 0.317D-01 0.298D+00 0.682D+00 Coeff: 0.877D-03-0.107D-01-0.105D-02 0.317D-01 0.298D+00 0.682D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.65D-06 DE=-7.47D-10 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.08D+00 1.01D+00 9.01D-01 1.04D+00 CP: 9.40D-01 E= -1403.71829782783 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71829782783 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-05 0.317D-02-0.127D-01-0.353D-01 0.147D-01 0.260D+00 Coeff-Com: 0.770D+00 Coeff: 0.768D-05 0.317D-02-0.127D-01-0.353D-01 0.147D-01 0.260D+00 Coeff: 0.770D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=7.39D-07 DE=-1.57D-10 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.10D-09 CP: 1.00D+00 1.08D+00 1.01D+00 9.01D-01 1.07D+00 CP: 1.03D+00 9.56D-01 E= -1403.71829782774 Delta-E= 0.000000000086 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.71829782783 IErMin= 8 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.213D-02-0.496D-02-0.164D-01-0.169D-01 0.531D-01 Coeff-Com: 0.310D+00 0.673D+00 Coeff: -0.643D-04 0.213D-02-0.496D-02-0.164D-01-0.169D-01 0.531D-01 Coeff: 0.310D+00 0.673D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=1.33D-07 DE= 8.64D-11 OVMax= 3.32D-07 Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1403.71829783 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0035 KE= 1.398863437192D+03 PE=-6.879643281075D+03 EE= 2.287817122297D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 09:48:31 2018, MaxMem= 3087007744 cpu: 9538.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:48:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47544018D+02 Leave Link 801 at Wed Feb 28 09:48:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:48:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:48:32 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:48:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:48:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40953 LenP2D= 88326. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 09:48:52 2018, MaxMem= 3087007744 cpu: 237.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:48:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:52:45 2018, MaxMem= 3087007744 cpu: 2792.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19115971D+00-2.81059757D-01 2.01358536D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002299259 0.001728019 0.000163123 2 6 0.000741315 0.000461748 0.000010968 3 6 0.000602382 0.000009466 -0.000039107 4 6 0.000664774 0.000231905 -0.000066514 5 6 0.000448454 -0.000495105 -0.000102293 6 6 0.000495196 -0.000314682 -0.000127639 7 6 0.000397964 -0.000608740 -0.000143221 8 8 -0.002259216 -0.000624329 -0.002085873 9 14 -0.003279431 0.000070590 -0.000841190 10 1 -0.000147594 -0.000064032 -0.000080668 11 6 0.000552485 0.000437541 0.000679680 12 6 0.001263060 -0.000443508 0.000705431 13 6 -0.000371127 0.000015454 -0.000105106 14 6 -0.000147415 0.000011014 0.000071312 15 6 -0.000291478 0.000022274 -0.000154462 16 6 0.000178220 -0.000028606 0.000143577 17 6 0.000037187 -0.000015667 -0.000076310 18 6 0.000270948 -0.000034364 0.000080974 19 1 -0.000023355 0.000002428 0.000011211 20 1 -0.000043083 0.000006523 -0.000021422 21 1 0.000028699 -0.000004454 0.000019399 22 1 0.000008508 -0.000000750 -0.000012583 23 1 0.000043520 -0.000004648 0.000010372 24 1 0.000183758 -0.000030898 0.000075972 25 1 0.000091606 -0.000082308 0.000089594 26 6 0.000466615 -0.000118755 0.000661554 27 6 0.000702641 -0.000663082 0.000698720 28 1 0.000021514 -0.000081236 -0.000014553 29 1 0.000050957 0.000000792 -0.000001293 30 1 0.000064966 0.000041414 -0.000001999 31 1 0.000000788 -0.000017487 0.000053896 32 1 0.000060292 0.000000909 0.000054232 33 1 0.000034674 -0.000069770 0.000057645 34 1 0.000047311 0.000055438 0.000087558 35 1 0.000035631 0.000024033 0.000063626 36 1 0.000028411 -0.000067150 -0.000009568 37 1 0.000037442 -0.000040381 -0.000011361 38 1 0.000065010 -0.000083984 0.000059913 39 8 -0.002933099 0.000624660 0.000047240 40 1 -0.000307835 0.000129718 0.000056715 41 1 -0.000119952 0.000020009 -0.000007551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279431 RMS 0.000622589 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:52:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 300 Point Number: 43 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.965391 -0.151396 -1.235227 2 6 1.853506 -0.399912 0.577552 3 6 2.904148 -0.823393 1.389583 4 6 0.631276 -0.091575 1.177389 5 6 2.739465 -0.915997 2.765124 6 6 0.459024 -0.197160 2.550149 7 6 1.518595 -0.601275 3.348936 8 8 -0.900536 0.034915 -1.875799 9 14 -2.396435 0.599089 -1.579082 10 1 -0.073652 0.541173 -1.839593 11 6 1.837735 -1.865516 -1.955892 12 6 3.767552 0.002005 -1.659231 13 6 -2.727799 1.053191 0.194144 14 6 -3.364677 0.162628 1.061659 15 6 -2.338376 2.299393 0.692331 16 6 -3.611605 0.509388 2.383479 17 6 -2.572862 2.647369 2.015355 18 6 -3.215673 1.751983 2.860604 19 1 -3.680935 -0.805774 0.691874 20 1 -1.848134 3.014872 0.038846 21 1 -4.115569 -0.187710 3.041273 22 1 -2.263089 3.616693 2.384981 23 1 -3.410272 2.024265 3.890524 24 1 3.840104 0.792622 -2.407936 25 1 4.365668 0.319244 -0.805406 26 6 2.989233 -1.937946 -2.959584 27 6 4.207683 -1.339031 -2.257077 28 1 1.397616 -0.669940 4.422552 29 1 3.863687 -1.074715 0.951801 30 1 -0.196606 0.245293 0.568227 31 1 3.169183 -2.961597 -3.291553 32 1 2.747216 -1.343525 -3.845637 33 1 4.520509 -2.015555 -1.456916 34 1 1.964059 -2.611112 -1.168393 35 1 0.858005 -2.005899 -2.409059 36 1 3.568695 -1.234360 3.384415 37 1 -0.500252 0.052346 2.987271 38 1 5.055284 -1.217902 -2.933223 39 8 -3.377808 -0.663130 -1.935775 40 1 -3.033330 -1.296146 -2.570326 41 1 -2.659982 1.784182 -2.422846 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 4.99803 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. Point Number 44 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:52:45 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.968070 -0.149395 -1.235032 2 6 0 1.855766 -0.398490 0.577590 3 6 0 2.905994 -0.823346 1.389467 4 6 0 0.633320 -0.090828 1.177201 5 6 0 2.740830 -0.917512 2.764817 6 6 0 0.460539 -0.198105 2.549776 7 6 0 1.519801 -0.603165 3.348503 8 8 0 -0.905668 0.033481 -1.880496 9 14 0 -2.400703 0.599182 -1.580178 10 1 0 -0.078681 0.539165 -1.842535 11 6 0 1.839381 -1.864223 -1.953857 12 6 0 3.771334 0.000700 -1.657127 13 6 0 -2.728932 1.053220 0.193815 14 6 0 -3.365124 0.162645 1.061871 15 6 0 -2.339259 2.299443 0.691838 16 6 0 -3.611046 0.509293 2.383912 17 6 0 -2.572735 2.647314 2.015097 18 6 0 -3.214825 1.751871 2.860834 19 1 0 -3.681794 -0.805693 0.692277 20 1 0 -1.849706 3.015080 0.038020 21 1 0 -4.114513 -0.187880 3.042005 22 1 0 -2.262771 3.616662 2.384497 23 1 0 -3.408667 2.024103 3.890910 24 1 0 3.846655 0.791513 -2.405323 25 1 0 4.368846 0.316363 -0.802305 26 6 0 2.990679 -1.938327 -2.957558 27 6 0 4.209808 -1.341025 -2.254905 28 1 0 1.398390 -0.672972 4.421997 29 1 0 3.865553 -1.074643 0.951743 30 1 0 -0.194340 0.246864 0.568063 31 1 0 3.169237 -2.962230 -3.289507 32 1 0 2.749495 -1.343577 -3.843629 33 1 0 4.521706 -2.018006 -1.454776 34 1 0 1.965662 -2.608892 -1.165460 35 1 0 0.859505 -2.004879 -2.406661 36 1 0 3.569740 -1.236823 3.384051 37 1 0 -0.498880 0.050896 2.986868 38 1 0 5.057644 -1.220908 -2.930934 39 8 0 -3.384620 -0.661452 -1.935516 40 1 0 -3.042740 -1.294728 -2.570972 41 1 0 -2.664392 1.784897 -2.423024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833101 0.000000 3 C 2.867387 1.393781 0.000000 4 C 2.757510 1.395910 2.397224 0.000000 5 C 4.145595 2.415923 1.388429 2.765055 0.000000 6 C 4.074285 2.424114 2.778037 1.387560 2.400732 7 C 4.627704 2.798700 2.409944 2.400602 1.389393 8 O 2.951006 3.722137 5.094661 3.425412 5.981661 9 Si 4.445860 4.875330 6.245271 4.157469 6.900341 10 H 2.243294 3.237019 4.605492 3.165856 5.594573 11 C 1.863841 2.925212 3.660451 3.795134 4.896403 12 C 1.858078 2.970305 3.272552 4.229530 4.632347 13 C 5.054673 4.824334 6.058339 3.685191 6.357054 14 C 5.815161 5.273243 6.356604 4.008130 6.430353 15 C 5.316269 4.989001 6.144198 3.845152 6.360294 16 C 6.682602 5.828627 6.725820 4.453194 6.521287 17 C 6.245305 5.563719 6.515624 4.298637 6.442363 18 C 6.874106 5.962226 6.801550 4.586761 6.527224 19 H 6.005515 5.553696 6.624600 4.400726 6.749669 20 H 5.119568 5.066963 6.259121 4.136401 6.631269 21 H 7.435882 6.462347 7.240319 5.101846 6.899632 22 H 6.721919 6.028988 6.886209 4.856993 6.763091 23 H 7.740070 6.675425 7.364789 5.307995 6.909233 24 H 2.404989 3.778561 4.230017 4.892702 5.556435 25 H 2.483527 2.954775 2.871017 4.247165 4.110626 26 C 2.685722 4.019502 4.488539 5.105549 5.818081 27 C 2.735966 3.801699 3.905044 5.112105 5.247368 28 H 5.709697 3.881236 3.389943 3.384216 2.146669 29 H 3.039492 2.153234 1.084208 3.386156 2.139376 30 H 2.843271 2.149303 3.381142 1.081714 3.846651 31 H 3.684523 4.822076 5.151400 5.884498 6.404627 32 H 2.973461 4.608592 5.261219 5.590735 6.622173 33 H 3.171916 3.722980 3.482450 5.075517 4.710369 34 H 2.460482 2.817122 3.255772 3.688339 4.348417 35 H 2.458547 3.532532 4.471546 4.069254 5.609451 36 H 5.008370 3.393631 2.142402 3.847864 1.082821 37 H 4.893915 3.398665 3.861237 2.139358 3.388634 38 H 3.683706 4.820595 4.842883 6.142353 6.156400 39 O 5.422561 5.817774 7.117130 5.114534 7.725272 40 H 5.310814 5.891693 7.162033 5.386241 7.877983 41 H 5.158732 5.848307 7.236520 5.230189 7.964493 6 7 8 9 10 6 C 0.000000 7 C 1.387110 0.000000 8 O 4.641925 5.799194 0.000000 9 Si 5.087130 6.411543 1.626450 0.000000 10 H 4.486282 5.550400 0.970085 2.337567 0.000000 11 C 4.995985 5.459617 3.337957 4.917959 3.076952 12 C 5.357137 5.521809 4.682447 6.201463 3.891907 13 C 4.158015 5.545034 2.943965 1.860359 3.381539 14 C 4.120644 5.447720 3.837073 2.846242 4.402051 15 C 4.186711 5.511383 3.715733 2.838435 3.825158 16 C 4.135907 5.337939 5.072539 4.145723 5.508298 17 C 4.193214 5.393740 4.978643 4.141309 5.054297 18 C 4.172225 5.310433 5.546646 4.659835 5.781672 19 H 4.580217 5.844070 3.876887 2.962924 4.606120 20 H 4.687292 5.950174 3.669038 2.959514 3.578151 21 H 4.601467 5.657906 5.880196 4.992112 6.377717 22 H 4.690008 5.748399 5.733331 4.984260 5.666483 23 H 4.659142 5.611287 6.598236 5.742751 6.794575 24 H 6.082609 6.361281 4.840933 6.304549 3.973496 25 H 5.174552 5.117792 5.391012 6.819961 4.572988 26 C 6.305610 6.611547 4.497733 6.115810 4.099050 27 C 6.200665 6.259294 5.310136 6.922321 4.700671 28 H 2.147154 1.082590 6.747531 7.216480 6.549456 29 H 3.862143 3.386636 5.658097 6.962635 5.096013 30 H 2.134023 3.375156 2.558703 3.099533 2.431008 31 H 7.005331 7.235261 5.250185 6.828595 4.990238 32 H 6.886731 7.333970 4.371543 5.951644 3.943054 33 H 5.986782 5.838210 5.817750 7.401699 5.277598 34 H 4.677635 4.959596 3.967108 5.434048 3.814189 35 H 5.290547 5.960093 2.747289 4.253607 2.769584 36 H 3.382615 2.145935 7.025554 7.978764 6.616821 37 H 1.083299 2.152592 4.884364 4.977494 4.872177 38 H 7.226180 7.233897 6.183688 7.795140 5.537536 39 O 5.926026 7.209549 2.575104 1.638156 3.518431 40 H 6.300604 7.505680 2.609210 2.231766 3.560819 41 H 6.198890 7.518034 2.540651 1.478459 2.928262 11 12 13 14 15 11 C 0.000000 12 C 2.701560 0.000000 13 C 5.830391 6.840120 0.000000 14 C 6.347415 7.638600 1.396919 0.000000 15 C 6.465048 6.938386 1.397478 2.399006 0.000000 16 C 7.359142 8.431381 2.422913 1.388682 2.772218 17 C 7.454752 7.793395 2.425407 2.776707 1.387999 18 C 7.861449 8.502057 2.799499 2.405099 2.402289 19 H 6.213363 7.856149 2.147549 1.083770 3.382938 20 H 6.433081 6.599704 2.155506 3.388384 1.085945 21 H 7.950951 9.181720 3.401815 2.146016 3.855073 22 H 8.104879 8.112972 3.404061 3.859373 2.146162 23 H 8.764839 9.296628 3.882417 3.386796 3.384304 24 H 3.359450 1.091264 7.075476 8.026623 7.080381 25 H 3.532594 1.089672 7.205114 7.956951 7.152883 26 C 1.529181 2.461782 7.182928 7.808080 7.725608 27 C 2.446077 1.532913 7.737878 8.404857 8.051495 28 H 6.501158 6.560521 6.155651 5.888953 6.059650 29 H 3.629232 2.823374 6.970616 7.336600 7.067651 30 H 3.866883 4.553969 2.685969 3.210111 2.971377 31 H 2.181307 3.436006 7.940137 8.449687 8.595338 32 H 2.161161 2.762613 7.215175 7.982556 7.729002 33 H 2.732690 2.163141 8.045001 8.561007 8.385771 34 H 1.091810 3.211254 6.107201 6.407784 6.787757 35 H 1.088565 3.614263 5.384360 5.880167 6.193543 36 H 5.646329 5.194764 7.422612 7.446031 7.393880 37 H 5.791883 6.309036 3.711998 3.454483 3.702718 38 H 3.424288 2.183919 8.692898 9.423360 8.957204 39 O 5.360707 7.191913 2.811419 3.108672 4.094223 40 H 4.953813 6.996060 3.640794 3.927520 4.904985 41 H 5.815511 6.722241 2.717971 3.907329 3.173773 16 17 18 19 20 16 C 0.000000 17 C 2.405254 0.000000 18 C 1.388685 1.389016 0.000000 19 H 2.143787 3.860456 3.385533 0.000000 20 H 3.858043 2.137021 3.380462 4.287529 0.000000 21 H 1.082874 3.386731 2.145903 2.467825 4.940874 22 H 3.387269 1.082668 2.147265 4.943122 2.457332 23 H 2.146311 2.146124 1.082933 4.279439 4.272840 24 H 8.867566 8.012034 8.861106 8.296007 6.585036 25 H 8.594642 7.845804 8.543496 8.264720 6.830783 26 C 8.837698 8.758252 9.272514 7.689346 7.545796 27 C 9.279443 8.952243 9.532154 8.440963 7.807103 28 H 5.535882 5.708528 5.440482 6.303705 6.585674 29 H 7.775570 7.512339 7.859107 7.556594 7.086953 30 H 3.878152 3.675981 4.079850 3.644948 3.268670 31 H 9.497968 9.621645 10.040204 8.212301 8.484719 32 H 9.092408 8.864424 9.492351 7.888298 7.430863 33 H 9.341543 9.172586 9.627584 8.566035 8.255621 34 H 7.308953 7.638108 7.878118 6.212606 6.901772 35 H 7.018296 7.278401 7.645904 5.627154 6.206148 36 H 7.457405 7.395306 7.432118 7.747017 7.658002 37 H 3.203007 3.462167 3.207110 4.016196 4.393953 38 H 10.314425 9.881753 10.526905 9.469838 8.629586 39 O 4.481001 5.216745 5.371958 2.648474 4.446087 40 H 5.303616 6.065692 6.230240 3.361002 5.177317 41 H 5.062604 4.522066 5.312553 4.177483 2.869460 21 22 23 24 25 21 H 0.000000 22 H 4.282033 0.000000 23 H 2.472191 2.473581 0.000000 24 H 9.696020 8.261291 9.685119 0.000000 25 H 9.327399 8.063871 9.242962 1.751605 0.000000 26 C 9.462694 9.327067 10.176149 2.913706 3.409998 27 C 9.933848 9.380671 10.350667 2.168461 2.209587 28 H 5.703665 5.996371 5.537514 7.399393 6.090625 29 H 8.296807 7.849680 8.435355 3.840936 2.294534 30 H 4.655873 4.351250 4.952959 5.046514 4.765018 31 H 10.041817 10.246114 10.940326 3.915516 4.286538 32 H 9.790924 9.408312 10.444488 2.798409 3.824572 33 H 9.907305 9.618660 10.382959 3.041814 2.428655 34 H 7.780269 8.321019 8.712918 4.078988 3.803195 35 H 7.598046 8.019073 8.608682 4.091806 4.503066 36 H 7.763055 7.653340 7.719373 6.140658 4.536136 37 H 3.623928 4.023537 3.630110 6.964763 6.174388 38 H 10.994162 10.258867 11.346633 2.406781 2.714536 39 O 5.052992 6.182501 6.415608 7.390748 7.896614 40 H 5.820594 7.020454 7.273545 7.200251 7.788158 41 H 5.988426 5.160322 6.362149 6.586415 7.365444 26 27 28 29 30 26 C 0.000000 27 C 1.528650 0.000000 28 H 7.654694 7.275396 0.000000 29 H 4.098048 3.236057 4.276785 0.000000 30 H 5.229665 5.466905 4.270327 4.286761 0.000000 31 H 1.091078 2.186664 8.236741 4.694257 6.040925 32 H 1.094083 2.157908 8.402129 4.930873 5.537029 33 H 2.146799 1.093522 6.789748 2.666797 5.609153 34 H 2.170699 2.798316 5.940476 3.232036 3.978197 35 H 2.202230 3.418811 6.978176 4.602233 3.876844 36 H 6.406514 5.676123 2.471845 2.455591 4.929443 37 H 7.174275 7.182296 2.486607 4.945386 2.445765 38 H 2.188091 1.090994 8.231401 4.064192 6.479248 39 O 6.581748 7.631459 7.955833 7.814857 4.155819 40 H 6.079952 7.259580 8.307336 7.757737 4.510369 41 H 6.791756 7.553429 8.330764 7.887091 4.172925 31 32 33 34 35 31 H 0.000000 32 H 1.761611 0.000000 33 H 2.467178 3.049952 0.000000 34 H 2.466783 3.063985 2.639357 0.000000 35 H 2.651566 2.464601 3.783909 1.768897 0.000000 36 H 6.904622 7.274858 4.993069 5.015345 6.439537 37 H 7.869364 7.691046 7.015329 5.512736 5.929720 38 H 2.593618 2.485078 1.761146 3.821485 4.302771 39 O 7.076716 6.460151 8.036251 5.745522 4.476535 40 H 6.471903 5.930601 7.680486 5.365314 3.969740 41 H 7.570815 6.412148 8.187770 6.505709 5.174990 36 37 38 39 40 36 H 0.000000 37 H 4.285983 0.000000 38 H 6.487923 8.216619 0.000000 39 O 8.774506 5.750199 8.519135 0.000000 40 H 8.898907 6.258714 8.108714 0.960064 0.000000 41 H 9.039763 6.079731 8.301968 2.596347 3.106304 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3921821 0.1904830 0.1425260 Leave Link 202 at Wed Feb 28 09:52:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1788.7910350657 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027952164 Hartrees. Nuclear repulsion after empirical dispersion term = 1788.7882398493 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 386.461 Ang**2 GePol: Cavity volume = 486.047 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145207549 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1788.7737190944 Hartrees. Leave Link 301 at Wed Feb 28 09:52:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40949 LenP2D= 88315. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.90D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 09:52:49 2018, MaxMem= 3087007744 cpu: 30.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:52:49 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000029 -0.000080 0.000081 Rot= 1.000000 0.000005 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18208731766 Leave Link 401 at Wed Feb 28 09:52:56 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 8.47D-15 for 1092 125. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 7.17D-12 for 1488 1210. E= -1403.71847785185 DIIS: error= 7.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71847785185 IErMin= 1 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=4.97D-04 OVMax= 7.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -1403.71849075558 Delta-E= -0.000012903734 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71849075558 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=9.94D-05 DE=-1.29D-05 OVMax= 1.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 E= -1403.71849133497 Delta-E= -0.000000579383 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71849133497 IErMin= 3 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.251D+00 0.784D+00 Coeff: -0.348D-01 0.251D+00 0.784D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=3.41D-05 DE=-5.79D-07 OVMax= 6.50D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.08D+00 9.67D-01 E= -1403.71849136475 Delta-E= -0.000000029788 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71849136475 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.896D-01 0.435D+00 0.654D+00 Coeff: 0.141D-02-0.896D-01 0.435D+00 0.654D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=3.19D-05 DE=-2.98D-08 OVMax= 3.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.08D+00 1.10D+00 7.56D-01 E= -1403.71849138669 Delta-E= -0.000000021932 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71849138669 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.477D-01 0.125D+00 0.252D+00 0.668D+00 Coeff: 0.233D-02-0.477D-01 0.125D+00 0.252D+00 0.668D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=3.47D-06 DE=-2.19D-08 OVMax= 7.56D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.08D+00 1.11D+00 7.75D-01 9.74D-01 E= -1403.71849138744 Delta-E= -0.000000000758 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71849138744 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 7.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03-0.850D-02-0.266D-02 0.231D-01 0.268D+00 0.719D+00 Coeff: 0.776D-03-0.850D-02-0.266D-02 0.231D-01 0.268D+00 0.719D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.38D-06 DE=-7.58D-10 OVMax= 3.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.08D+00 1.12D+00 7.84D-01 1.03D+00 CP: 9.96D-01 E= -1403.71849138754 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71849138754 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-05 0.329D-02-0.201D-01-0.274D-01 0.149D-01 0.312D+00 Coeff-Com: 0.718D+00 Coeff: 0.637D-05 0.329D-02-0.201D-01-0.274D-01 0.149D-01 0.312D+00 Coeff: 0.718D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=8.53D-07 DE=-9.64D-11 OVMax= 1.04D-06 Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1403.71849139 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.398860413376D+03 PE=-6.878695239246D+03 EE= 2.287342615388D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 10:04:43 2018, MaxMem= 3087007744 cpu: 8403.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:04:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47329805D+02 Leave Link 801 at Wed Feb 28 10:04:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:04:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:04:43 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:04:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:04:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40949 LenP2D= 88315. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 10:05:04 2018, MaxMem= 3087007744 cpu: 238.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:05:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:08:56 2018, MaxMem= 3087007744 cpu: 2781.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18929867D+00-2.81972896D-01 2.03152764D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002177030 0.001627225 0.000163632 2 6 0.000721808 0.000456144 0.000015830 3 6 0.000589555 0.000021082 -0.000034682 4 6 0.000652749 0.000251372 -0.000054654 5 6 0.000434535 -0.000487003 -0.000097798 6 6 0.000483958 -0.000297289 -0.000117821 7 6 0.000380471 -0.000614024 -0.000138499 8 8 -0.002178119 -0.000604126 -0.001968780 9 14 -0.003143710 0.000069335 -0.000818996 10 1 -0.000130905 -0.000056065 -0.000076420 11 6 0.000516702 0.000411205 0.000633118 12 6 0.001180896 -0.000404963 0.000653806 13 6 -0.000361723 0.000002846 -0.000110064 14 6 -0.000142711 0.000001693 0.000063874 15 6 -0.000279877 0.000011551 -0.000166003 16 6 0.000182254 -0.000032364 0.000133750 17 6 0.000044054 -0.000019791 -0.000092255 18 6 0.000276940 -0.000036445 0.000066123 19 1 -0.000023216 0.000001799 0.000010818 20 1 -0.000042079 0.000004775 -0.000022468 21 1 0.000028888 -0.000004512 0.000019260 22 1 0.000008869 -0.000001040 -0.000014079 23 1 0.000044037 -0.000004467 0.000009429 24 1 0.000171550 -0.000027547 0.000064947 25 1 0.000086449 -0.000070792 0.000084319 26 6 0.000470762 -0.000126576 0.000650206 27 6 0.000673269 -0.000626233 0.000706418 28 1 0.000020243 -0.000083339 -0.000015148 29 1 0.000050426 0.000002519 -0.000001497 30 1 0.000064272 0.000043652 -0.000001366 31 1 0.000003908 -0.000018026 0.000055556 32 1 0.000061789 -0.000002166 0.000052068 33 1 0.000031118 -0.000063906 0.000061411 34 1 0.000039683 0.000054473 0.000078874 35 1 0.000040038 0.000027358 0.000059658 36 1 0.000027570 -0.000066552 -0.000009833 37 1 0.000037212 -0.000038456 -0.000010629 38 1 0.000063620 -0.000081207 0.000063060 39 8 -0.002897840 0.000742843 0.000166174 40 1 -0.000250399 0.000020921 -0.000057428 41 1 -0.000114078 0.000016097 -0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143710 RMS 0.000600176 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:08:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 300 Point Number: 44 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.968070 -0.149395 -1.235032 2 6 1.855766 -0.398490 0.577590 3 6 2.905994 -0.823346 1.389467 4 6 0.633320 -0.090828 1.177201 5 6 2.740830 -0.917512 2.764817 6 6 0.460539 -0.198105 2.549776 7 6 1.519801 -0.603165 3.348503 8 8 -0.905668 0.033481 -1.880496 9 14 -2.400703 0.599182 -1.580178 10 1 -0.078681 0.539165 -1.842535 11 6 1.839381 -1.864223 -1.953857 12 6 3.771334 0.000700 -1.657127 13 6 -2.728932 1.053220 0.193815 14 6 -3.365124 0.162645 1.061871 15 6 -2.339259 2.299443 0.691838 16 6 -3.611046 0.509293 2.383912 17 6 -2.572735 2.647314 2.015097 18 6 -3.214825 1.751871 2.860834 19 1 -3.681794 -0.805693 0.692277 20 1 -1.849706 3.015080 0.038020 21 1 -4.114513 -0.187880 3.042005 22 1 -2.262771 3.616662 2.384497 23 1 -3.408667 2.024103 3.890910 24 1 3.846655 0.791513 -2.405323 25 1 4.368846 0.316363 -0.802305 26 6 2.990679 -1.938327 -2.957558 27 6 4.209808 -1.341025 -2.254905 28 1 1.398390 -0.672972 4.421997 29 1 3.865553 -1.074643 0.951743 30 1 -0.194340 0.246864 0.568063 31 1 3.169237 -2.962230 -3.289507 32 1 2.749495 -1.343577 -3.843629 33 1 4.521706 -2.018006 -1.454776 34 1 1.965662 -2.608892 -1.165460 35 1 0.859505 -2.004879 -2.406661 36 1 3.569740 -1.236823 3.384051 37 1 -0.498880 0.050896 2.986868 38 1 5.057644 -1.220908 -2.930934 39 8 -3.384620 -0.661452 -1.935516 40 1 -3.042740 -1.294728 -2.570972 41 1 -2.664392 1.784897 -2.423024 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.11448 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. Point Number 45 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:08:56 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.970711 -0.147433 -1.234830 2 6 0 1.858051 -0.397031 0.577645 3 6 0 2.907869 -0.823265 1.389358 4 6 0 0.635404 -0.089995 1.177039 5 6 0 2.742203 -0.919068 2.764509 6 6 0 0.462076 -0.199035 2.549417 7 6 0 1.521000 -0.605146 3.348065 8 8 0 -0.910785 0.032051 -1.885113 9 14 0 -2.404950 0.599275 -1.581286 10 1 0 -0.083664 0.537169 -1.845447 11 6 0 1.840993 -1.862941 -1.951889 12 6 0 3.775017 -0.000524 -1.655101 13 6 0 -2.730081 1.053215 0.193454 14 6 0 -3.365576 0.162635 1.062062 15 6 0 -2.340142 2.299461 0.691286 16 6 0 -3.610454 0.509183 2.384327 17 6 0 -2.572583 2.647243 2.014778 18 6 0 -3.213926 1.751750 2.861023 19 1 0 -3.682673 -0.805637 0.692671 20 1 0 -1.851290 3.015244 0.037114 21 1 0 -4.113408 -0.188055 3.042742 22 1 0 -2.262422 3.616620 2.383937 23 1 0 -3.406981 2.023938 3.891260 24 1 0 3.853006 0.790378 -2.402914 25 1 0 4.371913 0.313758 -0.799346 26 6 0 2.992196 -1.938748 -2.955484 27 6 0 4.211928 -1.342979 -2.252620 28 1 0 1.399136 -0.676195 4.421425 29 1 0 3.867454 -1.074511 0.951688 30 1 0 -0.192013 0.248572 0.567929 31 1 0 3.169419 -2.962919 -3.287324 32 1 0 2.751918 -1.343737 -3.841634 33 1 0 4.522817 -2.020329 -1.452416 34 1 0 1.967057 -2.606731 -1.162633 35 1 0 0.861024 -2.003738 -2.404443 36 1 0 3.570785 -1.239365 3.383674 37 1 0 -0.497483 0.049463 2.986481 38 1 0 5.060064 -1.223934 -2.928455 39 8 0 -3.391489 -0.659708 -1.935153 40 1 0 -3.052607 -1.293111 -2.572266 41 1 0 -2.668750 1.785610 -2.423197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833045 0.000000 3 C 2.867294 1.393797 0.000000 4 C 2.757437 1.395855 2.397261 0.000000 5 C 4.145519 2.415910 1.388403 2.765144 0.000000 6 C 4.074208 2.424013 2.778003 1.387571 2.400769 7 C 4.627598 2.798597 2.409878 2.400628 1.389396 8 O 2.959410 3.730381 5.102533 3.432546 5.988985 9 Si 4.452417 4.881269 6.250951 4.162596 6.905396 10 H 2.249887 3.242585 4.611292 3.169514 5.599807 11 C 1.863858 2.923649 3.658290 3.793017 4.893617 12 C 1.858421 2.969364 3.270715 4.229207 4.630700 13 C 5.057569 4.827192 6.061175 3.687935 6.359727 14 C 5.817888 5.275810 6.358870 4.010597 6.432214 15 C 5.317958 4.990873 6.146571 3.846990 6.362972 16 C 6.684224 5.830084 6.727103 4.454646 6.522323 17 C 6.245934 5.564483 6.516972 4.299472 6.444193 18 C 6.874836 5.962888 6.802417 4.587502 6.528251 19 H 6.009097 5.556961 6.627286 4.403697 6.751623 20 H 5.121334 5.069024 6.261973 4.138307 6.634581 21 H 7.437458 6.463645 7.241236 5.103105 6.900087 22 H 6.721829 6.029128 6.887211 4.857262 6.764878 23 H 7.740234 6.675456 7.365012 5.308162 6.909654 24 H 2.405607 3.778030 4.228293 4.893269 5.555029 25 H 2.483569 2.953104 2.868218 4.246247 4.108148 26 C 2.685682 4.018230 4.486542 5.103930 5.815545 27 C 2.736472 3.800782 3.903162 5.111169 5.245128 28 H 5.709597 3.881132 3.389887 3.384221 2.146669 29 H 3.039402 2.153274 1.084198 3.386178 2.139317 30 H 2.843261 2.149339 3.381249 1.081786 3.846813 31 H 3.684643 4.820939 5.149552 5.882641 6.401916 32 H 2.972685 4.607090 5.259134 5.589149 6.619786 33 H 3.173062 3.722529 3.480905 5.074663 4.708059 34 H 2.460359 2.814822 3.252466 3.685285 4.344134 35 H 2.458713 3.531065 4.469454 4.066981 5.606551 36 H 5.008306 3.393639 2.142403 3.847954 1.082822 37 H 4.893896 3.398587 3.861201 2.139383 3.388641 38 H 3.683927 4.819687 4.841073 6.141540 6.154288 39 O 5.431949 5.825875 7.124677 5.121150 7.731511 40 H 5.323066 5.902496 7.172342 5.395017 7.886755 41 H 5.164637 5.853281 7.241580 5.234217 7.969064 6 7 8 9 10 6 C 0.000000 7 C 1.387114 0.000000 8 O 4.647925 5.805666 0.000000 9 Si 5.091154 6.415779 1.626832 0.000000 10 H 4.489394 5.554493 0.969972 2.337093 0.000000 11 C 4.993171 5.456552 3.341817 4.922183 3.078338 12 C 5.356581 5.520673 4.691557 6.209444 3.900611 13 C 4.160356 5.547380 2.945005 1.860504 3.380376 14 C 4.122372 5.449213 3.837824 2.846181 4.400548 15 C 4.188981 5.513949 3.717801 2.838911 3.825229 16 C 4.136947 5.338759 5.073853 4.145774 5.507269 17 C 4.194794 5.395657 4.980959 4.141733 5.054549 18 C 4.173206 5.311468 5.548660 4.660124 5.781402 19 H 4.581967 5.845471 3.876861 2.962640 4.604132 20 H 4.689874 5.953315 3.671368 2.960180 3.579021 21 H 4.602015 5.658069 5.881241 4.992030 6.376455 22 H 4.691428 5.750403 5.735926 4.984745 5.667248 23 H 4.659587 5.611786 6.600386 5.743039 6.794463 24 H 6.083003 6.360778 4.851483 6.314555 3.984000 25 H 5.173393 5.115966 5.400477 6.827798 4.582184 26 C 6.303336 6.608906 4.501445 6.120390 4.101617 27 C 6.199158 6.257248 5.316762 6.928644 4.706682 28 H 2.147132 1.082590 6.753501 7.220141 6.553215 29 H 3.862098 3.386558 5.665994 6.968542 5.102236 30 H 2.134123 3.375263 2.565332 3.104708 2.432984 31 H 7.002593 7.232204 5.252058 6.831792 4.991210 32 H 6.884712 7.331606 4.374490 5.956321 3.945009 33 H 5.985098 5.835946 5.824390 7.407624 5.283459 34 H 4.673466 4.954967 3.970784 5.437664 3.815206 35 H 5.287423 5.956759 2.748354 4.256742 2.767873 36 H 3.382653 2.145954 7.032858 7.983786 6.622294 37 H 1.083295 2.152563 4.889126 4.980484 4.874077 38 H 7.224887 7.232052 6.190081 7.801627 5.543675 39 O 5.930729 7.214424 2.575835 1.638145 3.518844 40 H 6.307269 7.512755 2.610677 2.232180 3.562697 41 H 6.202239 7.521780 2.540657 1.478442 2.928322 11 12 13 14 15 11 C 0.000000 12 C 2.701320 0.000000 13 C 5.831054 6.844255 0.000000 14 C 6.347852 7.641836 1.396949 0.000000 15 C 6.464817 6.941947 1.397504 2.398961 0.000000 16 C 7.358534 8.433383 2.423004 1.388684 2.772214 17 C 7.453580 7.795556 2.425480 2.776650 1.388024 18 C 7.860173 8.503597 2.799640 2.405108 2.402342 19 H 6.214698 7.859859 2.147553 1.083768 3.382902 20 H 6.433177 6.604072 2.155521 3.388356 1.085938 21 H 7.950250 9.183253 3.401881 2.146004 3.855069 22 H 8.103271 8.114692 3.404111 3.859316 2.146163 23 H 8.763074 9.297401 3.882559 3.386816 3.384360 24 H 3.360316 1.091253 7.081472 8.031690 7.085654 25 H 3.531563 1.089668 7.209076 7.959675 7.156584 26 C 1.529123 2.461812 7.184157 7.808825 7.726265 27 C 2.445839 1.533006 7.740576 8.406697 8.053792 28 H 6.497902 6.559383 6.157681 5.889944 6.062233 29 H 3.627523 2.820875 6.973494 7.338899 7.070060 30 H 3.865370 4.554254 2.688768 3.212952 2.972511 31 H 2.181296 3.436087 7.940356 8.449403 8.595188 32 H 2.161132 2.762586 7.216622 7.983679 7.729770 33 H 2.732476 2.163307 8.047366 8.562399 8.387863 34 H 1.091806 3.209915 6.107150 6.407467 6.786730 35 H 1.088563 3.614656 5.384243 5.879964 6.192619 36 H 5.643515 5.192850 7.425251 7.447724 7.396709 37 H 5.789064 6.308806 3.713895 3.455743 3.704835 38 H 3.424095 2.183921 8.695866 9.425402 8.959905 39 O 5.369070 7.202205 2.811144 3.108089 4.093922 40 H 4.965571 7.009167 3.641219 3.927530 4.905604 41 H 5.819951 6.730704 2.717908 3.907255 3.173646 16 17 18 19 20 16 C 0.000000 17 C 2.405212 0.000000 18 C 1.388685 1.389015 0.000000 19 H 2.143751 3.860396 3.385514 0.000000 20 H 3.858031 2.137017 3.380482 4.287523 0.000000 21 H 1.082874 3.386705 2.145911 2.467747 4.940861 22 H 3.387234 1.082668 2.147257 4.943062 2.457288 23 H 2.146330 2.146140 1.082933 4.279425 4.272857 24 H 8.871301 8.015743 8.864243 8.301588 6.591112 25 H 8.596054 7.847959 8.544652 8.267740 6.835638 26 C 8.837473 8.757944 9.271865 7.690699 7.546988 27 C 9.280164 8.953331 9.532576 8.443234 7.810224 28 H 5.536324 5.710669 5.441518 6.304375 6.588943 29 H 7.776867 7.513700 7.859979 7.559352 7.089892 30 H 3.879815 3.676154 4.080415 3.648511 3.269470 31 H 9.496831 9.620644 10.038794 8.212514 8.485154 32 H 9.092617 8.864299 9.492047 7.890085 7.432020 33 H 9.341795 9.173459 9.627644 8.567785 8.258627 34 H 7.307426 7.636001 7.875833 6.213336 6.901142 35 H 7.017208 7.276730 7.644216 5.627854 6.205483 36 H 7.458305 7.397335 7.433185 7.748695 7.661596 37 H 3.203830 3.463916 3.208206 4.017238 4.396295 38 H 10.315388 9.883261 10.527662 9.472221 8.633194 39 O 4.480196 5.216176 5.371216 2.647932 4.446045 40 H 5.303515 6.066118 6.230396 3.360718 5.178218 41 H 5.062445 4.521867 5.312376 4.177467 2.869385 21 22 23 24 25 21 H 0.000000 22 H 4.282024 0.000000 23 H 2.472233 2.473596 0.000000 24 H 9.699292 8.264384 9.687400 0.000000 25 H 9.328137 8.065767 9.243252 1.751532 0.000000 26 C 9.462201 9.326443 10.174982 2.914525 3.409741 27 C 9.934079 9.381497 10.350419 2.168554 2.209611 28 H 5.703261 5.998885 5.538101 7.398913 6.088831 29 H 8.297739 7.850696 8.435573 3.838147 2.290827 30 H 4.657541 4.350659 4.953027 5.047934 4.764778 31 H 10.040377 10.244923 10.938458 3.916212 4.286333 32 H 9.790962 9.407789 10.443703 2.799422 3.824552 33 H 9.906970 9.619369 10.382325 3.041737 2.428422 34 H 7.778639 8.318458 8.710064 4.078658 3.800601 35 H 7.596941 8.017040 8.606621 4.093781 4.502607 36 H 7.763267 7.655480 7.719846 6.138738 4.533393 37 H 3.624155 4.025255 3.630752 6.965722 6.173601 38 H 10.994582 10.260179 11.346719 2.406374 2.714987 39 O 5.052036 6.181935 6.414771 7.402989 7.906207 40 H 5.820203 7.020955 7.273621 7.215060 7.800562 41 H 5.988228 5.160062 6.361930 6.597287 7.373885 26 27 28 29 30 26 C 0.000000 27 C 1.528628 0.000000 28 H 7.651840 7.273188 0.000000 29 H 4.096214 3.233933 4.276719 0.000000 30 H 5.228574 5.466555 4.270407 4.286851 0.000000 31 H 1.091079 2.186697 8.233336 4.692820 6.039526 32 H 1.094091 2.157915 8.399630 4.928777 5.535921 33 H 2.146780 1.093517 6.787200 2.665293 5.608861 34 H 2.170582 2.797246 5.935588 3.229483 3.976076 35 H 2.202218 3.418802 6.974555 4.600620 3.875149 36 H 6.403813 5.673588 2.471871 2.455554 4.929607 37 H 7.172014 7.180920 2.486525 4.945339 2.445884 38 H 2.188096 1.090990 8.229407 4.062038 6.478988 39 O 6.590027 7.640654 7.959676 7.822926 4.162576 40 H 6.091252 7.271734 8.313261 7.768737 4.518917 41 H 6.797093 7.560482 8.334088 7.892534 4.176547 31 32 33 34 35 31 H 0.000000 32 H 1.761623 0.000000 33 H 2.467195 3.049954 0.000000 34 H 2.467156 3.064018 2.638134 0.000000 35 H 2.651074 2.465076 3.783564 1.768899 0.000000 36 H 6.901735 7.272311 4.990395 5.011041 6.436565 37 H 7.866463 7.689133 7.013648 5.508581 5.926486 38 H 2.593723 2.485113 1.761127 3.820595 4.302862 39 O 7.083689 6.468695 8.044909 5.753408 4.484475 40 H 6.481757 5.941916 7.692201 5.376773 3.981163 41 H 7.574923 6.417820 8.194279 6.509407 5.178688 36 37 38 39 40 36 H 0.000000 37 H 4.285982 0.000000 38 H 6.485458 8.215493 0.000000 39 O 8.780614 5.753319 8.528408 0.000000 40 H 8.907605 6.263452 8.120781 0.960184 0.000000 41 H 9.044447 6.082205 8.309465 2.596173 3.106137 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3919312 0.1903243 0.1424098 Leave Link 202 at Wed Feb 28 10:08:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1788.3248610943 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027939631 Hartrees. Nuclear repulsion after empirical dispersion term = 1788.3220671312 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3457 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.73D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 386.638 Ang**2 GePol: Cavity volume = 486.240 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145207117 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1788.3075464195 Hartrees. Leave Link 301 at Wed Feb 28 10:08:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40936 LenP2D= 88291. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.90D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 10:09:00 2018, MaxMem= 3087007744 cpu: 31.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:09:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 -0.000078 0.000076 Rot= 1.000000 0.000005 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18222040100 Leave Link 401 at Wed Feb 28 10:09:09 2018, MaxMem= 3087007744 cpu: 89.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2032 321. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 5.65D-12 for 1435 1210. E= -1403.71866340119 DIIS: error= 7.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71866340119 IErMin= 1 ErrMin= 7.69D-05 ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.07D-04 OVMax= 6.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -1403.71867676658 Delta-E= -0.000013365385 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71867676658 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.110D+01 Coeff: -0.993D-01 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.47D-04 DE=-1.34D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.08D+00 E= -1403.71867735899 Delta-E= -0.000000592414 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71867735899 IErMin= 3 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.377D+00 0.670D+00 Coeff: -0.469D-01 0.377D+00 0.670D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=6.92D-05 DE=-5.92D-07 OVMax= 5.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.57D-07 CP: 1.00D+00 1.08D+00 8.80D-01 E= -1403.71867741599 Delta-E= -0.000000056997 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71867741599 IErMin= 4 ErrMin= 4.61D-06 ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 7.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.915D-01 0.318D+00 0.772D+00 Coeff: 0.184D-02-0.915D-01 0.318D+00 0.772D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=4.10D-05 DE=-5.70D-08 OVMax= 2.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.08D+00 1.03D+00 8.34D-01 E= -1403.71867743452 Delta-E= -0.000000018531 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71867743452 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-10 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.500D-01 0.957D-01 0.297D+00 0.654D+00 Coeff: 0.247D-02-0.500D-01 0.957D-01 0.297D+00 0.654D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=3.65D-06 DE=-1.85D-08 OVMax= 8.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 1.08D+00 1.04D+00 8.47D-01 9.70D-01 E= -1403.71867743538 Delta-E= -0.000000000854 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71867743538 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-03-0.970D-02-0.216D-02 0.249D-01 0.295D+00 0.691D+00 Coeff: 0.854D-03-0.970D-02-0.216D-02 0.249D-01 0.295D+00 0.691D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.50D-06 DE=-8.54D-10 OVMax= 3.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.08D+00 1.04D+00 8.58D-01 1.03D+00 CP: 9.29D-01 E= -1403.71867743544 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71867743544 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-05 0.342D-02-0.153D-01-0.341D-01 0.189D-01 0.274D+00 Coeff-Com: 0.753D+00 Coeff: -0.841D-05 0.342D-02-0.153D-01-0.341D-01 0.189D-01 0.274D+00 Coeff: 0.753D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=7.33D-07 DE=-6.87D-11 OVMax= 1.11D-06 Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1403.71867744 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398857042230D+03 PE=-6.877756912665D+03 EE= 2.286873646580D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 10:20:57 2018, MaxMem= 3087007744 cpu: 8423.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:20:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47113848D+02 Leave Link 801 at Wed Feb 28 10:20:58 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:20:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:20:58 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:20:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:20:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40936 LenP2D= 88291. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 10:21:18 2018, MaxMem= 3087007744 cpu: 235.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:21:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:25:11 2018, MaxMem= 3087007744 cpu: 2785.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18720548D+00-2.83027963D-01 2.04229936D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002057614 0.001537887 0.000160366 2 6 0.000701975 0.000448876 0.000020471 3 6 0.000575581 0.000030049 -0.000030522 4 6 0.000640986 0.000266787 -0.000043806 5 6 0.000421438 -0.000479432 -0.000094873 6 6 0.000473139 -0.000280761 -0.000107972 7 6 0.000365524 -0.000616379 -0.000133191 8 8 -0.002080603 -0.000574051 -0.001858110 9 14 -0.003008790 0.000066537 -0.000789567 10 1 -0.000133957 -0.000060032 -0.000072937 11 6 0.000489871 0.000395124 0.000588600 12 6 0.001105741 -0.000364637 0.000604273 13 6 -0.000351631 -0.000006603 -0.000113119 14 6 -0.000137667 -0.000006770 0.000057072 15 6 -0.000269185 0.000001024 -0.000176002 16 6 0.000186119 -0.000035798 0.000124702 17 6 0.000050828 -0.000023712 -0.000105757 18 6 0.000282267 -0.000038129 0.000052803 19 1 -0.000022579 0.000001020 0.000010230 20 1 -0.000040601 0.000003668 -0.000023643 21 1 0.000029176 -0.000004401 0.000018515 22 1 0.000009435 -0.000001229 -0.000015450 23 1 0.000044453 -0.000004399 0.000007953 24 1 0.000158806 -0.000027986 0.000056975 25 1 0.000081105 -0.000060427 0.000077623 26 6 0.000474048 -0.000134954 0.000640989 27 6 0.000645050 -0.000590262 0.000713294 28 1 0.000018694 -0.000084701 -0.000014899 29 1 0.000049109 0.000003741 -0.000001033 30 1 0.000063329 0.000045425 -0.000000119 31 1 0.000007158 -0.000019383 0.000056641 32 1 0.000062874 -0.000004754 0.000049533 33 1 0.000027898 -0.000058039 0.000064539 34 1 0.000034626 0.000048546 0.000076540 35 1 0.000034321 0.000026196 0.000050257 36 1 0.000026386 -0.000065820 -0.000009564 37 1 0.000036266 -0.000036354 -0.000009592 38 1 0.000062782 -0.000078835 0.000065217 39 8 -0.002774652 0.000655350 0.000086713 40 1 -0.000290202 0.000109700 0.000023180 41 1 -0.000106734 0.000017919 -0.000006329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008790 RMS 0.000573012 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:25:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 300 Point Number: 45 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.970711 -0.147433 -1.234830 2 6 1.858051 -0.397031 0.577645 3 6 2.907869 -0.823265 1.389358 4 6 0.635404 -0.089995 1.177039 5 6 2.742203 -0.919068 2.764509 6 6 0.462076 -0.199035 2.549417 7 6 1.521000 -0.605146 3.348065 8 8 -0.910785 0.032051 -1.885113 9 14 -2.404950 0.599275 -1.581286 10 1 -0.083664 0.537169 -1.845447 11 6 1.840993 -1.862941 -1.951889 12 6 3.775017 -0.000524 -1.655101 13 6 -2.730081 1.053215 0.193454 14 6 -3.365576 0.162635 1.062062 15 6 -2.340142 2.299461 0.691286 16 6 -3.610454 0.509183 2.384327 17 6 -2.572583 2.647243 2.014778 18 6 -3.213926 1.751750 2.861023 19 1 -3.682673 -0.805637 0.692671 20 1 -1.851290 3.015244 0.037114 21 1 -4.113408 -0.188055 3.042742 22 1 -2.262422 3.616620 2.383937 23 1 -3.406981 2.023938 3.891260 24 1 3.853006 0.790378 -2.402914 25 1 4.371913 0.313758 -0.799346 26 6 2.992196 -1.938748 -2.955484 27 6 4.211928 -1.342979 -2.252620 28 1 1.399136 -0.676195 4.421425 29 1 3.867454 -1.074511 0.951688 30 1 -0.192013 0.248572 0.567929 31 1 3.169419 -2.962919 -3.287324 32 1 2.751918 -1.343737 -3.841634 33 1 4.522817 -2.020329 -1.452416 34 1 1.967057 -2.606731 -1.162633 35 1 0.861024 -2.003738 -2.404443 36 1 3.570785 -1.239365 3.383674 37 1 -0.497483 0.049463 2.986481 38 1 5.060064 -1.223934 -2.928455 39 8 -3.391489 -0.659708 -1.935153 40 1 -3.052607 -1.293111 -2.572266 41 1 -2.668750 1.785610 -2.423197 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.23093 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. Point Number 46 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:25:11 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.973305 -0.145503 -1.234626 2 6 0 1.860362 -0.395539 0.577715 3 6 0 2.909773 -0.823155 1.389258 4 6 0 0.637533 -0.089083 1.176909 5 6 0 2.743590 -0.920658 2.764201 6 6 0 0.463641 -0.199948 2.549080 7 6 0 1.522202 -0.607208 3.347630 8 8 0 -0.915902 0.030618 -1.889641 9 14 0 -2.409187 0.599373 -1.582396 10 1 0 -0.088654 0.535150 -1.848332 11 6 0 1.842575 -1.861674 -1.949980 12 6 0 3.778601 -0.001667 -1.653156 13 6 0 -2.731244 1.053181 0.193071 14 6 0 -3.366027 0.162598 1.062243 15 6 0 -2.341024 2.299449 0.690685 16 6 0 -3.609824 0.509058 2.384732 17 6 0 -2.572400 2.647158 2.014406 18 6 0 -3.212974 1.751617 2.861181 19 1 0 -3.683563 -0.805608 0.693062 20 1 0 -1.852885 3.015366 0.036137 21 1 0 -4.112249 -0.188238 3.043491 22 1 0 -2.262037 3.616568 2.383309 23 1 0 -3.405215 2.023770 3.891579 24 1 0 3.859129 0.789193 -2.400723 25 1 0 4.374880 0.311444 -0.796549 26 6 0 2.993784 -1.939215 -2.953356 27 6 0 4.214040 -1.344896 -2.250224 28 1 0 1.399863 -0.679588 4.420847 29 1 0 3.869388 -1.074333 0.951640 30 1 0 -0.189628 0.250412 0.567841 31 1 0 3.169726 -2.963672 -3.285003 32 1 0 2.754478 -1.344012 -3.839650 33 1 0 4.523851 -2.022521 -1.449843 34 1 0 1.968313 -2.604617 -1.159864 35 1 0 0.862546 -2.002581 -2.402397 36 1 0 3.571834 -1.241977 3.383290 37 1 0 -0.496053 0.048055 2.986119 38 1 0 5.062541 -1.226984 -2.925797 39 8 0 -3.398428 -0.657891 -1.934829 40 1 0 -3.062596 -1.291373 -2.573357 41 1 0 -2.672996 1.786352 -2.423390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832990 0.000000 3 C 2.867220 1.393815 0.000000 4 C 2.757348 1.395801 2.397296 0.000000 5 C 4.145457 2.415898 1.388377 2.765228 0.000000 6 C 4.074123 2.423915 2.777973 1.387581 2.400805 7 C 4.627497 2.798497 2.409815 2.400650 1.389399 8 O 2.967757 3.738596 5.110371 3.439654 5.996253 9 Si 4.458926 4.887226 6.256648 4.167762 6.910463 10 H 2.256458 3.248161 4.617093 3.173184 5.605037 11 C 1.863884 2.922175 3.656219 3.790995 4.890893 12 C 1.858749 2.968427 3.268943 4.228855 4.629129 13 C 5.060429 4.830071 6.064039 3.690713 6.362433 14 C 5.820566 5.278392 6.361156 4.013101 6.434090 15 C 5.319591 4.992732 6.148945 3.848805 6.365678 16 C 6.685771 5.831513 6.728365 4.456080 6.523339 17 C 6.246487 5.565202 6.518290 4.300243 6.446026 18 C 6.875477 5.963492 6.803237 4.588175 6.529250 19 H 6.012643 5.560267 6.630013 4.406743 6.753602 20 H 5.123052 5.071074 6.264830 4.140187 6.637936 21 H 7.438956 6.464914 7.242126 5.104350 6.900504 22 H 6.721664 6.029209 6.888171 4.857444 6.766669 23 H 7.740297 6.675407 7.365166 5.308238 6.910025 24 H 2.406195 3.777533 4.226689 4.893823 5.553779 25 H 2.483601 2.951479 2.865591 4.245317 4.105865 26 C 2.685668 4.016969 4.484523 5.102352 5.812961 27 C 2.736946 3.799778 3.901174 5.110157 5.242772 28 H 5.709505 3.881031 3.389833 3.384224 2.146670 29 H 3.039344 2.153315 1.084187 3.386200 2.139256 30 H 2.843222 2.149374 3.381354 1.081857 3.846968 31 H 3.684772 4.819785 5.147631 5.880810 6.399091 32 H 2.972004 4.605665 5.257080 5.587680 6.617416 33 H 3.174083 3.721859 3.479112 5.073606 4.705486 34 H 2.460255 2.812625 3.249304 3.682309 4.339937 35 H 2.458905 3.529772 4.467531 4.064916 5.603804 36 H 5.008263 3.393648 2.142405 3.848039 1.082823 37 H 4.893862 3.398512 3.861169 2.139408 3.388649 38 H 3.684160 4.818697 4.839131 6.140660 6.152028 39 O 5.441354 5.834087 7.132339 5.127908 7.737849 40 H 5.335308 5.913314 7.182669 5.403791 7.895489 41 H 5.170429 5.858209 7.246594 5.238226 7.973607 6 7 8 9 10 6 C 0.000000 7 C 1.387117 0.000000 8 O 4.653874 5.812072 0.000000 9 Si 5.095208 6.420032 1.627201 0.000000 10 H 4.492508 5.558584 0.969844 2.336604 0.000000 11 C 4.990424 5.453530 3.345684 4.926393 3.079732 12 C 5.356030 5.519590 4.700566 6.217312 3.909211 13 C 4.162739 5.549768 2.945979 1.860631 3.379195 14 C 4.124134 5.450722 3.838509 2.846125 4.399024 15 C 4.191272 5.516568 3.719765 2.839332 3.825249 16 C 4.137972 5.339561 5.075075 4.145816 5.506192 17 C 4.196360 5.397605 4.983157 4.142107 5.054732 18 C 4.174148 5.312492 5.550557 4.660377 5.781062 19 H 4.583768 5.846886 3.876800 2.962384 4.602139 20 H 4.692485 5.956529 3.673593 2.960768 3.579833 21 H 4.602537 5.658186 5.882204 4.991952 6.375150 22 H 4.692824 5.752448 5.738399 4.985172 5.667938 23 H 4.659965 5.612251 6.602412 5.743291 6.794273 24 H 6.083444 6.360403 4.861847 6.324356 3.994329 25 H 5.172286 5.114286 5.409814 6.835497 4.591234 26 C 6.301069 6.606226 4.505261 6.125035 4.104265 27 C 6.197557 6.255089 5.323379 6.934934 4.712671 28 H 2.147109 1.082589 6.759394 7.223816 6.556971 29 H 3.862056 3.386482 5.673869 6.974463 5.108461 30 H 2.134219 3.375366 2.571965 3.109942 2.434987 31 H 6.999828 7.229044 5.254061 6.835088 4.992276 32 H 6.882782 7.329282 4.377651 5.961155 3.947151 33 H 5.983182 5.833417 5.830927 7.413428 5.289205 34 H 4.669340 4.950370 3.974385 5.441194 3.816182 35 H 5.284481 5.953573 2.749489 4.259906 2.766198 36 H 3.382690 2.145972 7.040105 7.988818 6.627762 37 H 1.083292 2.152536 4.893834 4.983509 4.875977 38 H 7.223500 7.230077 6.196528 7.808138 5.549852 39 O 5.935548 7.219386 2.576630 1.638145 3.519294 40 H 6.313867 7.519743 2.612168 2.232458 3.564573 41 H 6.205589 7.525522 2.540644 1.478440 2.928313 11 12 13 14 15 11 C 0.000000 12 C 2.701097 0.000000 13 C 5.831712 6.848309 0.000000 14 C 6.348283 7.645003 1.396978 0.000000 15 C 6.464562 6.945397 1.397525 2.398920 0.000000 16 C 7.357904 8.435295 2.423087 1.388686 2.772210 17 C 7.452378 7.797596 2.425543 2.776598 1.388047 18 C 7.858862 8.505020 2.799765 2.405116 2.402388 19 H 6.216040 7.863520 2.147557 1.083765 3.382868 20 H 6.433242 6.608316 2.155531 3.388329 1.085933 21 H 7.949533 9.184705 3.401939 2.145991 3.855064 22 H 8.101628 8.116279 3.404152 3.859264 2.146164 23 H 8.761267 9.298048 3.882685 3.386834 3.384409 24 H 3.361064 1.091239 7.087346 8.036643 7.090809 25 H 3.530639 1.089662 7.212941 7.962342 7.160125 26 C 1.529071 2.461818 7.185428 7.809600 7.726933 27 C 2.445619 1.533089 7.743218 8.408471 8.055995 28 H 6.494671 6.558313 6.159757 5.890942 6.064899 29 H 3.625917 2.818477 6.976394 7.341216 7.072462 30 H 3.863958 4.554471 2.691599 3.215844 2.973576 31 H 2.181288 3.436150 7.940626 8.449152 8.595051 32 H 2.161109 2.762512 7.218207 7.984924 7.730646 33 H 2.732261 2.163466 8.049566 8.563614 8.389744 34 H 1.091813 3.208710 6.107025 6.407060 6.785631 35 H 1.088575 3.615024 5.384186 5.879843 6.191727 36 H 5.640756 5.191041 7.427922 7.449429 7.399575 37 H 5.786305 6.308567 3.715841 3.457046 3.706981 38 H 3.423920 2.183923 8.698825 9.427415 8.962558 39 O 5.377493 7.212469 2.810847 3.107522 4.093567 40 H 4.977403 7.022256 3.641408 3.927301 4.905980 41 H 5.824311 6.738945 2.717867 3.907237 3.173474 16 17 18 19 20 16 C 0.000000 17 C 2.405174 0.000000 18 C 1.388685 1.389012 0.000000 19 H 2.143719 3.860341 3.385498 0.000000 20 H 3.858019 2.137014 3.380499 4.287514 0.000000 21 H 1.082874 3.386683 2.145919 2.467678 4.940848 22 H 3.387204 1.082668 2.147250 4.943007 2.457248 23 H 2.146347 2.146153 1.082934 4.279413 4.272871 24 H 8.874926 8.019350 8.867273 8.307051 6.597063 25 H 8.597389 7.849951 8.545678 8.270747 6.840294 26 C 8.837243 8.757619 9.271188 7.692099 7.548188 27 C 9.280776 8.954291 9.532858 8.445466 7.813252 28 H 5.536750 5.712886 5.442571 6.305036 6.592324 29 H 7.778142 7.515025 7.860801 7.562152 7.092827 30 H 3.881460 3.676214 4.080888 3.652183 3.270185 31 H 9.495686 9.619624 10.037349 8.212783 8.485605 32 H 9.092917 8.864256 9.491814 7.892004 7.433283 33 H 9.341816 9.174078 9.627435 8.569397 8.261429 34 H 7.305802 7.633820 7.873456 6.213974 6.900448 35 H 7.016198 7.275100 7.642586 5.628651 6.204822 36 H 7.459186 7.399380 7.434233 7.750389 7.665245 37 H 3.204646 3.465657 3.209266 4.018341 4.398673 38 H 10.316272 9.884680 10.528310 9.474599 8.636765 39 O 4.479405 5.215566 5.370459 2.647439 4.445923 40 H 5.303174 6.066292 6.230297 3.360218 5.178886 41 H 5.062328 4.521631 5.312200 4.177532 2.869204 21 22 23 24 25 21 H 0.000000 22 H 4.282017 0.000000 23 H 2.472272 2.473608 0.000000 24 H 9.702458 8.267387 9.689579 0.000000 25 H 9.328823 8.067467 9.243402 1.751462 0.000000 26 C 9.461702 9.325792 10.173769 2.915208 3.409503 27 C 9.934201 9.382182 10.350010 2.168628 2.209638 28 H 5.702798 6.001502 5.538686 7.398589 6.087207 29 H 8.298646 7.851663 8.435718 3.835515 2.287371 30 H 4.659207 4.349922 4.952983 5.049266 4.764453 31 H 10.038926 10.243699 10.936533 3.916787 4.286162 32 H 9.791087 9.407338 10.442973 2.800237 3.824487 33 H 9.906405 9.619806 10.381395 3.041672 2.428246 34 H 7.776909 8.315834 8.707115 4.078340 3.798285 35 H 7.595928 8.015039 8.604617 4.095548 4.502217 36 H 7.763437 7.657642 7.720277 6.137019 4.530900 37 H 3.624361 4.026955 3.631326 6.966704 6.172839 38 H 10.994915 10.261387 11.346670 2.406008 2.715389 39 O 5.051117 6.181319 6.413921 7.415068 7.915782 40 H 5.819593 7.021205 7.273443 7.229718 7.812945 41 H 5.988092 5.159742 6.361710 6.607836 7.382040 26 27 28 29 30 26 C 0.000000 27 C 1.528606 0.000000 28 H 7.648929 7.270860 0.000000 29 H 4.094349 3.231705 4.276654 0.000000 30 H 5.227562 5.466149 4.270484 4.286940 0.000000 31 H 1.091081 2.186732 8.229798 4.691298 6.038211 32 H 1.094098 2.157915 8.397157 4.926683 5.534972 33 H 2.146765 1.093512 6.784377 2.663551 5.608400 34 H 2.170475 2.796260 5.930700 3.227120 3.974023 35 H 2.202214 3.418804 6.971060 4.599164 3.873675 36 H 6.401044 5.670934 2.471895 2.455517 4.929764 37 H 7.169768 7.179455 2.486444 4.945294 2.446000 38 H 2.188101 1.090988 8.227273 4.059733 6.478694 39 O 6.598451 7.649910 7.963584 7.831109 4.169505 40 H 6.102773 7.284004 8.319057 7.779788 4.527491 41 H 6.802434 7.567428 8.337422 7.897919 4.180155 31 32 33 34 35 31 H 0.000000 32 H 1.761636 0.000000 33 H 2.467232 3.049956 0.000000 34 H 2.467494 3.064054 2.636986 0.000000 35 H 2.650617 2.465525 3.783241 1.768914 0.000000 36 H 6.898700 7.269755 4.987460 5.006827 6.433735 37 H 7.863550 7.687322 7.011739 5.504448 5.923429 38 H 2.593812 2.485151 1.761110 3.819769 4.302959 39 O 7.090856 6.477450 8.053566 5.761269 4.492517 40 H 6.491907 5.953538 7.703963 5.388193 3.992716 41 H 7.579083 6.423585 8.200605 6.512976 5.182327 36 37 38 39 40 36 H 0.000000 37 H 4.285981 0.000000 38 H 6.482824 8.214283 0.000000 39 O 8.786814 5.756550 8.537791 0.000000 40 H 8.916263 6.268093 8.133032 0.960105 0.000000 41 H 9.049100 6.084698 8.316919 2.596009 3.105909 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3916808 0.1901670 0.1422945 Leave Link 202 at Wed Feb 28 10:25:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1787.8640545575 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027927068 Hartrees. Nuclear repulsion after empirical dispersion term = 1787.8612618507 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 386.815 Ang**2 GePol: Cavity volume = 486.433 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145208845 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1787.8467409662 Hartrees. Leave Link 301 at Wed Feb 28 10:25:12 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40935 LenP2D= 88285. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.90D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 10:25:15 2018, MaxMem= 3087007744 cpu: 30.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:25:15 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 -0.000077 0.000076 Rot= 1.000000 0.000005 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18235194855 Leave Link 401 at Wed Feb 28 10:25:22 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2324. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1312 31. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-12 for 1433 1211. E= -1403.71884236825 DIIS: error= 7.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71884236825 IErMin= 1 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=5.18D-04 OVMax= 6.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.97D-06 CP: 1.00D+00 E= -1403.71885566376 Delta-E= -0.000013295503 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71885566376 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.17D-04 DE=-1.33D-05 OVMax= 1.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.08D+00 E= -1403.71885626678 Delta-E= -0.000000603023 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71885626678 IErMin= 3 ErrMin= 7.20D-06 ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.292D+00 0.747D+00 Coeff: -0.390D-01 0.292D+00 0.747D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=4.95D-05 DE=-6.03D-07 OVMax= 5.89D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 1.08D+00 9.39D-01 E= -1403.71885630405 Delta-E= -0.000000037273 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71885630405 IErMin= 4 ErrMin= 4.37D-06 ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.936D-01 0.400D+00 0.692D+00 Coeff: 0.195D-02-0.936D-01 0.400D+00 0.692D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=3.80D-05 DE=-3.73D-08 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.08D+00 1.08D+00 7.71D-01 E= -1403.71885632514 Delta-E= -0.000000021088 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71885632514 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.490D-01 0.117D+00 0.263D+00 0.666D+00 Coeff: 0.248D-02-0.490D-01 0.117D+00 0.263D+00 0.666D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=3.52D-06 DE=-2.11D-08 OVMax= 7.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.08D+00 1.09D+00 7.85D-01 9.70D-01 E= -1403.71885632580 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71885632580 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 7.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-03-0.875D-02-0.328D-02 0.213D-01 0.286D+00 0.704D+00 Coeff: 0.816D-03-0.875D-02-0.328D-02 0.213D-01 0.286D+00 0.704D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.34D-06 DE=-6.59D-10 OVMax= 3.51D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.08D+00 1.10D+00 7.95D-01 1.03D+00 CP: 9.39D-01 E= -1403.71885632600 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71885632600 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-05 0.347D-02-0.190D-01-0.300D-01 0.199D-01 0.294D+00 Coeff-Com: 0.731D+00 Coeff: -0.950D-05 0.347D-02-0.190D-01-0.300D-01 0.199D-01 0.294D+00 Coeff: 0.731D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=8.00D-07 DE=-1.98D-10 OVMax= 1.05D-06 Error on total polarization charges = 0.00986 SCF Done: E(RM062X) = -1403.71885633 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.398854136309D+03 PE=-6.876829481391D+03 EE= 2.286409747790D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 10:37:07 2018, MaxMem= 3087007744 cpu: 8393.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:37:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46862501D+02 Leave Link 801 at Wed Feb 28 10:37:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:37:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:37:08 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:37:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:37:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40935 LenP2D= 88285. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 10:37:28 2018, MaxMem= 3087007744 cpu: 237.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:37:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:41:21 2018, MaxMem= 3087007744 cpu: 2787.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18515875D+00-2.84133294D-01 2.05413237D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001941665 0.001456655 0.000154919 2 6 0.000681560 0.000440546 0.000024056 3 6 0.000560697 0.000036172 -0.000027309 4 6 0.000627671 0.000278883 -0.000032921 5 6 0.000408174 -0.000472226 -0.000091445 6 6 0.000462714 -0.000265022 -0.000097982 7 6 0.000351495 -0.000615779 -0.000127341 8 8 -0.002005707 -0.000560160 -0.001752287 9 14 -0.002886502 0.000068530 -0.000764274 10 1 -0.000121887 -0.000055014 -0.000068577 11 6 0.000459869 0.000373111 0.000549456 12 6 0.001032002 -0.000328772 0.000556305 13 6 -0.000342772 -0.000014777 -0.000116613 14 6 -0.000131967 -0.000013896 0.000050430 15 6 -0.000258005 -0.000006614 -0.000184208 16 6 0.000189921 -0.000038991 0.000115822 17 6 0.000057953 -0.000026979 -0.000117284 18 6 0.000286734 -0.000039850 0.000040495 19 1 -0.000022005 0.000000407 0.000009770 20 1 -0.000039345 0.000002469 -0.000024309 21 1 0.000029364 -0.000004428 0.000018047 22 1 0.000009945 -0.000001490 -0.000016467 23 1 0.000044674 -0.000004318 0.000006943 24 1 0.000147451 -0.000025674 0.000047641 25 1 0.000076601 -0.000050318 0.000072313 26 6 0.000476935 -0.000143307 0.000631986 27 6 0.000618776 -0.000556176 0.000718653 28 1 0.000017649 -0.000085422 -0.000014868 29 1 0.000048053 0.000004673 -0.000001006 30 1 0.000062478 0.000046767 0.000000928 31 1 0.000010075 -0.000020229 0.000057910 32 1 0.000063734 -0.000007521 0.000047331 33 1 0.000024950 -0.000052569 0.000067447 34 1 0.000028542 0.000047168 0.000069442 35 1 0.000036790 0.000027478 0.000045852 36 1 0.000025455 -0.000065021 -0.000009561 37 1 0.000035733 -0.000034351 -0.000008642 38 1 0.000061481 -0.000076317 0.000067366 39 8 -0.002708758 0.000707612 0.000140985 40 1 -0.000261929 0.000059019 -0.000034199 41 1 -0.000100265 0.000015731 -0.000004804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886502 RMS 0.000551255 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:41:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 300 Point Number: 46 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.973305 -0.145503 -1.234626 2 6 1.860362 -0.395539 0.577715 3 6 2.909773 -0.823155 1.389258 4 6 0.637533 -0.089083 1.176909 5 6 2.743590 -0.920658 2.764201 6 6 0.463641 -0.199948 2.549080 7 6 1.522202 -0.607208 3.347630 8 8 -0.915902 0.030618 -1.889641 9 14 -2.409187 0.599373 -1.582396 10 1 -0.088654 0.535150 -1.848332 11 6 1.842575 -1.861674 -1.949980 12 6 3.778601 -0.001667 -1.653156 13 6 -2.731244 1.053181 0.193071 14 6 -3.366027 0.162598 1.062243 15 6 -2.341024 2.299449 0.690685 16 6 -3.609824 0.509058 2.384732 17 6 -2.572400 2.647158 2.014406 18 6 -3.212974 1.751617 2.861181 19 1 -3.683563 -0.805608 0.693062 20 1 -1.852885 3.015366 0.036137 21 1 -4.112249 -0.188238 3.043491 22 1 -2.262037 3.616568 2.383309 23 1 -3.405215 2.023770 3.891579 24 1 3.859129 0.789193 -2.400723 25 1 4.374880 0.311444 -0.796549 26 6 2.993784 -1.939215 -2.953356 27 6 4.214040 -1.344896 -2.250224 28 1 1.399863 -0.679588 4.420847 29 1 3.869388 -1.074333 0.951640 30 1 -0.189628 0.250412 0.567841 31 1 3.169726 -2.963672 -3.285003 32 1 2.754478 -1.344012 -3.839650 33 1 4.523851 -2.022521 -1.449843 34 1 1.968313 -2.604617 -1.159864 35 1 0.862546 -2.002581 -2.402397 36 1 3.571834 -1.241977 3.383290 37 1 -0.496053 0.048055 2.986119 38 1 5.062541 -1.226984 -2.925797 39 8 -3.398428 -0.657891 -1.934829 40 1 -3.062596 -1.291373 -2.573357 41 1 -2.672996 1.786352 -2.423390 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.34738 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. Point Number 47 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:41:21 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.975851 -0.143602 -1.234421 2 6 0 1.862692 -0.394019 0.577799 3 6 0 2.911698 -0.823024 1.389163 4 6 0 0.639698 -0.088097 1.176808 5 6 0 2.744984 -0.922289 2.763890 6 6 0 0.465230 -0.200844 2.548762 7 6 0 1.523403 -0.609346 3.347196 8 8 0 -0.921010 0.029173 -1.894081 9 14 0 -2.413407 0.599474 -1.583513 10 1 0 -0.093625 0.533142 -1.851195 11 6 0 1.844127 -1.860419 -1.948130 12 6 0 3.782082 -0.002726 -1.651296 13 6 0 -2.732422 1.053121 0.192659 14 6 0 -3.366476 0.162537 1.062406 15 6 0 -2.341904 2.299412 0.690032 16 6 0 -3.609157 0.508917 2.385121 17 6 0 -2.572187 2.647059 2.013982 18 6 0 -3.211970 1.751474 2.861302 19 1 0 -3.684460 -0.805604 0.693446 20 1 0 -1.854489 3.015452 0.035090 21 1 0 -4.111036 -0.188428 3.044244 22 1 0 -2.261615 3.616504 2.382617 23 1 0 -3.403372 2.023597 3.891866 24 1 0 3.865038 0.787981 -2.398750 25 1 0 4.377740 0.309417 -0.793907 26 6 0 2.995444 -1.939730 -2.951174 27 6 0 4.216146 -1.346771 -2.247716 28 1 0 1.400574 -0.683136 4.420260 29 1 0 3.871347 -1.074116 0.951593 30 1 0 -0.187191 0.252370 0.567791 31 1 0 3.170162 -2.964489 -3.282536 32 1 0 2.757176 -1.344408 -3.837676 33 1 0 4.524810 -2.024577 -1.447051 34 1 0 1.969387 -2.602550 -1.157179 35 1 0 0.864086 -2.001345 -2.400522 36 1 0 3.572884 -1.244661 3.382893 37 1 0 -0.494594 0.046673 2.985782 38 1 0 5.065073 -1.230053 -2.922958 39 8 0 -3.405407 -0.656013 -1.934453 40 1 0 -3.072963 -1.289433 -2.574905 41 1 0 -2.677158 1.787102 -2.423590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832936 0.000000 3 C 2.867161 1.393833 0.000000 4 C 2.757247 1.395748 2.397331 0.000000 5 C 4.145408 2.415886 1.388352 2.765309 0.000000 6 C 4.074030 2.423821 2.777946 1.387591 2.400841 7 C 4.627401 2.798401 2.409754 2.400671 1.389402 8 O 2.976038 3.746769 5.118162 3.446726 6.003456 9 Si 4.465379 4.893191 6.262351 4.172958 6.915538 10 H 2.262990 3.253738 4.622885 3.176870 5.610257 11 C 1.863918 2.920785 3.654233 3.789064 4.888227 12 C 1.859059 2.967496 3.267239 4.228479 4.627638 13 C 5.063254 4.832972 6.066930 3.693525 6.365175 14 C 5.823195 5.280984 6.363456 4.015637 6.435980 15 C 5.321169 4.994576 6.151319 3.850597 6.368412 16 C 6.687240 5.832910 6.729603 4.457490 6.524334 17 C 6.246964 5.565871 6.519576 4.300947 6.447861 18 C 6.876027 5.964036 6.804010 4.588779 6.530222 19 H 6.016148 5.563602 6.632770 4.409853 6.755598 20 H 5.124723 5.073111 6.267691 4.142041 6.641333 21 H 7.440375 6.466146 7.242983 5.105571 6.900881 22 H 6.721420 6.029226 6.889088 4.857537 6.768459 23 H 7.740259 6.675278 7.365248 5.308221 6.910344 24 H 2.406770 3.777083 4.225219 4.894379 5.552693 25 H 2.483617 2.949893 2.863127 4.244372 4.103768 26 C 2.685681 4.015719 4.482473 5.100815 5.810325 27 C 2.737390 3.798686 3.899075 5.109071 5.240296 28 H 5.709419 3.880935 3.389781 3.384226 2.146670 29 H 3.039312 2.153358 1.084177 3.386223 2.139197 30 H 2.843152 2.149404 3.381455 1.081926 3.847119 31 H 3.684909 4.818607 5.145624 5.878998 6.396141 32 H 2.971421 4.604320 5.255051 5.586330 6.615059 33 H 3.174975 3.720969 3.477063 5.072345 4.702642 34 H 2.460169 2.810541 3.246309 3.679408 4.335852 35 H 2.459070 3.528613 4.465744 4.063023 5.601187 36 H 5.008237 3.393657 2.142407 3.848121 1.082824 37 H 4.893814 3.398439 3.861139 2.139432 3.388656 38 H 3.684403 4.817623 4.837053 6.139713 6.149615 39 O 5.450738 5.842338 7.140037 5.134719 7.744200 40 H 5.347930 5.924694 7.193577 5.413171 7.904811 41 H 5.176122 5.863093 7.251562 5.242210 7.978118 6 7 8 9 10 6 C 0.000000 7 C 1.387120 0.000000 8 O 4.659766 5.818406 0.000000 9 Si 5.099290 6.424299 1.627558 0.000000 10 H 4.495628 5.562673 0.969737 2.336117 0.000000 11 C 4.987743 5.450553 3.349546 4.930578 3.081138 12 C 5.355487 5.518564 4.709462 6.225056 3.917680 13 C 4.165169 5.552203 2.946892 1.860741 3.378013 14 C 4.125927 5.452247 3.839129 2.846075 4.397497 15 C 4.193586 5.519239 3.721634 2.839702 3.825219 16 C 4.138982 5.340345 5.076206 4.145851 5.505083 17 C 4.197909 5.399582 4.985245 4.142438 5.054850 18 C 4.175049 5.313504 5.552341 4.660600 5.780661 19 H 4.585615 5.848312 3.876700 2.962155 4.600167 20 H 4.695126 5.959812 3.675725 2.961287 3.580584 21 H 4.603028 5.658256 5.883084 4.991881 6.373820 22 H 4.694192 5.754527 5.740759 4.985549 5.668551 23 H 4.660273 5.612679 6.604319 5.743512 6.794014 24 H 6.083942 6.360163 4.872036 6.333958 4.004469 25 H 5.171222 5.112739 5.419010 6.843047 4.600110 26 C 6.298809 6.603506 4.509172 6.129740 4.106993 27 C 6.195863 6.252816 5.329976 6.941182 4.718625 28 H 2.147086 1.082589 6.765208 7.227506 6.560725 29 H 3.862018 3.386409 5.681706 6.980386 5.114675 30 H 2.134315 3.375467 2.578589 3.115226 2.437023 31 H 6.997029 7.225778 5.256187 6.838475 4.993442 32 H 6.880941 7.326998 4.381021 5.966143 3.949477 33 H 5.981029 5.830620 5.837352 7.419105 5.294827 34 H 4.665263 4.945823 3.977862 5.444594 3.817099 35 H 5.281695 5.950515 2.750646 4.263065 2.764525 36 H 3.382727 2.145990 7.047283 7.993854 6.633216 37 H 1.083289 2.152509 4.898490 4.986571 4.877886 38 H 7.222018 7.227969 6.203017 7.814662 5.556050 39 O 5.940389 7.224345 2.577467 1.638130 3.519790 40 H 6.321061 7.527310 2.614029 2.232900 3.566791 41 H 6.208930 7.529253 2.540620 1.478430 2.928258 11 12 13 14 15 11 C 0.000000 12 C 2.700889 0.000000 13 C 5.832366 6.852281 0.000000 14 C 6.348705 7.648096 1.397005 0.000000 15 C 6.464281 6.948730 1.397542 2.398884 0.000000 16 C 7.357250 8.437112 2.423161 1.388686 2.772207 17 C 7.451141 7.799510 2.425599 2.776552 1.388068 18 C 7.857513 8.506323 2.799878 2.405124 2.402429 19 H 6.217381 7.867126 2.147562 1.083763 3.382838 20 H 6.433276 6.612430 2.155537 3.388305 1.085926 21 H 7.948793 9.186071 3.401993 2.145980 3.855060 22 H 8.099948 8.117731 3.404189 3.859218 2.146165 23 H 8.759416 9.298568 3.882798 3.386850 3.384454 24 H 3.361720 1.091232 7.093109 8.041492 7.095853 25 H 3.529818 1.089660 7.216704 7.964946 7.163503 26 C 1.529026 2.461801 7.186745 7.810402 7.727612 27 C 2.445416 1.533162 7.745807 8.410177 8.058103 28 H 6.491466 6.557312 6.161888 5.891954 6.067647 29 H 3.624402 2.816181 6.979318 7.343546 7.074856 30 H 3.862640 4.554618 2.694463 3.218784 2.974577 31 H 2.181280 3.436194 7.940949 8.448932 8.594929 32 H 2.161091 2.762390 7.219934 7.986289 7.731635 33 H 2.732049 2.163618 8.051602 8.564650 8.391410 34 H 1.091812 3.207663 6.106800 6.406536 6.784442 35 H 1.088577 3.615317 5.384165 5.879789 6.190832 36 H 5.638046 5.189338 7.430632 7.451147 7.402478 37 H 5.783606 6.308319 3.717842 3.458397 3.709158 38 H 3.423762 2.183923 8.701775 9.429393 8.965161 39 O 5.385943 7.222669 2.810455 3.106880 4.093103 40 H 4.989654 7.035646 3.641833 3.927391 4.906534 41 H 5.828592 6.746977 2.717819 3.907242 3.173247 16 17 18 19 20 16 C 0.000000 17 C 2.405141 0.000000 18 C 1.388687 1.389009 0.000000 19 H 2.143689 3.860291 3.385483 0.000000 20 H 3.858008 2.137011 3.380514 4.287505 0.000000 21 H 1.082874 3.386662 2.145927 2.467616 4.940836 22 H 3.387177 1.082668 2.147243 4.942957 2.457213 23 H 2.146365 2.146164 1.082934 4.279402 4.272883 24 H 8.878452 8.022858 8.870204 8.312407 6.602893 25 H 8.598637 7.851770 8.546566 8.273728 6.844746 26 C 8.837006 8.757278 9.270483 7.693544 7.549401 27 C 9.281279 8.955122 9.533001 8.447655 7.816189 28 H 5.537165 5.715173 5.443642 6.305690 6.595810 29 H 7.779392 7.516311 7.861572 7.564982 7.095755 30 H 3.883087 3.676168 4.081274 3.655953 3.270822 31 H 9.494528 9.618583 10.035869 8.213103 8.486074 32 H 9.093307 8.864301 9.491655 7.894052 7.434660 33 H 9.341604 9.174437 9.626954 8.570866 8.264024 34 H 7.304059 7.631550 7.870971 6.214485 6.899673 35 H 7.015248 7.273478 7.640987 5.629539 6.204121 36 H 7.460048 7.401439 7.435263 7.752093 7.668946 37 H 3.205459 3.467390 3.210292 4.019506 4.401085 38 H 10.317073 9.886005 10.528846 9.476965 8.640295 39 O 4.478537 5.214852 5.369607 2.646903 4.445684 40 H 5.303153 6.066683 6.230473 3.360080 5.179653 41 H 5.062221 4.521348 5.312003 4.177642 2.868926 21 22 23 24 25 21 H 0.000000 22 H 4.282010 0.000000 23 H 2.472308 2.473619 0.000000 24 H 9.705531 8.270302 9.691665 0.000000 25 H 9.329447 8.068964 9.243408 1.751402 0.000000 26 C 9.461192 9.325113 10.172512 2.915780 3.409282 27 C 9.934212 9.382722 10.349439 2.168699 2.209668 28 H 5.702280 6.004209 5.539269 7.398424 6.085739 29 H 8.299522 7.852577 8.435790 3.833046 2.284156 30 H 4.660867 4.349049 4.952831 5.050525 4.764039 31 H 10.037455 10.242443 10.934550 3.917265 4.286021 32 H 9.791295 9.406964 10.442300 2.800884 3.824382 33 H 9.905605 9.619965 10.380164 3.041630 2.428118 34 H 7.775056 8.313133 8.704058 4.078075 3.796273 35 H 7.594998 8.013031 8.602645 4.097079 4.501844 36 H 7.763565 7.659821 7.720668 6.135502 4.528643 37 H 3.624547 4.028630 3.631832 6.967720 6.172093 38 H 10.995156 10.262485 11.346480 2.405688 2.715741 39 O 5.050146 6.180595 6.412979 7.426982 7.925293 40 H 5.819334 7.021648 7.273546 7.244484 7.825680 41 H 5.987983 5.159362 6.361469 6.618096 7.389926 26 27 28 29 30 26 C 0.000000 27 C 1.528583 0.000000 28 H 7.645958 7.268409 0.000000 29 H 4.092442 3.229367 4.276591 0.000000 30 H 5.226622 5.465685 4.270561 4.287026 0.000000 31 H 1.091082 2.186766 8.226122 4.689672 6.036971 32 H 1.094105 2.157909 8.394711 4.924585 5.534179 33 H 2.146752 1.093508 6.781272 2.661557 5.607765 34 H 2.170378 2.795385 5.925836 3.224978 3.972017 35 H 2.202204 3.418790 6.967681 4.597831 3.872377 36 H 6.398200 5.668154 2.471917 2.455480 4.929915 37 H 7.167539 7.177901 2.486365 4.945253 2.446117 38 H 2.188105 1.090986 8.224994 4.057270 6.478362 39 O 6.607007 7.659200 7.967469 7.839337 4.176518 40 H 6.114739 7.296674 8.325412 7.791405 4.536671 41 H 6.807792 7.574281 8.340759 7.903249 4.183742 31 32 33 34 35 31 H 0.000000 32 H 1.761647 0.000000 33 H 2.467288 3.049958 0.000000 34 H 2.467793 3.064082 2.635956 0.000000 35 H 2.650204 2.465921 3.782928 1.768909 0.000000 36 H 6.895501 7.267183 4.984254 5.002731 6.431023 37 H 7.860620 7.685617 7.009601 5.500338 5.920529 38 H 2.593888 2.485191 1.761094 3.819031 4.303037 39 O 7.098203 6.486415 8.062187 5.769018 4.500634 40 H 6.502551 5.965580 7.716129 5.399956 4.004696 41 H 7.583308 6.429463 8.206757 6.516381 5.185873 36 37 38 39 40 36 H 0.000000 37 H 4.285980 0.000000 38 H 6.480015 8.212986 0.000000 39 O 8.793021 5.759801 8.547262 0.000000 40 H 8.925506 6.273310 8.145692 0.960166 0.000000 41 H 9.053721 6.087198 8.324346 2.595846 3.105580 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3914324 0.1900111 0.1421806 Leave Link 202 at Wed Feb 28 10:41:22 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1787.4079089800 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027914420 Hartrees. Nuclear repulsion after empirical dispersion term = 1787.4051175380 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 386.991 Ang**2 GePol: Cavity volume = 486.623 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145212758 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1787.3905962623 Hartrees. Leave Link 301 at Wed Feb 28 10:41:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40927 LenP2D= 88261. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.91D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 10:41:25 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:41:25 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 -0.000075 0.000072 Rot= 1.000000 0.000005 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18247792711 Leave Link 401 at Wed Feb 28 10:41:32 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 6.12D-15 for 1243 426. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-12 for 1509 1212. E= -1403.71901388097 DIIS: error= 8.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71901388097 IErMin= 1 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=5.31D-04 OVMax= 6.57D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.98D-06 CP: 1.00D+00 E= -1403.71902767372 Delta-E= -0.000013792752 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71902767372 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.42D-04 DE=-1.38D-05 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 E= -1403.71902829666 Delta-E= -0.000000622940 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71902829666 IErMin= 3 ErrMin= 8.67D-06 ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.358D+00 0.687D+00 Coeff: -0.457D-01 0.358D+00 0.687D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=6.75D-05 DE=-6.23D-07 OVMax= 5.27D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.08D+00 8.93D-01 E= -1403.71902834980 Delta-E= -0.000000053146 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71902834980 IErMin= 4 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.953D-01 0.337D+00 0.756D+00 Coeff: 0.229D-02-0.953D-01 0.337D+00 0.756D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=4.22D-05 DE=-5.31D-08 OVMax= 2.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.08D+00 1.04D+00 8.17D-01 E= -1403.71902836925 Delta-E= -0.000000019447 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71902836925 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.502D-01 0.100D+00 0.287D+00 0.660D+00 Coeff: 0.259D-02-0.502D-01 0.100D+00 0.287D+00 0.660D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=3.40D-06 DE=-1.94D-08 OVMax= 8.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.08D+00 1.05D+00 8.28D-01 9.66D-01 E= -1403.71902837011 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71902837011 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 7.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.898D-02-0.390D-02 0.196D-01 0.299D+00 0.693D+00 Coeff: 0.844D-03-0.898D-02-0.390D-02 0.196D-01 0.299D+00 0.693D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.36D-06 DE=-8.60D-10 OVMax= 3.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.08D+00 1.06D+00 8.39D-01 1.03D+00 CP: 9.10D-01 E= -1403.71902837030 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71902837030 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.355D-02-0.163D-01-0.335D-01 0.234D-01 0.276D+00 Coeff-Com: 0.746D+00 Coeff: -0.218D-04 0.355D-02-0.163D-01-0.335D-01 0.234D-01 0.276D+00 Coeff: 0.746D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=7.02D-07 DE=-1.86D-10 OVMax= 1.08D-06 Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1403.71902837 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 KE= 1.398851089759D+03 PE=-6.875911868228D+03 EE= 2.285951153836D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 10:53:23 2018, MaxMem= 3087007744 cpu: 8457.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:53:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46597635D+02 Leave Link 801 at Wed Feb 28 10:53:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:53:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:53:23 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:53:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:53:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40927 LenP2D= 88261. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 10:53:44 2018, MaxMem= 3087007744 cpu: 237.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:53:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:57:36 2018, MaxMem= 3087007744 cpu: 2780.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18288037D+00-2.85284869D-01 2.06095968D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001828689 0.001383605 0.000147209 2 6 0.000660840 0.000430904 0.000026904 3 6 0.000545208 0.000040066 -0.000024671 4 6 0.000614080 0.000287791 -0.000022689 5 6 0.000395429 -0.000465118 -0.000088663 6 6 0.000452513 -0.000250028 -0.000087827 7 6 0.000339081 -0.000612531 -0.000121427 8 8 -0.001921184 -0.000539863 -0.001651047 9 14 -0.002765106 0.000067753 -0.000737711 10 1 -0.000121943 -0.000058171 -0.000064488 11 6 0.000435411 0.000357577 0.000511698 12 6 0.000964749 -0.000291702 0.000511254 13 6 -0.000333721 -0.000020746 -0.000118954 14 6 -0.000126070 -0.000020145 0.000044255 15 6 -0.000247475 -0.000013648 -0.000190995 16 6 0.000193484 -0.000041769 0.000107639 17 6 0.000064820 -0.000030008 -0.000126785 18 6 0.000290706 -0.000041328 0.000029576 19 1 -0.000021242 -0.000000248 0.000009203 20 1 -0.000037948 0.000001590 -0.000025007 21 1 0.000029571 -0.000004425 0.000017378 22 1 0.000010531 -0.000001762 -0.000017367 23 1 0.000044856 -0.000004310 0.000005802 24 1 0.000135966 -0.000026156 0.000040791 25 1 0.000071315 -0.000041201 0.000065592 26 6 0.000478749 -0.000151549 0.000623960 27 6 0.000593497 -0.000523237 0.000722382 28 1 0.000016656 -0.000085635 -0.000014714 29 1 0.000046677 0.000005299 -0.000000905 30 1 0.000061135 0.000047811 0.000002055 31 1 0.000012858 -0.000021359 0.000059095 32 1 0.000064514 -0.000010183 0.000045267 33 1 0.000022249 -0.000047129 0.000069982 34 1 0.000024197 0.000042785 0.000066850 35 1 0.000033321 0.000026480 0.000038604 36 1 0.000024447 -0.000064207 -0.000009519 37 1 0.000035040 -0.000032347 -0.000007640 38 1 0.000060352 -0.000073905 0.000069105 39 8 -0.002601825 0.000654737 0.000093510 40 1 -0.000281065 0.000109842 0.000008452 41 1 -0.000093361 0.000016471 -0.000006154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765106 RMS 0.000527354 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:57:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 300 Point Number: 47 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.975851 -0.143602 -1.234421 2 6 1.862692 -0.394019 0.577799 3 6 2.911698 -0.823024 1.389163 4 6 0.639698 -0.088097 1.176808 5 6 2.744984 -0.922289 2.763890 6 6 0.465230 -0.200844 2.548762 7 6 1.523403 -0.609346 3.347196 8 8 -0.921010 0.029173 -1.894081 9 14 -2.413407 0.599474 -1.583513 10 1 -0.093625 0.533142 -1.851195 11 6 1.844127 -1.860419 -1.948130 12 6 3.782082 -0.002726 -1.651296 13 6 -2.732422 1.053121 0.192659 14 6 -3.366476 0.162537 1.062406 15 6 -2.341904 2.299412 0.690032 16 6 -3.609157 0.508917 2.385121 17 6 -2.572187 2.647059 2.013982 18 6 -3.211970 1.751474 2.861302 19 1 -3.684460 -0.805604 0.693446 20 1 -1.854489 3.015452 0.035090 21 1 -4.111036 -0.188428 3.044244 22 1 -2.261615 3.616504 2.382617 23 1 -3.403372 2.023597 3.891866 24 1 3.865038 0.787981 -2.398750 25 1 4.377740 0.309417 -0.793907 26 6 2.995444 -1.939730 -2.951174 27 6 4.216146 -1.346771 -2.247716 28 1 1.400574 -0.683136 4.420260 29 1 3.871347 -1.074116 0.951593 30 1 -0.187191 0.252370 0.567791 31 1 3.170162 -2.964489 -3.282536 32 1 2.757176 -1.344408 -3.837676 33 1 4.524810 -2.024577 -1.447051 34 1 1.969387 -2.602550 -1.157179 35 1 0.864086 -2.001345 -2.400522 36 1 3.572884 -1.244661 3.382893 37 1 -0.494594 0.046673 2.985782 38 1 5.065073 -1.230053 -2.922958 39 8 -3.405407 -0.656013 -1.934453 40 1 -3.072963 -1.289433 -2.574905 41 1 -2.677158 1.787102 -2.423590 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.46383 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. Point Number 48 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:57:36 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.978344 -0.141727 -1.234219 2 6 0 1.865038 -0.392475 0.577895 3 6 0 2.913644 -0.822877 1.389071 4 6 0 0.641899 -0.087045 1.176739 5 6 0 2.746390 -0.923957 2.763576 6 6 0 0.466848 -0.201722 2.548469 7 6 0 1.524612 -0.611552 3.346768 8 8 0 -0.926118 0.027710 -1.898428 9 14 0 -2.417615 0.599580 -1.584633 10 1 0 -0.098589 0.531095 -1.854024 11 6 0 1.845649 -1.859176 -1.946334 12 6 0 3.785460 -0.003697 -1.649523 13 6 0 -2.733615 1.053039 0.192225 14 6 0 -3.366921 0.162452 1.062556 15 6 0 -2.342780 2.299350 0.689332 16 6 0 -3.608450 0.508761 2.385500 17 6 0 -2.571939 2.646945 2.013512 18 6 0 -3.210912 1.751319 2.861393 19 1 0 -3.685361 -0.805623 0.693823 20 1 0 -1.856101 3.015505 0.033978 21 1 0 -4.109766 -0.188627 3.045006 22 1 0 -2.261151 3.616427 2.381867 23 1 0 -3.401449 2.023419 3.892123 24 1 0 3.870715 0.786725 -2.397005 25 1 0 4.380494 0.307694 -0.791433 26 6 0 2.997175 -1.940295 -2.948933 27 6 0 4.218245 -1.348604 -2.245098 28 1 0 1.401280 -0.686825 4.419670 29 1 0 3.873327 -1.073868 0.951546 30 1 0 -0.184708 0.254439 0.567788 31 1 0 3.170726 -2.965378 -3.279912 32 1 0 2.760013 -1.344936 -3.835713 33 1 0 4.525697 -2.026493 -1.444042 34 1 0 1.970317 -2.600520 -1.154545 35 1 0 0.865634 -2.000084 -2.398811 36 1 0 3.573940 -1.247418 3.382481 37 1 0 -0.493102 0.045320 2.985475 38 1 0 5.067659 -1.233137 -2.919939 39 8 0 -3.412434 -0.654073 -1.934103 40 1 0 -3.083465 -1.287315 -2.576447 41 1 0 -2.681213 1.787878 -2.423805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832886 0.000000 3 C 2.867124 1.393853 0.000000 4 C 2.757135 1.395697 2.397365 0.000000 5 C 4.145376 2.415876 1.388328 2.765385 0.000000 6 C 4.073934 2.423733 2.777922 1.387601 2.400876 7 C 4.627315 2.798310 2.409698 2.400690 1.389406 8 O 2.984255 3.754901 5.125907 3.453765 6.010596 9 Si 4.471775 4.899164 6.268063 4.178187 6.920623 10 H 2.269471 3.259301 4.628656 3.180558 5.615454 11 C 1.863960 2.919472 3.652322 3.787221 4.885614 12 C 1.859355 2.966574 3.265605 4.228083 4.626229 13 C 5.066040 4.835893 6.069847 3.696371 6.367953 14 C 5.825766 5.283581 6.365766 4.018199 6.437882 15 C 5.322689 4.996406 6.153692 3.852370 6.371173 16 C 6.688629 5.834272 6.730813 4.458874 6.525306 17 C 6.247361 5.566492 6.520829 4.301587 6.449695 18 C 6.876484 5.964519 6.804734 4.589313 6.531165 19 H 6.019606 5.566962 6.635551 4.413020 6.757611 20 H 5.126344 5.075140 6.270560 4.143878 6.644772 21 H 7.441709 6.467338 7.243803 5.106766 6.901216 22 H 6.721094 6.029183 6.889961 4.857545 6.770248 23 H 7.740116 6.675068 7.365261 5.308110 6.910612 24 H 2.407315 3.776677 4.223882 4.894934 5.551769 25 H 2.483619 2.948358 2.860846 4.243420 4.101872 26 C 2.685724 4.014474 4.480389 5.099317 5.807633 27 C 2.737807 3.797507 3.896865 5.107911 5.237700 28 H 5.709343 3.880844 3.389733 3.384228 2.146672 29 H 3.039312 2.153401 1.084166 3.386246 2.139139 30 H 2.843056 2.149432 3.381553 1.081994 3.847264 31 H 3.685057 4.817398 5.143521 5.877202 6.393059 32 H 2.970941 4.603053 5.253048 5.585103 6.612717 33 H 3.175749 3.719860 3.474757 5.070882 4.699529 34 H 2.460097 2.808540 3.243434 3.676565 4.331839 35 H 2.459246 3.527605 4.464103 4.061321 5.598708 36 H 5.008233 3.393667 2.142408 3.848198 1.082825 37 H 4.893756 3.398371 3.861112 2.139456 3.388664 38 H 3.684658 4.816466 4.834839 6.138702 6.147051 39 O 5.460112 5.850665 7.147814 5.141641 7.750622 40 H 5.360584 5.936185 7.204606 5.422673 7.914233 41 H 5.181694 5.867924 7.256479 5.246173 7.982596 6 7 8 9 10 6 C 0.000000 7 C 1.387122 0.000000 8 O 4.665606 5.824672 0.000000 9 Si 5.103404 6.428585 1.627902 0.000000 10 H 4.498742 5.566746 0.969624 2.335624 0.000000 11 C 4.985127 5.447619 3.353405 4.934747 3.082528 12 C 5.354955 5.517594 4.718252 6.232679 3.926024 13 C 4.167646 5.554683 2.947741 1.860834 3.376821 14 C 4.127753 5.453788 3.839674 2.846027 4.395945 15 C 4.195922 5.521959 3.723410 2.840024 3.825151 16 C 4.139976 5.341111 5.077239 4.145876 5.503925 17 C 4.199442 5.401584 4.987223 4.142724 5.054910 18 C 4.175908 5.314503 5.554008 4.660790 5.780195 19 H 4.587510 5.849752 3.876549 2.961948 4.598181 20 H 4.697798 5.963165 3.677768 2.961738 3.581297 21 H 4.603489 5.658281 5.883872 4.991813 6.372443 22 H 4.695530 5.756635 5.743006 4.985876 5.669102 23 H 4.660513 5.613070 6.606103 5.743701 6.793682 24 H 6.084493 6.360055 4.882037 6.343348 4.014418 25 H 5.170211 5.111339 5.428071 6.850448 4.608817 26 C 6.296556 6.600746 4.513185 6.134512 4.109788 27 C 6.194078 6.250429 5.336562 6.947393 4.724539 28 H 2.147064 1.082588 6.770946 7.231213 6.564463 29 H 3.861982 3.386338 5.689508 6.986314 5.120864 30 H 2.134409 3.375565 2.585211 3.120562 2.439084 31 H 6.994195 7.222401 5.258441 6.841962 4.994687 32 H 6.879195 7.324759 4.384608 5.971292 3.951986 33 H 5.978645 5.827558 5.843672 7.424662 5.300318 34 H 4.661218 4.941302 3.981242 5.447895 3.817939 35 H 5.279082 5.947600 2.751855 4.266247 2.762859 36 H 3.382762 2.146007 7.054394 7.998897 6.638642 37 H 1.083285 2.152482 4.903093 4.989674 4.879792 38 H 7.220441 7.225730 6.209556 7.821203 5.562267 39 O 5.945326 7.229373 2.578346 1.638122 3.520313 40 H 6.328348 7.534952 2.615941 2.233254 3.569032 41 H 6.212270 7.532976 2.540585 1.478427 2.928156 11 12 13 14 15 11 C 0.000000 12 C 2.700697 0.000000 13 C 5.833017 6.856170 0.000000 14 C 6.349116 7.651113 1.397032 0.000000 15 C 6.463978 6.951949 1.397554 2.398853 0.000000 16 C 7.356569 8.438835 2.423227 1.388685 2.772204 17 C 7.449872 7.801298 2.425646 2.776512 1.388088 18 C 7.856126 8.507507 2.799976 2.405131 2.402465 19 H 6.218720 7.870675 2.147567 1.083760 3.382809 20 H 6.433281 6.616417 2.155538 3.388283 1.085921 21 H 7.948029 9.187350 3.402041 2.145969 3.855057 22 H 8.098231 8.119046 3.404219 3.859178 2.146166 23 H 8.757520 9.298962 3.882897 3.386863 3.384492 24 H 3.362259 1.091222 7.098747 8.046220 7.100777 25 H 3.529101 1.089655 7.220365 7.967484 7.166713 26 C 1.528986 2.461762 7.188107 7.811230 7.728305 27 C 2.445231 1.533228 7.748342 8.411814 8.060118 28 H 6.488288 6.556378 6.164072 5.892981 6.070474 29 H 3.622968 2.813991 6.982263 7.345884 7.077241 30 H 3.861415 4.554705 2.697358 3.221760 2.975518 31 H 2.181271 3.436222 7.941326 8.448738 8.594824 32 H 2.161078 2.762225 7.221809 7.987777 7.732745 33 H 2.731840 2.163764 8.053478 8.565508 8.392865 34 H 1.091816 3.206748 6.106493 6.405908 6.783171 35 H 1.088587 3.615574 5.384201 5.879808 6.189966 36 H 5.635380 5.187740 7.433377 7.452875 7.405417 37 H 5.780969 6.308067 3.719899 3.459794 3.711366 38 H 3.423621 2.183922 8.704715 9.431335 8.967715 39 O 5.394429 7.232818 2.810035 3.106244 4.092589 40 H 5.002023 7.049042 3.642142 3.927405 4.906943 41 H 5.832792 6.754784 2.717784 3.907291 3.172974 16 17 18 19 20 16 C 0.000000 17 C 2.405111 0.000000 18 C 1.388690 1.389005 0.000000 19 H 2.143663 3.860248 3.385471 0.000000 20 H 3.857998 2.137011 3.380526 4.287494 0.000000 21 H 1.082874 3.386644 2.145936 2.467562 4.940825 22 H 3.387154 1.082668 2.147235 4.942913 2.457184 23 H 2.146381 2.146172 1.082935 4.279393 4.272894 24 H 8.881865 8.026261 8.873029 8.317637 6.608597 25 H 8.599800 7.853415 8.547318 8.276683 6.848989 26 C 8.836761 8.756921 9.269750 7.695028 7.550630 27 C 9.281670 8.955823 9.533003 8.449798 7.819036 28 H 5.537569 5.717525 5.444731 6.306344 6.599400 29 H 7.780613 7.517558 7.862293 7.567837 7.098679 30 H 3.884684 3.676013 4.081566 3.659807 3.271390 31 H 9.493354 9.617521 10.034349 8.213467 8.486567 32 H 9.093789 8.864438 9.491574 7.896227 7.436159 33 H 9.341160 9.174538 9.626202 8.572192 8.266416 34 H 7.302204 7.629191 7.868379 6.214887 6.898825 35 H 7.014368 7.271890 7.639437 5.630513 6.203421 36 H 7.460890 7.403511 7.436275 7.753807 7.672701 37 H 3.206267 3.469111 3.211281 4.020733 4.403533 38 H 10.317789 9.887236 10.529270 9.479315 8.643786 39 O 4.477675 5.214098 5.368734 2.646404 4.445371 40 H 5.303057 6.066941 6.230541 3.359906 5.180251 41 H 5.062146 4.521030 5.311802 4.177818 2.868549 21 22 23 24 25 21 H 0.000000 22 H 4.282004 0.000000 23 H 2.472340 2.473627 0.000000 24 H 9.708495 8.273126 9.693653 0.000000 25 H 9.330011 8.070254 9.243270 1.751344 0.000000 26 C 9.460669 9.324408 10.171208 2.916219 3.409081 27 C 9.934108 9.383119 10.348708 2.168752 2.209704 28 H 5.701713 6.006998 5.539849 7.398414 6.084438 29 H 8.300362 7.853439 8.435790 3.830745 2.281208 30 H 4.662509 4.348041 4.952566 5.051711 4.763548 31 H 10.035960 10.241151 10.932505 3.917625 4.285915 32 H 9.791588 9.406674 10.441689 2.801342 3.824236 33 H 9.904571 9.619846 10.378636 3.041601 2.428047 34 H 7.773086 8.310352 8.700893 4.077824 3.794537 35 H 7.594150 8.011046 8.600722 4.098392 4.501527 36 H 7.763651 7.662017 7.721021 6.134189 4.526640 37 H 3.624712 4.030279 3.632268 6.968764 6.171370 38 H 10.995304 10.263473 11.346151 2.405406 2.716044 39 O 5.049202 6.179824 6.412020 7.438712 7.934760 40 H 5.819032 7.021948 7.273546 7.259095 7.838431 41 H 5.987923 5.158926 6.361224 6.628030 7.397518 26 27 28 29 30 26 C 0.000000 27 C 1.528559 0.000000 28 H 7.642931 7.265837 0.000000 29 H 4.090486 3.226915 4.276530 0.000000 30 H 5.225760 5.465169 4.270636 4.287111 0.000000 31 H 1.091083 2.186800 8.222306 4.687931 6.035806 32 H 1.094111 2.157895 8.392295 4.922478 5.533553 33 H 2.146743 1.093503 6.777892 2.659309 5.606963 34 H 2.170291 2.794598 5.920972 3.223001 3.970057 35 H 2.202199 3.418780 6.964428 4.596628 3.871279 36 H 6.395275 5.665246 2.471938 2.455443 4.930062 37 H 7.165327 7.176260 2.486289 4.945215 2.446231 38 H 2.188108 1.090985 8.222570 4.054651 6.478001 39 O 6.615689 7.668530 7.971408 7.847644 4.183667 40 H 6.126934 7.309481 8.331817 7.803156 4.545989 41 H 6.813159 7.581027 8.344103 7.908513 4.187314 31 32 33 34 35 31 H 0.000000 32 H 1.761657 0.000000 33 H 2.467361 3.049959 0.000000 34 H 2.468053 3.064111 2.635011 0.000000 35 H 2.649826 2.466289 3.782637 1.768911 0.000000 36 H 6.892130 7.264593 4.980776 4.998710 6.428434 37 H 7.857672 7.684021 7.007237 5.496241 5.917802 38 H 2.593954 2.485231 1.761082 3.818361 4.303115 39 O 7.105725 6.495577 8.070788 5.776710 4.508832 40 H 6.513498 5.977901 7.728394 5.411748 4.016836 41 H 7.587592 6.435444 8.212729 6.519646 5.189355 36 37 38 39 40 36 H 0.000000 37 H 4.285979 0.000000 38 H 6.477029 8.211604 0.000000 39 O 8.799293 5.763151 8.556820 0.000000 40 H 8.934845 6.278605 8.158538 0.960115 0.000000 41 H 9.058307 6.089717 8.331729 2.595693 3.105144 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3911847 0.1898569 0.1420678 Leave Link 202 at Wed Feb 28 10:57:36 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1786.9571966277 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027901749 Hartrees. Nuclear repulsion after empirical dispersion term = 1786.9544064528 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3463 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 387.165 Ang**2 GePol: Cavity volume = 486.812 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145218656 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1786.9398845872 Hartrees. Leave Link 301 at Wed Feb 28 10:57:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40920 LenP2D= 88236. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.91D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 10:57:39 2018, MaxMem= 3087007744 cpu: 31.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:57:40 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 -0.000074 0.000072 Rot= 1.000000 0.000006 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18260146380 Leave Link 401 at Wed Feb 28 10:57:47 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2098 1570. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3354. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-12 for 2094 1211. E= -1403.71917924710 DIIS: error= 8.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71917924710 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=5.36D-04 OVMax= 6.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.94D-06 CP: 1.00D+00 E= -1403.71919316479 Delta-E= -0.000013917694 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71919316479 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.27D-04 DE=-1.39D-05 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.08D+00 E= -1403.71919380331 Delta-E= -0.000000638517 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71919380331 IErMin= 3 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 2.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.309D+00 0.732D+00 Coeff: -0.411D-01 0.309D+00 0.732D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=5.75D-05 DE=-6.39D-07 OVMax= 5.56D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.08D+00 9.25D-01 E= -1403.71919384562 Delta-E= -0.000000042309 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71919384562 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.968D-01 0.384D+00 0.711D+00 Coeff: 0.239D-02-0.968D-01 0.384D+00 0.711D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=4.12D-05 DE=-4.23D-08 OVMax= 3.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.08D+00 1.07D+00 7.79D-01 E= -1403.71919386661 Delta-E= -0.000000020992 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71919386661 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.496D-01 0.112D+00 0.267D+00 0.668D+00 Coeff: 0.261D-02-0.496D-01 0.112D+00 0.267D+00 0.668D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=3.27D-06 DE=-2.10D-08 OVMax= 8.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.54D-08 CP: 1.00D+00 1.08D+00 1.08D+00 7.90D-01 9.66D-01 E= -1403.71919386734 Delta-E= -0.000000000732 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71919386734 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.847D-02-0.483D-02 0.177D-01 0.297D+00 0.698D+00 Coeff: 0.828D-03-0.847D-02-0.483D-02 0.177D-01 0.297D+00 0.698D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.24D-06 DE=-7.32D-10 OVMax= 3.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.08D+00 1.09D+00 8.01D-01 1.02D+00 CP: 9.08D-01 E= -1403.71919386760 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71919386760 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.359D-02-0.184D-01-0.311D-01 0.245D-01 0.285D+00 Coeff-Com: 0.737D+00 Coeff: -0.245D-04 0.359D-02-0.184D-01-0.311D-01 0.245D-01 0.285D+00 Coeff: 0.737D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=7.38D-07 DE=-2.64D-10 OVMax= 1.05D-06 Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1403.71919387 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 KE= 1.398848350854D+03 PE=-6.875005324492D+03 EE= 2.285497895183D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 11:09:35 2018, MaxMem= 3087007744 cpu: 8426.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:09:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46301510D+02 Leave Link 801 at Wed Feb 28 11:09:35 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:09:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:09:36 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:09:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:09:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40920 LenP2D= 88236. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 11:09:56 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:09:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:13:48 2018, MaxMem= 3087007744 cpu: 2782.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18062609D+00-2.86435314D-01 2.06735203D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001719291 0.001317072 0.000138257 2 6 0.000639270 0.000420426 0.000029078 3 6 0.000529036 0.000042046 -0.000023159 4 6 0.000599190 0.000293929 -0.000012970 5 6 0.000382994 -0.000458173 -0.000086496 6 6 0.000442641 -0.000235722 -0.000078078 7 6 0.000327842 -0.000607040 -0.000115589 8 8 -0.001850183 -0.000529730 -0.001554437 9 14 -0.002652858 0.000070055 -0.000712530 10 1 -0.000113157 -0.000055762 -0.000059396 11 6 0.000409710 0.000339207 0.000478279 12 6 0.000898413 -0.000258627 0.000467567 13 6 -0.000325309 -0.000025784 -0.000121448 14 6 -0.000120002 -0.000025224 0.000038408 15 6 -0.000237019 -0.000018763 -0.000196324 16 6 0.000196894 -0.000044308 0.000099827 17 6 0.000071661 -0.000032569 -0.000134630 18 6 0.000294132 -0.000042863 0.000019862 19 1 -0.000020478 -0.000000752 0.000008760 20 1 -0.000036646 0.000000798 -0.000025339 21 1 0.000029737 -0.000004465 0.000016781 22 1 0.000011094 -0.000001994 -0.000017990 23 1 0.000044938 -0.000004323 0.000004909 24 1 0.000125713 -0.000024323 0.000032781 25 1 0.000067509 -0.000032457 0.000060736 26 6 0.000480105 -0.000159812 0.000616633 27 6 0.000569542 -0.000491350 0.000725421 28 1 0.000015947 -0.000085319 -0.000014434 29 1 0.000045379 0.000005644 -0.000000932 30 1 0.000059974 0.000048284 0.000003074 31 1 0.000015458 -0.000022312 0.000060212 32 1 0.000064922 -0.000012745 0.000043279 33 1 0.000019824 -0.000042110 0.000072203 34 1 0.000019374 0.000041055 0.000061413 35 1 0.000034492 0.000026507 0.000034163 36 1 0.000023573 -0.000063272 -0.000009482 37 1 0.000034483 -0.000030399 -0.000006617 38 1 0.000059068 -0.000071596 0.000070584 39 8 -0.002526484 0.000680948 0.000120570 40 1 -0.000263242 0.000080636 -0.000027156 41 1 -0.000086830 0.000015187 -0.000005790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652858 RMS 0.000506827 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:13:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 300 Point Number: 48 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.978344 -0.141727 -1.234219 2 6 1.865038 -0.392475 0.577895 3 6 2.913644 -0.822877 1.389071 4 6 0.641899 -0.087045 1.176739 5 6 2.746390 -0.923957 2.763576 6 6 0.466848 -0.201722 2.548469 7 6 1.524612 -0.611552 3.346768 8 8 -0.926118 0.027710 -1.898428 9 14 -2.417615 0.599580 -1.584633 10 1 -0.098589 0.531095 -1.854024 11 6 1.845649 -1.859176 -1.946334 12 6 3.785460 -0.003697 -1.649523 13 6 -2.733615 1.053039 0.192225 14 6 -3.366921 0.162452 1.062556 15 6 -2.342780 2.299350 0.689332 16 6 -3.608450 0.508761 2.385500 17 6 -2.571939 2.646945 2.013512 18 6 -3.210912 1.751319 2.861393 19 1 -3.685361 -0.805623 0.693823 20 1 -1.856101 3.015505 0.033978 21 1 -4.109766 -0.188627 3.045006 22 1 -2.261151 3.616427 2.381867 23 1 -3.401449 2.023419 3.892123 24 1 3.870715 0.786725 -2.397005 25 1 4.380494 0.307694 -0.791433 26 6 2.997175 -1.940295 -2.948933 27 6 4.218245 -1.348604 -2.245098 28 1 1.401280 -0.686825 4.419670 29 1 3.873327 -1.073868 0.951546 30 1 -0.184708 0.254439 0.567788 31 1 3.170726 -2.965378 -3.279912 32 1 2.760013 -1.344936 -3.835713 33 1 4.525697 -2.026493 -1.444042 34 1 1.970317 -2.600520 -1.154545 35 1 0.865634 -2.000084 -2.398811 36 1 3.573940 -1.247418 3.382481 37 1 -0.493102 0.045320 2.985475 38 1 5.067659 -1.233137 -2.919939 39 8 -3.412434 -0.654073 -1.934103 40 1 -3.083465 -1.287315 -2.576447 41 1 -2.681213 1.787878 -2.423805 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.58029 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. Point Number 49 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:13:48 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.980781 -0.139873 -1.234020 2 6 0 1.867394 -0.390911 0.578002 3 6 0 2.915604 -0.822720 1.388979 4 6 0 0.644128 -0.085934 1.176701 5 6 0 2.747804 -0.925666 2.763257 6 6 0 0.468490 -0.202583 2.548199 7 6 0 1.525828 -0.613820 3.346342 8 8 0 -0.931216 0.026226 -1.902679 9 14 0 -2.421805 0.599691 -1.585758 10 1 0 -0.103542 0.529048 -1.856813 11 6 0 1.847143 -1.857943 -1.944591 12 6 0 3.788733 -0.004579 -1.647838 13 6 0 -2.734826 1.052938 0.191763 14 6 0 -3.367362 0.162345 1.062689 15 6 0 -2.343654 2.299268 0.688586 16 6 0 -3.607704 0.508590 2.385863 17 6 0 -2.571658 2.646818 2.012995 18 6 0 -3.209802 1.751152 2.861452 19 1 0 -3.686263 -0.805664 0.694192 20 1 0 -1.857720 3.015528 0.032803 21 1 0 -4.108439 -0.188835 3.045770 22 1 0 -2.260644 3.616336 2.381062 23 1 0 -3.399448 2.023231 3.892352 24 1 0 3.876176 0.785445 -2.395482 25 1 0 4.383143 0.306261 -0.789117 26 6 0 2.998978 -1.940914 -2.946631 27 6 0 4.220337 -1.350392 -2.242369 28 1 0 1.401984 -0.690638 4.419076 29 1 0 3.875324 -1.073598 0.951493 30 1 0 -0.182186 0.256603 0.567826 31 1 0 3.171420 -2.966340 -3.277129 32 1 0 2.762983 -1.345597 -3.833759 33 1 0 4.526517 -2.028264 -1.440817 34 1 0 1.971084 -2.598522 -1.151973 35 1 0 0.867199 -1.998774 -2.397261 36 1 0 3.575001 -1.250244 3.382051 37 1 0 -0.491576 0.043997 2.985200 38 1 0 5.070297 -1.236236 -2.916745 39 8 0 -3.419489 -0.652077 -1.933730 40 1 0 -3.094300 -1.284986 -2.578377 41 1 0 -2.685161 1.788667 -2.424037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832840 0.000000 3 C 2.867107 1.393874 0.000000 4 C 2.757014 1.395647 2.397398 0.000000 5 C 4.145361 2.415868 1.388306 2.765458 0.000000 6 C 4.073836 2.423649 2.777900 1.387610 2.400910 7 C 4.627238 2.798225 2.409645 2.400708 1.389411 8 O 2.992394 3.762978 5.133590 3.460762 6.017661 9 Si 4.478106 4.905138 6.273774 4.183444 6.925712 10 H 2.275902 3.264849 4.634402 3.184246 5.620624 11 C 1.864011 2.918231 3.650478 3.785462 4.883048 12 C 1.859634 2.965664 3.264042 4.227668 4.624899 13 C 5.068787 4.838834 6.072790 3.699252 6.370767 14 C 5.828279 5.286179 6.368083 4.020783 6.439794 15 C 5.324149 4.998222 6.156066 3.854126 6.373962 16 C 6.689935 5.835595 6.731992 4.460226 6.526255 17 C 6.247676 5.567063 6.522050 4.302163 6.451527 18 C 6.876847 5.964939 6.805409 4.589777 6.532080 19 H 6.023012 5.570335 6.638349 4.416233 6.759634 20 H 5.127913 5.077160 6.273435 4.145699 6.648251 21 H 7.442957 6.468485 7.244581 5.107926 6.901507 22 H 6.720685 6.029076 6.890790 4.857468 6.772031 23 H 7.739870 6.674776 7.365202 5.307905 6.910829 24 H 2.407847 3.776325 4.222682 4.895501 5.551010 25 H 2.483609 2.946872 2.858736 4.242462 4.100163 26 C 2.685798 4.013232 4.478261 5.097856 5.804880 27 C 2.738199 3.796240 3.894542 5.106678 5.234981 28 H 5.709278 3.880759 3.389687 3.384230 2.146674 29 H 3.039342 2.153448 1.084157 3.386270 2.139082 30 H 2.842933 2.149455 3.381646 1.082061 3.847404 31 H 3.685218 4.816155 5.141314 5.875418 6.389840 32 H 2.970564 4.601863 5.251065 5.583995 6.610384 33 H 3.176407 3.718533 3.472193 5.069220 4.696145 34 H 2.460037 2.806619 3.240683 3.673776 4.327905 35 H 2.459412 3.526727 4.462587 4.059793 5.596354 36 H 5.008251 3.393680 2.142409 3.848272 1.082826 37 H 4.893687 3.398306 3.861087 2.139480 3.388670 38 H 3.684926 4.815228 4.832490 6.137627 6.144334 39 O 5.469449 5.859023 7.155622 5.148620 7.757064 40 H 5.373549 5.948152 7.216131 5.432696 7.924162 41 H 5.187140 5.872696 7.261336 5.250106 7.987035 6 7 8 9 10 6 C 0.000000 7 C 1.387123 0.000000 8 O 4.671386 5.830862 0.000000 9 Si 5.107548 6.432886 1.628237 0.000000 10 H 4.501848 5.570801 0.969525 2.335124 0.000000 11 C 4.982575 5.444728 3.357250 4.938890 3.083926 12 C 5.354432 5.516680 4.726924 6.240174 3.934238 13 C 4.170175 5.557213 2.948531 1.860912 3.375616 14 C 4.129609 5.455347 3.840149 2.845983 4.394370 15 C 4.198282 5.524730 3.725098 2.840300 3.825028 16 C 4.140952 5.341861 5.078175 4.145893 5.502716 17 C 4.200956 5.403607 4.989094 4.142970 5.054895 18 C 4.176726 5.315487 5.555562 4.660952 5.779656 19 H 4.589447 5.851205 3.876347 2.961764 4.596192 20 H 4.700501 5.966583 3.679732 2.962128 3.581952 21 H 4.603917 5.658261 5.884569 4.991749 6.371019 22 H 4.696835 5.758764 5.745146 4.986159 5.669570 23 H 4.660681 5.613423 6.607768 5.743861 6.793268 24 H 6.085105 6.360081 4.891859 6.352536 4.024184 25 H 5.169246 5.110071 5.436989 6.857700 4.617353 26 C 6.294308 6.597944 4.517289 6.139344 4.112669 27 C 6.192201 6.247928 5.343123 6.953561 4.730421 28 H 2.147042 1.082588 6.776600 7.234939 6.568183 29 H 3.861949 3.386271 5.697257 6.992236 5.127029 30 H 2.134504 3.375663 2.591817 3.125944 2.441165 31 H 6.991325 7.218912 5.260816 6.845544 4.996039 32 H 6.877540 7.322561 4.388402 5.976595 3.954690 33 H 5.976030 5.824232 5.849880 7.430096 5.305690 34 H 4.657207 4.936814 3.984496 5.451074 3.818713 35 H 5.276632 5.944819 2.753096 4.269439 2.761215 36 H 3.382796 2.146024 7.061426 8.003940 6.644039 37 H 1.083282 2.152456 4.907643 4.992818 4.881694 38 H 7.218772 7.223360 6.216132 7.827755 5.568509 39 O 5.950304 7.234417 2.579257 1.638103 3.520864 40 H 6.336154 7.543099 2.618163 2.233730 3.571556 41 H 6.215603 7.536687 2.540538 1.478422 2.927993 11 12 13 14 15 11 C 0.000000 12 C 2.700517 0.000000 13 C 5.833667 6.859978 0.000000 14 C 6.349516 7.654052 1.397057 0.000000 15 C 6.463652 6.955053 1.397564 2.398826 0.000000 16 C 7.355860 8.440461 2.423285 1.388683 2.772201 17 C 7.448567 7.802960 2.425688 2.776478 1.388105 18 C 7.854700 8.508571 2.800062 2.405136 2.402497 19 H 6.220052 7.874161 2.147573 1.083757 3.382784 20 H 6.433259 6.620275 2.155538 3.388264 1.085915 21 H 7.947237 9.188539 3.402084 2.145958 3.855054 22 H 8.096476 8.120223 3.404246 3.859143 2.146167 23 H 8.755578 9.299230 3.882983 3.386875 3.384526 24 H 3.362705 1.091218 7.104275 8.050841 7.105590 25 H 3.528484 1.089655 7.223928 7.969957 7.169761 26 C 1.528952 2.461700 7.189518 7.812082 7.729014 27 C 2.445063 1.533285 7.750825 8.413380 8.062040 28 H 6.485139 6.555509 6.166314 5.894029 6.073376 29 H 3.621604 2.811907 6.985229 7.348225 7.079620 30 H 3.860274 4.554732 2.700286 3.224766 2.976408 31 H 2.181263 3.436232 7.941759 8.448571 8.594740 32 H 2.161069 2.762017 7.223829 7.989381 7.733976 33 H 2.731638 2.163905 8.055198 8.566191 8.394113 34 H 1.091816 3.205974 6.106093 6.405163 6.781811 35 H 1.088592 3.615772 5.384290 5.879898 6.189119 36 H 5.632753 5.186247 7.436161 7.454612 7.408391 37 H 5.778392 6.307809 3.722018 3.461242 3.713607 38 H 3.423497 2.183920 8.707645 9.433239 8.970221 39 O 5.402929 7.242890 2.809548 3.105563 4.091992 40 H 5.014760 7.062683 3.642635 3.927683 4.907483 41 H 5.836901 6.762361 2.717751 3.907374 3.172658 16 17 18 19 20 16 C 0.000000 17 C 2.405086 0.000000 18 C 1.388694 1.389001 0.000000 19 H 2.143639 3.860209 3.385460 0.000000 20 H 3.857988 2.137010 3.380536 4.287483 0.000000 21 H 1.082873 3.386628 2.145944 2.467515 4.940815 22 H 3.387135 1.082668 2.147228 4.942874 2.457160 23 H 2.146397 2.146178 1.082935 4.279386 4.272903 24 H 8.885177 8.029567 8.875755 8.322752 6.614182 25 H 8.600877 7.854890 8.547934 8.279607 6.853033 26 C 8.836505 8.756550 9.268988 7.696547 7.551879 27 C 9.281949 8.956395 9.532866 8.451890 7.821794 28 H 5.537968 5.719936 5.445834 6.307001 6.603085 29 H 7.781802 7.518767 7.862961 7.570706 7.101601 30 H 3.886249 3.675761 4.081771 3.663733 3.271901 31 H 9.492162 9.616439 10.032791 8.213874 8.487087 32 H 9.094359 8.864666 9.491568 7.898522 7.437783 33 H 9.340486 9.174383 9.625183 8.573376 8.268609 34 H 7.300227 7.626737 7.865674 6.215163 6.897898 35 H 7.013553 7.270325 7.637929 5.631573 6.202712 36 H 7.461712 7.405594 7.437268 7.755527 7.676505 37 H 3.207072 3.470821 3.212234 4.022023 4.406018 38 H 10.318420 9.888373 10.529582 9.481646 8.647240 39 O 4.476768 5.213268 5.367797 2.645889 4.444964 40 H 5.303224 6.067366 6.230828 3.360041 5.180909 41 H 5.062096 4.520681 5.311595 4.178050 2.868085 21 22 23 24 25 21 H 0.000000 22 H 4.281999 0.000000 23 H 2.472369 2.473633 0.000000 24 H 9.711361 8.275861 9.695550 0.000000 25 H 9.330512 8.071341 9.242990 1.751298 0.000000 26 C 9.460129 9.323678 10.169858 2.916552 3.408896 27 C 9.933889 9.383369 10.347815 2.168800 2.209739 28 H 5.701100 6.009857 5.540422 7.398558 6.083288 29 H 8.301161 7.854250 8.435716 3.828614 2.278511 30 H 4.664128 4.346909 4.952194 5.052838 4.762981 31 H 10.034437 10.239827 10.930397 3.917892 4.285836 32 H 9.791959 9.406466 10.441138 2.801638 3.824055 33 H 9.903304 9.619450 10.376813 3.041594 2.428019 34 H 7.770987 8.307486 8.697611 4.077613 3.793080 35 H 7.593382 8.009072 8.598840 4.099490 4.501241 36 H 7.763693 7.664224 7.721333 6.133077 4.524869 37 H 3.624856 4.031897 3.632632 6.969845 6.170667 38 H 10.995355 10.264351 11.345683 2.405168 2.716298 39 O 5.048233 6.178972 6.410999 7.450263 7.944156 40 H 5.819025 7.022391 7.273772 7.273766 7.851476 41 H 5.987906 5.158445 6.360975 6.637651 7.404824 26 27 28 29 30 26 C 0.000000 27 C 1.528535 0.000000 28 H 7.639845 7.263143 0.000000 29 H 4.088470 3.224345 4.276471 0.000000 30 H 5.224968 5.464599 4.270713 4.287192 0.000000 31 H 1.091084 2.186834 8.218351 4.686064 6.034709 32 H 1.094116 2.157875 8.389909 4.920357 5.533084 33 H 2.146737 1.093500 6.774238 2.656800 5.605992 34 H 2.170211 2.793910 5.916121 3.221194 3.968125 35 H 2.202189 3.418761 6.961298 4.595532 3.870359 36 H 6.392265 5.662207 2.471959 2.455405 4.930203 37 H 7.163132 7.174533 2.486214 4.945179 2.446348 38 H 2.188110 1.090984 8.220004 4.051873 6.477606 39 O 6.624485 7.677881 7.975352 7.855984 4.190897 40 H 6.139535 7.322643 8.338715 7.815390 4.555820 41 H 6.818528 7.587662 8.347449 7.913705 4.190865 31 32 33 34 35 31 H 0.000000 32 H 1.761665 0.000000 33 H 2.467451 3.049960 0.000000 34 H 2.468275 3.064131 2.634172 0.000000 35 H 2.649487 2.466609 3.782362 1.768899 0.000000 36 H 6.888580 7.261982 4.977023 4.994775 6.425958 37 H 7.854707 7.682534 7.004652 5.492158 5.915241 38 H 2.594007 2.485271 1.761070 3.817770 4.303180 39 O 7.113411 6.504925 8.079348 5.784296 4.517096 40 H 6.524910 5.990611 7.741018 5.423848 4.029364 41 H 7.591930 6.441522 8.218515 6.522745 5.192754 36 37 38 39 40 36 H 0.000000 37 H 4.285977 0.000000 38 H 6.473866 8.210139 0.000000 39 O 8.805579 5.766547 8.566448 0.000000 40 H 8.944690 6.284406 8.171751 0.960153 0.000000 41 H 9.062851 6.092252 8.339061 2.595548 3.104603 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3909389 0.1897044 0.1419565 Leave Link 202 at Wed Feb 28 11:13:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1786.5113672550 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027889014 Hartrees. Nuclear repulsion after empirical dispersion term = 1786.5085783535 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3469 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 387.336 Ang**2 GePol: Cavity volume = 486.998 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145226461 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1786.4940557074 Hartrees. Leave Link 301 at Wed Feb 28 11:13:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40915 LenP2D= 88222. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.92D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 11:13:52 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:13:52 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 -0.000072 0.000069 Rot= 1.000000 0.000006 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18272002777 Leave Link 401 at Wed Feb 28 11:14:00 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2444 664. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 8.69D-13 for 2097 1212. E= -1403.71933784620 DIIS: error= 8.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71933784620 IErMin= 1 ErrMin= 8.89D-05 ErrMax= 8.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=5.42D-04 OVMax= 6.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 E= -1403.71935234865 Delta-E= -0.000014502459 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71935234865 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=1.44D-04 DE=-1.45D-05 OVMax= 1.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.07D+00 E= -1403.71935301304 Delta-E= -0.000000664390 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71935301304 IErMin= 3 ErrMin= 8.65D-06 ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.351D+00 0.694D+00 Coeff: -0.456D-01 0.351D+00 0.694D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=6.95D-05 DE=-6.64D-07 OVMax= 5.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.64D-07 CP: 1.00D+00 1.08D+00 8.95D-01 E= -1403.71935306691 Delta-E= -0.000000053868 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71935306691 IErMin= 4 ErrMin= 4.96D-06 ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.982D-01 0.342D+00 0.753D+00 Coeff: 0.267D-02-0.982D-01 0.342D+00 0.753D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=4.39D-05 DE=-5.39D-08 OVMax= 2.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.08D+00 1.04D+00 8.10D-01 E= -1403.71935308709 Delta-E= -0.000000020181 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71935308709 IErMin= 5 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.502D-01 0.100D+00 0.280D+00 0.667D+00 Coeff: 0.270D-02-0.502D-01 0.100D+00 0.280D+00 0.667D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=3.08D-06 DE=-2.02D-08 OVMax= 8.28D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 1.08D+00 1.06D+00 8.21D-01 9.64D-01 E= -1403.71935308807 Delta-E= -0.000000000972 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71935308807 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.844D-02-0.546D-02 0.155D-01 0.307D+00 0.691D+00 Coeff: 0.841D-03-0.844D-02-0.546D-02 0.155D-01 0.307D+00 0.691D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.23D-06 DE=-9.72D-10 OVMax= 3.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.08D+00 1.06D+00 8.31D-01 1.03D+00 CP: 8.91D-01 E= -1403.71935308819 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71935308819 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.365D-02-0.166D-01-0.334D-01 0.277D-01 0.275D+00 Coeff-Com: 0.744D+00 Coeff: -0.355D-04 0.365D-02-0.166D-01-0.334D-01 0.277D-01 0.275D+00 Coeff: 0.744D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=6.59D-07 DE=-1.29D-10 OVMax= 1.07D-06 Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1403.71935309 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 KE= 1.398845532093D+03 PE=-6.874108967900D+03 EE= 2.285050027012D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 11:25:45 2018, MaxMem= 3087007744 cpu: 8389.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:25:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45988893D+02 Leave Link 801 at Wed Feb 28 11:25:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:25:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:25:45 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:25:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:25:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40915 LenP2D= 88222. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 11:26:06 2018, MaxMem= 3087007744 cpu: 238.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:26:06 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:29:57 2018, MaxMem= 3087007744 cpu: 2771.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17815208D+00-2.87585260D-01 2.06974914D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001613892 0.001256738 0.000127700 2 6 0.000617511 0.000408939 0.000030550 3 6 0.000512512 0.000042285 -0.000022449 4 6 0.000583934 0.000297258 -0.000004106 5 6 0.000371057 -0.000451042 -0.000084943 6 6 0.000432843 -0.000222139 -0.000068505 7 6 0.000317848 -0.000599285 -0.000109953 8 8 -0.001774964 -0.000515611 -0.001461271 9 14 -0.002541604 0.000069751 -0.000688748 10 1 -0.000111149 -0.000058435 -0.000054439 11 6 0.000387616 0.000323938 0.000446929 12 6 0.000838405 -0.000224793 0.000427613 13 6 -0.000316889 -0.000029197 -0.000123077 14 6 -0.000113860 -0.000029529 0.000032937 15 6 -0.000227118 -0.000023337 -0.000200492 16 6 0.000200078 -0.000046496 0.000092588 17 6 0.000078144 -0.000034924 -0.000140844 18 6 0.000297184 -0.000044246 0.000011389 19 1 -0.000019678 -0.000001215 0.000008271 20 1 -0.000035331 0.000000176 -0.000025698 21 1 0.000029901 -0.000004502 0.000016147 22 1 0.000011666 -0.000002248 -0.000018517 23 1 0.000045011 -0.000004378 0.000004041 24 1 0.000115417 -0.000024857 0.000027091 25 1 0.000062345 -0.000024523 0.000054154 26 6 0.000480394 -0.000167549 0.000609622 27 6 0.000546503 -0.000460929 0.000726708 28 1 0.000015353 -0.000084635 -0.000014250 29 1 0.000043820 0.000005880 -0.000001086 30 1 0.000058171 0.000048536 0.000004108 31 1 0.000017810 -0.000023245 0.000061415 32 1 0.000065378 -0.000015354 0.000041509 33 1 0.000017435 -0.000037011 0.000074101 34 1 0.000015501 0.000038036 0.000058383 35 1 0.000032640 0.000025685 0.000028677 36 1 0.000022693 -0.000062357 -0.000009613 37 1 0.000033831 -0.000028506 -0.000005590 38 1 0.000057746 -0.000069158 0.000071892 39 8 -0.002427958 0.000641025 0.000083009 40 1 -0.000273778 0.000116093 0.000001318 41 1 -0.000080313 0.000015163 -0.000006572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541604 RMS 0.000485274 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:29:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 300 Point Number: 49 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.980781 -0.139873 -1.234020 2 6 1.867394 -0.390911 0.578002 3 6 2.915604 -0.822720 1.388979 4 6 0.644128 -0.085934 1.176701 5 6 2.747804 -0.925666 2.763257 6 6 0.468490 -0.202583 2.548199 7 6 1.525828 -0.613820 3.346342 8 8 -0.931216 0.026226 -1.902679 9 14 -2.421805 0.599691 -1.585758 10 1 -0.103542 0.529048 -1.856813 11 6 1.847143 -1.857943 -1.944591 12 6 3.788733 -0.004579 -1.647838 13 6 -2.734826 1.052938 0.191763 14 6 -3.367362 0.162345 1.062689 15 6 -2.343654 2.299268 0.688586 16 6 -3.607704 0.508590 2.385863 17 6 -2.571658 2.646818 2.012995 18 6 -3.209802 1.751152 2.861452 19 1 -3.686263 -0.805664 0.694192 20 1 -1.857720 3.015528 0.032803 21 1 -4.108439 -0.188835 3.045770 22 1 -2.260644 3.616336 2.381062 23 1 -3.399448 2.023231 3.892352 24 1 3.876176 0.785445 -2.395482 25 1 4.383143 0.306261 -0.789117 26 6 2.998978 -1.940914 -2.946631 27 6 4.220337 -1.350392 -2.242369 28 1 1.401984 -0.690638 4.419076 29 1 3.875324 -1.073598 0.951493 30 1 -0.182186 0.256603 0.567826 31 1 3.171420 -2.966340 -3.277129 32 1 2.762983 -1.345597 -3.833759 33 1 4.526517 -2.028264 -1.440817 34 1 1.971084 -2.598522 -1.151973 35 1 0.867199 -1.998774 -2.397261 36 1 3.575001 -1.250244 3.382051 37 1 -0.491576 0.043997 2.985200 38 1 5.070297 -1.236236 -2.916745 39 8 -3.419489 -0.652077 -1.933730 40 1 -3.094300 -1.284986 -2.578377 41 1 -2.685161 1.788667 -2.424037 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.69674 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. Point Number 50 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:29:57 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.983161 -0.138038 -1.233828 2 6 0 1.869758 -0.389332 0.578118 3 6 0 2.917576 -0.822557 1.388884 4 6 0 0.646383 -0.084771 1.176695 5 6 0 2.749229 -0.927413 2.762929 6 6 0 0.470160 -0.203425 2.547955 7 6 0 1.527056 -0.616144 3.345922 8 8 0 -0.936315 0.024713 -1.906830 9 14 0 -2.425981 0.599808 -1.586886 10 1 0 -0.108474 0.526938 -1.859538 11 6 0 1.848608 -1.856722 -1.942896 12 6 0 3.791900 -0.005367 -1.646243 13 6 0 -2.736050 1.052821 0.191278 14 6 0 -3.367795 0.162220 1.062808 15 6 0 -2.344523 2.299167 0.687797 16 6 0 -3.606916 0.508404 2.386216 17 6 0 -2.571340 2.646677 2.012438 18 6 0 -3.208636 1.750974 2.861484 19 1 0 -3.687165 -0.805724 0.694553 20 1 0 -1.859348 3.015525 0.031570 21 1 0 -4.107053 -0.189055 3.046541 22 1 0 -2.260091 3.616233 2.380207 23 1 0 -3.397366 2.023035 3.892557 24 1 0 3.881398 0.784128 -2.394193 25 1 0 4.385680 0.305144 -0.786971 26 6 0 3.000853 -1.941587 -2.944264 27 6 0 4.222422 -1.352133 -2.239527 28 1 0 1.402696 -0.694563 4.418480 29 1 0 3.877331 -1.073309 0.951428 30 1 0 -0.179635 0.258849 0.567911 31 1 0 3.172244 -2.967380 -3.274172 32 1 0 2.766090 -1.346404 -3.831814 33 1 0 4.527269 -2.029885 -1.437372 34 1 0 1.971701 -2.596552 -1.149445 35 1 0 0.868777 -1.997429 -2.395867 36 1 0 3.576069 -1.253141 3.381597 37 1 0 -0.490015 0.042706 2.984960 38 1 0 5.072985 -1.239341 -2.913372 39 8 0 -3.426579 -0.650023 -1.933387 40 1 0 -3.105247 -1.282458 -2.580365 41 1 0 -2.689004 1.789477 -2.424282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832800 0.000000 3 C 2.867109 1.393897 0.000000 4 C 2.756888 1.395599 2.397430 0.000000 5 C 4.145363 2.415863 1.388285 2.765527 0.000000 6 C 4.073737 2.423570 2.777880 1.387620 2.400942 7 C 4.627172 2.798146 2.409595 2.400726 1.389416 8 O 3.000460 3.771001 5.141213 3.467715 6.024651 9 Si 4.484373 4.911111 6.279485 4.188729 6.930807 10 H 2.282245 3.270339 4.640082 3.187900 5.625726 11 C 1.864070 2.917052 3.648691 3.783782 4.880524 12 C 1.859899 2.964767 3.262551 4.227240 4.623648 13 C 5.071492 4.841789 6.075755 3.702164 6.373618 14 C 5.830731 5.288770 6.370400 4.023382 6.441715 15 C 5.325548 5.000022 6.158439 3.855866 6.376778 16 C 6.691156 5.836875 6.733137 4.461542 6.527179 17 C 6.247908 5.567583 6.523236 4.302676 6.453357 18 C 6.877114 5.965295 6.806033 4.590168 6.532964 19 H 6.026363 5.573718 6.641158 4.419488 6.761668 20 H 5.129431 5.079173 6.276319 4.147509 6.651771 21 H 7.444116 6.469582 7.245313 5.109046 6.901754 22 H 6.720192 6.028907 6.891575 4.857310 6.773808 23 H 7.739518 6.674400 7.365071 5.307605 6.910994 24 H 2.408348 3.776021 4.221618 4.896074 5.550413 25 H 2.483583 2.945442 2.856813 4.241504 4.098653 26 C 2.685904 4.011988 4.476085 5.096430 5.802061 27 C 2.738567 3.794884 3.892100 5.105373 5.232136 28 H 5.709224 3.880681 3.389645 3.384232 2.146676 29 H 3.039400 2.153494 1.084147 3.386293 2.139027 30 H 2.842793 2.149478 3.381738 1.082127 3.847540 31 H 3.685390 4.814867 5.138989 5.873638 6.386469 32 H 2.970296 4.600750 5.249100 5.583013 6.608061 33 H 3.176948 3.716985 3.469362 5.067355 4.692483 34 H 2.459988 2.804762 3.238033 3.671027 4.324031 35 H 2.459578 3.525979 4.461193 4.058438 5.594122 36 H 5.008289 3.393694 2.142410 3.848343 1.082827 37 H 4.893612 3.398246 3.861064 2.139503 3.388677 38 H 3.685207 4.813905 4.830000 6.136488 6.141460 39 O 5.478759 5.867436 7.163488 5.155691 7.763564 40 H 5.386535 5.960232 7.227783 5.442856 7.934213 41 H 5.192458 5.877408 7.266134 5.254012 7.991434 6 7 8 9 10 6 C 0.000000 7 C 1.387125 0.000000 8 O 4.677107 5.836976 0.000000 9 Si 5.111725 6.437206 1.628559 0.000000 10 H 4.504913 5.574800 0.969426 2.334628 0.000000 11 C 4.980086 5.441877 3.361085 4.943015 3.085280 12 C 5.353922 5.515820 4.735485 6.247544 3.942304 13 C 4.172753 5.559793 2.949256 1.860976 3.374397 14 C 4.131496 5.456924 3.840541 2.845940 4.392755 15 C 4.200666 5.527548 3.726699 2.840535 3.824870 16 C 4.141909 5.342594 5.079007 4.145901 5.501442 17 C 4.202450 5.405648 4.990858 4.143179 5.054819 18 C 4.177501 5.316455 5.556999 4.661086 5.779041 19 H 4.591428 5.852674 3.876081 2.961599 4.594170 20 H 4.703238 5.970065 3.681622 2.962458 3.582585 21 H 4.604310 5.658199 5.885164 4.991688 6.369528 22 H 4.698106 5.760910 5.747180 4.986398 5.669977 23 H 4.660777 5.613734 6.609309 5.743994 6.792770 24 H 6.085773 6.360236 4.901488 6.361505 4.033743 25 H 5.168333 5.108944 5.445764 6.864795 4.625690 26 C 6.292065 6.595098 4.521492 6.144240 4.115599 27 C 6.190233 6.245312 5.349669 6.959690 4.736239 28 H 2.147021 1.082587 6.782173 7.238686 6.571849 29 H 3.861918 3.386207 5.704952 6.998150 5.133124 30 H 2.134598 3.375759 2.598408 3.131369 2.443244 31 H 6.988409 7.215303 5.263317 6.849226 4.997455 32 H 6.875983 7.320408 4.392416 5.982060 3.957575 33 H 5.973183 5.820639 5.855981 7.435410 5.310902 34 H 4.653219 4.932347 3.987633 5.454143 3.819364 35 H 5.274345 5.942172 2.754373 4.272648 2.759546 36 H 3.382829 2.146041 7.068379 8.008985 6.649363 37 H 1.083278 2.152429 4.912140 4.996009 4.883565 38 H 7.217009 7.220855 6.222752 7.834317 5.574749 39 O 5.955372 7.239527 2.580192 1.638089 3.521436 40 H 6.344093 7.551362 2.620423 2.234128 3.574095 41 H 6.218932 7.540386 2.540486 1.478420 2.927811 11 12 13 14 15 11 C 0.000000 12 C 2.700351 0.000000 13 C 5.834315 6.863700 0.000000 14 C 6.349901 7.656910 1.397081 0.000000 15 C 6.463305 6.958039 1.397570 2.398804 0.000000 16 C 7.355119 8.441988 2.423334 1.388680 2.772200 17 C 7.447228 7.804493 2.425722 2.776448 1.388121 18 C 7.853232 8.509514 2.800134 2.405141 2.402523 19 H 6.221376 7.877583 2.147579 1.083755 3.382762 20 H 6.433214 6.624005 2.155533 3.388247 1.085910 21 H 7.946414 9.189636 3.402121 2.145948 3.855052 22 H 8.094681 8.121261 3.404266 3.859113 2.146169 23 H 8.753587 9.299370 3.883056 3.386885 3.384555 24 H 3.363033 1.091211 7.109675 8.055335 7.110281 25 H 3.527968 1.089651 7.227381 7.972357 7.172635 26 C 1.528923 2.461618 7.190978 7.812957 7.729742 27 C 2.444912 1.533334 7.753255 8.414872 8.063870 28 H 6.482018 6.554704 6.168615 5.895099 6.076352 29 H 3.620299 2.809927 6.988210 7.350564 7.081989 30 H 3.859218 4.554710 2.703239 3.227789 2.977249 31 H 2.181254 3.436225 7.942248 8.448426 8.594675 32 H 2.161066 2.761773 7.226001 7.991108 7.735337 33 H 2.731440 2.164039 8.056760 8.566695 8.395151 34 H 1.091817 3.205335 6.105602 6.404303 6.780362 35 H 1.088601 3.615923 5.384433 5.880055 6.188297 36 H 5.630156 5.184853 7.438982 7.456358 7.411400 37 H 5.775877 6.307547 3.724200 3.462740 3.715881 38 H 3.423388 2.183915 8.710562 9.435102 8.972675 39 O 5.411452 7.252894 2.809041 3.104896 4.091354 40 H 5.027607 7.076311 3.643053 3.927943 4.907914 41 H 5.840927 6.769707 2.717725 3.907495 3.172300 16 17 18 19 20 16 C 0.000000 17 C 2.405065 0.000000 18 C 1.388699 1.388996 0.000000 19 H 2.143617 3.860176 3.385451 0.000000 20 H 3.857980 2.137012 3.380545 4.287471 0.000000 21 H 1.082873 3.386615 2.145952 2.467474 4.940806 22 H 3.387118 1.082667 2.147220 4.942840 2.457141 23 H 2.146411 2.146182 1.082936 4.279379 4.272911 24 H 8.888373 8.032765 8.878373 8.327733 6.619639 25 H 8.601861 7.856182 8.548408 8.282497 6.856861 26 C 8.836237 8.756163 9.268196 7.698101 7.553151 27 C 9.282114 8.956835 9.532587 8.453932 7.824465 28 H 5.538361 5.722402 5.446950 6.307667 6.606865 29 H 7.782955 7.519934 7.863575 7.573585 7.104519 30 H 3.887771 3.675410 4.081882 3.667713 3.272363 31 H 9.490947 9.615334 10.031189 8.214319 8.487638 32 H 9.095021 8.864995 9.491645 7.900939 7.439545 33 H 9.339577 9.173967 9.623891 8.574416 8.270600 34 H 7.298124 7.624183 7.862850 6.215316 6.896893 35 H 7.012798 7.268788 7.636462 5.632713 6.202001 36 H 7.462513 7.407686 7.438242 7.757252 7.680361 37 H 3.207872 3.472518 3.213148 4.023377 4.408541 38 H 10.318960 9.889411 10.529776 9.483954 8.650653 39 O 4.475874 5.212408 5.366849 2.645415 4.444492 40 H 5.303375 6.067701 6.231060 3.360207 5.181421 41 H 5.062074 4.520300 5.311385 4.178340 2.867530 21 22 23 24 25 21 H 0.000000 22 H 4.281995 0.000000 23 H 2.472396 2.473636 0.000000 24 H 9.714114 8.278502 9.697347 0.000000 25 H 9.330946 8.072211 9.242561 1.751253 0.000000 26 C 9.459568 9.322922 10.168459 2.916756 3.408733 27 C 9.933550 9.383474 10.346758 2.168832 2.209783 28 H 5.700446 6.012780 5.540987 7.398851 6.082296 29 H 8.301915 7.855009 8.435568 3.826652 2.276090 30 H 4.665708 4.345658 4.951709 5.053906 4.762347 31 H 10.032879 10.238468 10.928222 3.918045 4.285791 32 H 9.792411 9.406352 10.440652 2.801756 3.823840 33 H 9.901800 9.618773 10.374688 3.041599 2.428050 34 H 7.768757 8.304528 8.694208 4.077418 3.791902 35 H 7.592687 8.007115 8.596999 4.100360 4.500999 36 H 7.763691 7.666442 7.721606 6.132165 4.523349 37 H 3.624978 4.033483 3.632922 6.970957 6.169987 38 H 10.995306 10.265115 11.345071 2.404965 2.716506 39 O 5.047298 6.178085 6.409971 7.461613 7.953490 40 H 5.819038 7.022730 7.273949 7.288254 7.864523 41 H 5.987933 5.157918 6.360722 6.646940 7.411827 26 27 28 29 30 26 C 0.000000 27 C 1.528510 0.000000 28 H 7.636699 7.260324 0.000000 29 H 4.086384 3.221649 4.276414 0.000000 30 H 5.224251 5.463981 4.270790 4.287273 0.000000 31 H 1.091084 2.186867 8.214249 4.684052 6.033676 32 H 1.094121 2.157850 8.387555 4.918215 5.532785 33 H 2.146734 1.093495 6.770305 2.654019 5.604856 34 H 2.170140 2.793315 5.911270 3.219528 3.966216 35 H 2.202182 3.418741 6.958293 4.594538 3.869617 36 H 6.389159 5.659030 2.471980 2.455366 4.930341 37 H 7.160955 7.172720 2.486142 4.945145 2.446463 38 H 2.188113 1.090984 8.217290 4.048930 6.477185 39 O 6.633392 7.687256 7.979354 7.864378 4.198236 40 H 6.152343 7.335923 8.345717 7.827752 4.565793 41 H 6.823906 7.594186 8.350799 7.918820 4.194397 31 32 33 34 35 31 H 0.000000 32 H 1.761672 0.000000 33 H 2.467554 3.049959 0.000000 34 H 2.468457 3.064152 2.633428 0.000000 35 H 2.649186 2.466896 3.782107 1.768886 0.000000 36 H 6.884835 7.259343 4.972985 4.990901 6.423588 37 H 7.851719 7.681162 7.001842 5.488081 5.912847 38 H 2.594053 2.485310 1.761062 3.817253 4.303240 39 O 7.121258 6.514454 8.087877 5.791802 4.525425 40 H 6.536607 6.003566 7.753734 5.435970 4.042040 41 H 7.596330 6.447709 8.224118 6.525690 5.196082 36 37 38 39 40 36 H 0.000000 37 H 4.285975 0.000000 38 H 6.470517 8.208589 0.000000 39 O 8.811918 5.770045 8.576145 0.000000 40 H 8.954654 6.290337 8.185123 0.960108 0.000000 41 H 9.067353 6.094806 8.346342 2.595410 3.103934 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3906942 0.1895537 0.1418465 Leave Link 202 at Wed Feb 28 11:29:58 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1786.0715080354 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027876284 Hartrees. Nuclear repulsion after empirical dispersion term = 1786.0687204069 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.35% GePol: Cavity surface area = 387.505 Ang**2 GePol: Cavity volume = 487.181 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145236050 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1786.0541968019 Hartrees. Leave Link 301 at Wed Feb 28 11:29:58 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40907 LenP2D= 88207. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.92D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 11:30:01 2018, MaxMem= 3087007744 cpu: 29.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:30:01 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 -0.000071 0.000068 Rot= 1.000000 0.000006 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18283638433 Leave Link 401 at Wed Feb 28 11:30:08 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 3398 2967. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 7.62D-13 for 1791 1210. E= -1403.71949080018 DIIS: error= 9.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71949080018 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=5.37D-04 OVMax= 6.19D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.98D-06 CP: 1.00D+00 E= -1403.71950554557 Delta-E= -0.000014745396 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71950554557 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.33D-04 DE=-1.47D-05 OVMax= 1.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.08D+00 E= -1403.71950622892 Delta-E= -0.000000683349 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71950622892 IErMin= 3 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.317D+00 0.726D+00 Coeff: -0.425D-01 0.317D+00 0.726D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=6.31D-05 DE=-6.83D-07 OVMax= 5.37D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.47D-07 CP: 1.00D+00 1.09D+00 9.16D-01 E= -1403.71950627530 Delta-E= -0.000000046376 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71950627530 IErMin= 4 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.991D-01 0.375D+00 0.722D+00 Coeff: 0.276D-02-0.991D-01 0.375D+00 0.722D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=4.35D-05 DE=-4.64D-08 OVMax= 2.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.08D+00 1.06D+00 7.83D-01 E= -1403.71950629704 Delta-E= -0.000000021741 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71950629704 IErMin= 5 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-10 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.499D-01 0.109D+00 0.267D+00 0.671D+00 Coeff: 0.273D-02-0.499D-01 0.109D+00 0.267D+00 0.671D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=2.97D-06 DE=-2.17D-08 OVMax= 8.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.08D+00 1.07D+00 7.94D-01 9.66D-01 E= -1403.71950629784 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71950629784 IErMin= 6 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-03-0.814D-02-0.618D-02 0.146D-01 0.306D+00 0.693D+00 Coeff: 0.834D-03-0.814D-02-0.618D-02 0.146D-01 0.306D+00 0.693D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.13D-06 DE=-8.02D-10 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.08D+00 1.08D+00 8.03D-01 1.03D+00 CP: 8.85D-01 E= -1403.71950629798 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71950629798 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04 0.367D-02-0.181D-01-0.317D-01 0.283D-01 0.278D+00 Coeff-Com: 0.740D+00 Coeff: -0.389D-04 0.367D-02-0.181D-01-0.317D-01 0.283D-01 0.278D+00 Coeff: 0.740D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=6.85D-07 DE=-1.44D-10 OVMax= 1.06D-06 Error on total polarization charges = 0.00985 SCF Done: E(RM062X) = -1403.71950630 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 KE= 1.398842968604D+03 PE=-6.873224752477D+03 EE= 2.284608080773D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 11:41:54 2018, MaxMem= 3087007744 cpu: 8392.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:41:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45644659D+02 Leave Link 801 at Wed Feb 28 11:41:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40907 LenP2D= 88207. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Feb 28 11:42:00 2018, MaxMem= 3087007744 cpu: 65.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:42:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 366 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Feb 28 12:36:48 2018, MaxMem= 3087007744 cpu: 39323.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.06D-01 7.16D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-02 3.21D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 2.96D-04 2.53D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.44D-06 1.57D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.53D-08 9.36D-06. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.98D-11 6.99D-07. 102 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 4.05D-13 4.67D-08. 22 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.90D-15 2.61D-09. 16 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 1.04D-15 2.51D-09. 16 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 4.64D-15 5.62D-09. 15 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 6.99D-15 6.43D-09. 10 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 3.72D-15 3.71D-09. 10 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 3.56D-15 3.51D-09. 6 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 2.17D-15 2.38D-09. 5 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 1.99D-15 2.40D-09. 5 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 3.54D-15 4.70D-09. 5 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 9.53D-15 5.92D-09. 4 vectors produced by pass 17 Test12= 5.48D-14 1.00D-09 XBig12= 1.58D-15 2.81D-09. 4 vectors produced by pass 18 Test12= 5.48D-14 1.00D-09 XBig12= 2.16D-15 3.52D-09. 4 vectors produced by pass 19 Test12= 5.48D-14 1.00D-09 XBig12= 2.72D-15 2.49D-09. 4 vectors produced by pass 20 Test12= 5.48D-14 1.00D-09 XBig12= 4.03D-15 4.10D-09. 4 vectors produced by pass 21 Test12= 5.48D-14 1.00D-09 XBig12= 2.96D-15 3.09D-09. 3 vectors produced by pass 22 Test12= 5.48D-14 1.00D-09 XBig12= 1.17D-15 1.69D-09. 3 vectors produced by pass 23 Test12= 5.48D-14 1.00D-09 XBig12= 1.60D-15 2.77D-09. 2 vectors produced by pass 24 Test12= 5.48D-14 1.00D-09 XBig12= 1.33D-15 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 960 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Feb 28 16:53:57 2018, MaxMem= 3087007744 cpu: 184918.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40907 LenP2D= 88207. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 366 Leave Link 701 at Wed Feb 28 16:56:05 2018, MaxMem= 3087007744 cpu: 1524.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 16:56:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 17:43:15 2018, MaxMem= 3087007744 cpu: 33934.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17574165D+00-2.88710661D-01 2.07140553D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001510171 0.001201628 0.000117931 2 6 0.000594079 0.000397138 0.000030414 3 6 0.000497294 0.000040989 -0.000022501 4 6 0.000566320 0.000298437 0.000003240 5 6 0.000360144 -0.000443974 -0.000084090 6 6 0.000422898 -0.000209179 -0.000059941 7 6 0.000309540 -0.000590243 -0.000103994 8 8 -0.001706741 -0.000507879 -0.001372098 9 14 -0.002437442 0.000071165 -0.000665103 10 1 -0.000105507 -0.000058080 -0.000048935 11 6 0.000365371 0.000308834 0.000418606 12 6 0.000778628 -0.000194567 0.000388544 13 6 -0.000309068 -0.000031993 -0.000125620 14 6 -0.000107307 -0.000033375 0.000027147 15 6 -0.000217652 -0.000025718 -0.000203997 16 6 0.000203232 -0.000048889 0.000086289 17 6 0.000084797 -0.000036594 -0.000145742 18 6 0.000300273 -0.000045638 0.000004588 19 1 -0.000018961 -0.000001693 0.000007905 20 1 -0.000034070 -0.000000253 -0.000025771 21 1 0.000030019 -0.000004593 0.000015623 22 1 0.000012250 -0.000002404 -0.000018731 23 1 0.000045077 -0.000004491 0.000003289 24 1 0.000106306 -0.000023217 0.000020242 25 1 0.000059451 -0.000016996 0.000050145 26 6 0.000479982 -0.000175327 0.000603264 27 6 0.000524485 -0.000430918 0.000728090 28 1 0.000014904 -0.000083474 -0.000013810 29 1 0.000042521 0.000005790 -0.000001319 30 1 0.000056760 0.000048581 0.000005288 31 1 0.000019988 -0.000024022 0.000062482 32 1 0.000065394 -0.000017714 0.000039888 33 1 0.000015477 -0.000032496 0.000075752 34 1 0.000011889 0.000035838 0.000054744 35 1 0.000032532 0.000024730 0.000024286 36 1 0.000021910 -0.000061278 -0.000009586 37 1 0.000033157 -0.000026672 -0.000004499 38 1 0.000056442 -0.000067021 0.000072887 39 8 -0.002352090 0.000658265 0.000098815 40 1 -0.000258612 0.000092864 -0.000026895 41 1 -0.000073841 0.000014437 -0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437442 RMS 0.000466153 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 17:43:15 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 300 Point Number: 50 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.983161 -0.138038 -1.233828 2 6 1.869758 -0.389332 0.578118 3 6 2.917576 -0.822557 1.388884 4 6 0.646383 -0.084771 1.176695 5 6 2.749229 -0.927413 2.762929 6 6 0.470160 -0.203425 2.547955 7 6 1.527056 -0.616144 3.345922 8 8 -0.936315 0.024713 -1.906830 9 14 -2.425981 0.599808 -1.586886 10 1 -0.108474 0.526938 -1.859538 11 6 1.848608 -1.856722 -1.942896 12 6 3.791900 -0.005367 -1.646243 13 6 -2.736050 1.052821 0.191278 14 6 -3.367795 0.162220 1.062808 15 6 -2.344523 2.299167 0.687797 16 6 -3.606916 0.508404 2.386216 17 6 -2.571340 2.646677 2.012438 18 6 -3.208636 1.750974 2.861484 19 1 -3.687165 -0.805724 0.694553 20 1 -1.859348 3.015525 0.031570 21 1 -4.107053 -0.189055 3.046541 22 1 -2.260091 3.616233 2.380207 23 1 -3.397366 2.023035 3.892557 24 1 3.881398 0.784128 -2.394193 25 1 4.385680 0.305144 -0.786971 26 6 3.000853 -1.941587 -2.944264 27 6 4.222422 -1.352133 -2.239527 28 1 1.402696 -0.694563 4.418480 29 1 3.877331 -1.073309 0.951428 30 1 -0.179635 0.258849 0.567911 31 1 3.172244 -2.967380 -3.274172 32 1 2.766090 -1.346404 -3.831814 33 1 4.527269 -2.029885 -1.437372 34 1 1.971701 -2.596552 -1.149445 35 1 0.868777 -1.997429 -2.395867 36 1 3.576069 -1.253141 3.381597 37 1 -0.490015 0.042706 2.984960 38 1 5.072985 -1.239341 -2.913372 39 8 -3.426579 -0.650023 -1.933387 40 1 -3.105247 -1.282458 -2.580365 41 1 -2.689004 1.789477 -2.424282 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.81319 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. Point Number 51 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 17:43:16 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.985463 -0.136205 -1.233645 2 6 0 1.872120 -0.387744 0.578241 3 6 0 2.919555 -0.822395 1.388784 4 6 0 0.648658 -0.083560 1.176724 5 6 0 2.750662 -0.929198 2.762592 6 6 0 0.471855 -0.204250 2.547740 7 6 0 1.528296 -0.618516 3.345506 8 8 0 -0.941408 0.023152 -1.910875 9 14 0 -2.430123 0.599928 -1.588022 10 1 0 -0.113277 0.524547 -1.861885 11 6 0 1.850046 -1.855517 -1.941253 12 6 0 3.794956 -0.006058 -1.644740 13 6 0 -2.737291 1.052692 0.190763 14 6 0 -3.368219 0.162078 1.062908 15 6 0 -2.345387 2.299052 0.686965 16 6 0 -3.606085 0.508205 2.386552 17 6 0 -2.570984 2.646524 2.011839 18 6 0 -3.207413 1.750783 2.861486 19 1 0 -3.688058 -0.805806 0.694910 20 1 0 -1.860969 3.015501 0.030286 21 1 0 -4.105606 -0.189287 3.047307 22 1 0 -2.259485 3.616114 2.379305 23 1 0 -3.395200 2.022825 3.892737 24 1 0 3.886367 0.782791 -2.393153 25 1 0 4.388135 0.304355 -0.784999 26 6 0 3.002800 -1.942312 -2.941833 27 6 0 4.224500 -1.353824 -2.236573 28 1 0 1.403418 -0.698576 4.417881 29 1 0 3.879344 -1.073017 0.951349 30 1 0 -0.177059 0.261199 0.568066 31 1 0 3.173213 -2.968490 -3.271067 32 1 0 2.769316 -1.347341 -3.829872 33 1 0 4.527955 -2.031350 -1.433703 34 1 0 1.972175 -2.594633 -1.146975 35 1 0 0.870386 -1.996110 -2.394661 36 1 0 3.577142 -1.256093 3.381127 37 1 0 -0.488418 0.041456 2.984761 38 1 0 5.075722 -1.242465 -2.909824 39 8 0 -3.433667 -0.647933 -1.933011 40 1 0 -3.116847 -1.279350 -2.583141 41 1 0 -2.692614 1.790276 -2.424607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832771 0.000000 3 C 2.867145 1.393923 0.000000 4 C 2.756755 1.395553 2.397462 0.000000 5 C 4.145392 2.415863 1.388265 2.765592 0.000000 6 C 4.073636 2.423497 2.777863 1.387627 2.400974 7 C 4.627121 2.798076 2.409551 2.400741 1.389422 8 O 3.008423 3.778951 5.148761 3.474617 6.031554 9 Si 4.490532 4.917061 6.285176 4.194028 6.935893 10 H 2.288228 3.275407 4.645339 3.191157 5.630391 11 C 1.864157 2.915938 3.646962 3.782188 4.878046 12 C 1.860162 2.963887 3.261134 4.226802 4.622478 13 C 5.074132 4.844756 6.078743 3.705110 6.376505 14 C 5.833098 5.291347 6.372714 4.025989 6.443641 15 C 5.326864 5.001805 6.160812 3.857591 6.379619 16 C 6.692271 5.838103 6.734242 4.462814 6.528075 17 C 6.248037 5.568048 6.524387 4.303124 6.455179 18 C 6.877266 5.965582 6.806603 4.590482 6.533815 19 H 6.029637 5.577093 6.643966 4.422769 6.763701 20 H 5.130869 5.081169 6.279202 4.149305 6.655320 21 H 7.445165 6.470617 7.245993 5.110116 6.901952 22 H 6.719590 6.028671 6.892312 4.857066 6.775570 23 H 7.739040 6.673933 7.364862 5.307200 6.911099 24 H 2.408828 3.775782 4.220711 4.896667 5.549995 25 H 2.483588 2.944105 2.855105 4.240580 4.097361 26 C 2.686058 4.010741 4.473856 5.095043 5.799176 27 C 2.738932 3.793439 3.889538 5.104000 5.229164 28 H 5.709185 3.880610 3.389607 3.384229 2.146681 29 H 3.039506 2.153545 1.084137 3.386318 2.138973 30 H 2.842638 2.149503 3.381830 1.082188 3.847666 31 H 3.685604 4.813551 5.136562 5.871886 6.382970 32 H 2.970129 4.599701 5.247143 5.582144 6.605738 33 H 3.177398 3.715214 3.466258 5.065289 4.688539 34 H 2.459991 2.802988 3.235495 3.668346 4.320235 35 H 2.459797 3.525402 4.459950 4.057314 5.592047 36 H 5.008364 3.393715 2.142416 3.848408 1.082828 37 H 4.893526 3.398189 3.861045 2.139525 3.388683 38 H 3.685524 4.812505 4.827374 6.135293 6.138431 39 O 5.487981 5.875837 7.171345 5.162784 7.770053 40 H 5.400137 5.973198 7.240383 5.453946 7.945258 41 H 5.197511 5.881977 7.270793 5.257846 7.995737 6 7 8 9 10 6 C 0.000000 7 C 1.387125 0.000000 8 O 4.682763 5.843006 0.000000 9 Si 5.115927 6.441536 1.628858 0.000000 10 H 4.507584 5.578376 0.969329 2.334194 0.000000 11 C 4.977665 5.439073 3.364898 4.947103 3.086364 12 C 5.353426 5.515017 4.743925 6.254762 3.950061 13 C 4.175387 5.562425 2.949920 1.861028 3.373092 14 C 4.133411 5.458519 3.840845 2.845903 4.390950 15 C 4.203077 5.530412 3.728223 2.840734 3.824634 16 C 4.142845 5.343310 5.079730 4.145906 5.499927 17 C 4.203924 5.407703 4.992523 4.143356 5.054588 18 C 4.178230 5.317405 5.558320 4.661199 5.778198 19 H 4.593443 5.854151 3.875741 2.961463 4.591961 20 H 4.706000 5.973599 3.683457 2.962745 3.583238 21 H 4.604665 5.658092 5.885647 4.991631 6.367764 22 H 4.699337 5.763065 5.749117 4.986600 5.670246 23 H 4.660793 5.613996 6.610726 5.744104 6.792020 24 H 6.086507 6.360533 4.910912 6.370222 4.043029 25 H 5.167502 5.107978 5.454420 6.871743 4.633668 26 C 6.289830 6.592211 4.525782 6.149183 4.118448 27 C 6.188176 6.242580 5.356188 6.965757 4.741832 28 H 2.146997 1.082586 6.787654 7.242446 6.575094 29 H 3.861891 3.386147 5.712579 7.004036 5.138824 30 H 2.134675 3.375841 2.605003 3.136838 2.445012 31 H 6.985476 7.211600 5.265942 6.853001 4.998811 32 H 6.874512 7.318290 4.396621 5.987647 3.960590 33 H 5.970102 5.816777 5.861962 7.440584 5.315729 34 H 4.649280 4.927926 3.990653 5.457104 3.819620 35 H 5.272278 5.939708 2.755734 4.275914 2.757745 36 H 3.382857 2.146054 7.075242 8.014019 6.654250 37 H 1.083274 2.152402 4.916582 4.999245 4.885088 38 H 7.215156 7.218220 6.229409 7.840872 5.580879 39 O 5.960460 7.244631 2.581123 1.638070 3.522039 40 H 6.352996 7.560615 2.623164 2.234622 3.577106 41 H 6.222236 7.544041 2.540348 1.478412 2.927747 11 12 13 14 15 11 C 0.000000 12 C 2.700203 0.000000 13 C 5.834966 6.867334 0.000000 14 C 6.350272 7.659680 1.397104 0.000000 15 C 6.462943 6.960905 1.397575 2.398786 0.000000 16 C 7.354348 8.443411 2.423378 1.388675 2.772199 17 C 7.445860 7.805893 2.425753 2.776424 1.388136 18 C 7.851726 8.510332 2.800198 2.405146 2.402547 19 H 6.222688 7.880930 2.147589 1.083752 3.382746 20 H 6.433150 6.627596 2.155530 3.388235 1.085904 21 H 7.945555 9.190634 3.402153 2.145935 3.855051 22 H 8.092850 8.122150 3.404283 3.859088 2.146170 23 H 8.751547 9.299374 3.883119 3.386893 3.384580 24 H 3.363256 1.091221 7.114936 8.059693 7.114839 25 H 3.527587 1.089666 7.230755 7.974712 7.175361 26 C 1.528901 2.461512 7.192486 7.813853 7.730489 27 C 2.444779 1.533377 7.755631 8.416289 8.065605 28 H 6.478933 6.553961 6.170975 5.896193 6.079395 29 H 3.619047 2.808059 6.991207 7.352895 7.084350 30 H 3.858279 4.554650 2.706217 3.230820 2.978024 31 H 2.181258 3.436205 7.942810 8.448321 8.594647 32 H 2.161061 2.761481 7.228304 7.992933 7.736807 33 H 2.731249 2.164169 8.058163 8.567015 8.395977 34 H 1.091827 3.204843 6.105047 6.403347 6.778852 35 H 1.088613 3.616047 5.384696 5.880334 6.187571 36 H 5.627601 5.183567 7.441840 7.458109 7.414440 37 H 5.773433 6.307283 3.726453 3.464292 3.718190 38 H 3.423295 2.183918 8.713469 9.436920 8.975081 39 O 5.419958 7.262788 2.808466 3.104179 4.090641 40 H 5.041232 7.090479 3.643765 3.928686 4.908534 41 H 5.844758 6.776693 2.717753 3.907714 3.171955 16 17 18 19 20 16 C 0.000000 17 C 2.405047 0.000000 18 C 1.388706 1.388990 0.000000 19 H 2.143594 3.860148 3.385443 0.000000 20 H 3.857973 2.137012 3.380550 4.287466 0.000000 21 H 1.082873 3.386604 2.145962 2.467430 4.940797 22 H 3.387106 1.082667 2.147214 4.942812 2.457120 23 H 2.146425 2.146184 1.082935 4.279372 4.272914 24 H 8.891446 8.035848 8.880876 8.332568 6.624947 25 H 8.602781 7.857315 8.548764 8.285377 6.860489 26 C 8.835954 8.755762 9.267374 7.699684 7.554447 27 C 9.282160 8.957143 9.532163 8.455915 7.827042 28 H 5.538749 5.724911 5.448072 6.308339 6.610717 29 H 7.784068 7.521061 7.864134 7.576459 7.107427 30 H 3.889232 3.674934 4.081873 3.671744 3.272758 31 H 9.489728 9.614223 10.029564 8.214817 8.488231 32 H 9.095752 8.865402 9.491783 7.903454 7.441421 33 H 9.338430 9.173287 9.622323 8.575302 8.272383 34 H 7.295917 7.621558 7.859933 6.215359 6.895836 35 H 7.012160 7.267347 7.635100 5.633976 6.201365 36 H 7.463289 7.409780 7.439189 7.758972 7.684251 37 H 3.208669 3.474196 3.214021 4.024793 4.411095 38 H 10.319409 9.890355 10.529857 9.486232 8.654028 39 O 4.474931 5.211479 5.365840 2.644921 4.443947 40 H 5.304013 6.068303 6.231683 3.360973 5.181986 41 H 5.062152 4.519957 5.311248 4.178748 2.866934 21 22 23 24 25 21 H 0.000000 22 H 4.281994 0.000000 23 H 2.472423 2.473640 0.000000 24 H 9.716747 8.281037 9.699037 0.000000 25 H 9.331339 8.072882 9.242005 1.751238 0.000000 26 C 9.458982 9.322138 10.167009 2.916836 3.408607 27 C 9.933086 9.383426 10.345532 2.168865 2.209842 28 H 5.699754 6.015746 5.541528 7.399303 6.081478 29 H 8.302616 7.855713 8.435341 3.824888 2.273966 30 H 4.667232 4.344254 4.951081 5.054929 4.761684 31 H 10.031302 10.237086 10.925995 3.918090 4.285800 32 H 9.792917 9.406307 10.440209 2.801683 3.823601 33 H 9.900051 9.617807 10.372255 3.041640 2.428144 34 H 7.766409 8.301505 8.690704 4.077265 3.791044 35 H 7.592109 8.005243 8.595257 4.101029 4.500856 36 H 7.763642 7.668655 7.721827 6.131475 4.522091 37 H 3.625080 4.035026 3.633129 6.972107 6.169357 38 H 10.995152 10.265765 11.344314 2.404823 2.716672 39 O 5.046328 6.177125 6.408882 7.472723 7.962749 40 H 5.819606 7.023283 7.274533 7.302981 7.878210 41 H 5.988076 5.157408 6.360546 6.655749 7.418442 26 27 28 29 30 26 C 0.000000 27 C 1.528484 0.000000 28 H 7.633499 7.257384 0.000000 29 H 4.084222 3.218824 4.276361 0.000000 30 H 5.223634 5.463334 4.270849 4.287358 0.000000 31 H 1.091089 2.186899 8.210032 4.681905 6.032757 32 H 1.094129 2.157824 8.385226 4.916044 5.532665 33 H 2.146738 1.093493 6.766096 2.650956 5.603571 34 H 2.170076 2.792812 5.906449 3.218007 3.964385 35 H 2.202154 3.418714 6.955462 4.593659 3.869152 36 H 6.385968 5.655721 2.471996 2.455334 4.930468 37 H 7.158803 7.170825 2.486066 4.945115 2.446558 38 H 2.188108 1.090984 8.214432 4.045823 6.476760 39 O 6.642382 7.696619 7.983344 7.872760 4.205639 40 H 6.165895 7.349900 8.353706 7.841038 4.576653 41 H 6.829163 7.600472 8.354131 7.923771 4.197878 31 32 33 34 35 31 H 0.000000 32 H 1.761681 0.000000 33 H 2.467684 3.049968 0.000000 34 H 2.468609 3.064166 2.632776 0.000000 35 H 2.648890 2.467117 3.781863 1.768867 0.000000 36 H 6.880926 7.256680 4.968667 4.987114 6.421361 37 H 7.848739 7.679896 6.998810 5.484043 5.910685 38 H 2.594070 2.485356 1.761057 3.816804 4.303280 39 O 7.129252 6.524128 8.096330 5.799192 4.533826 40 H 6.549144 6.017132 7.767220 5.448917 4.055527 41 H 7.600675 6.453842 8.229418 6.528402 5.199287 36 37 38 39 40 36 H 0.000000 37 H 4.285968 0.000000 38 H 6.466992 8.206962 0.000000 39 O 8.818240 5.773580 8.585879 0.000000 40 H 8.965630 6.297197 8.199162 0.960068 0.000000 41 H 9.071755 6.097385 8.353441 2.595320 3.102855 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3904513 0.1894053 0.1417383 Leave Link 202 at Wed Feb 28 17:43:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1785.6375365388 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027863454 Hartrees. Nuclear repulsion after empirical dispersion term = 1785.6347501935 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.49% GePol: Cavity surface area = 387.671 Ang**2 GePol: Cavity volume = 487.361 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145248199 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1785.6202253735 Hartrees. Leave Link 301 at Wed Feb 28 17:43:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40904 LenP2D= 88199. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.93D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 17:43:21 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 17:43:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 -0.000068 0.000064 Rot= 1.000000 0.000006 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18294824541 Leave Link 401 at Wed Feb 28 17:43:29 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2332. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2109 1646. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-13 for 1436 1209. E= -1403.71963664646 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71963664646 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=4.89D-04 OVMax= 6.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -1403.71965293086 Delta-E= -0.000016284403 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71965293086 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.40D-04 DE=-1.63D-05 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.08D+00 E= -1403.71965368493 Delta-E= -0.000000754066 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71965368493 IErMin= 3 ErrMin= 7.97D-06 ErrMax= 7.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.339D+00 0.707D+00 Coeff: -0.455D-01 0.339D+00 0.707D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=7.04D-05 DE=-7.54D-07 OVMax= 5.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 1.00D+00 1.09D+00 8.91D-01 E= -1403.71965374095 Delta-E= -0.000000056022 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71965374095 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 7.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.998D-01 0.355D+00 0.742D+00 Coeff: 0.302D-02-0.998D-01 0.355D+00 0.742D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=4.48D-05 DE=-5.60D-08 OVMax= 3.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.04D-01 E= -1403.71965376434 Delta-E= -0.000000023393 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71965376434 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.516D-01 0.105D+00 0.281D+00 0.662D+00 Coeff: 0.297D-02-0.516D-01 0.105D+00 0.281D+00 0.662D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.26D-06 DE=-2.34D-08 OVMax= 9.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.09D+00 1.05D+00 8.13D-01 9.70D-01 E= -1403.71965376521 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71965376521 IErMin= 6 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 8.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-03-0.834D-02-0.611D-02 0.152D-01 0.304D+00 0.695D+00 Coeff: 0.873D-03-0.834D-02-0.611D-02 0.152D-01 0.304D+00 0.695D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.11D-06 DE=-8.69D-10 OVMax= 4.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.09D+00 1.05D+00 8.22D-01 1.03D+00 CP: 8.71D-01 E= -1403.71965376544 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71965376544 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.380D-02-0.174D-01-0.330D-01 0.278D-01 0.273D+00 Coeff-Com: 0.746D+00 Coeff: -0.620D-04 0.380D-02-0.174D-01-0.330D-01 0.278D-01 0.273D+00 Coeff: 0.746D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=6.45D-07 DE=-2.25D-10 OVMax= 1.09D-06 Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1403.71965377 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 KE= 1.398840374828D+03 PE=-6.872352710823D+03 EE= 2.284172456856D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.11 (included in total energy above) Leave Link 502 at Wed Feb 28 17:55:22 2018, MaxMem= 3087007744 cpu: 8489.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 17:55:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45299382D+02 Leave Link 801 at Wed Feb 28 17:55:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 17:55:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 17:55:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 17:55:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 17:55:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40904 LenP2D= 88199. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 17:55:43 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 17:55:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 17:59:34 2018, MaxMem= 3087007744 cpu: 2775.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17318798D+00-2.89722485D-01 2.06870742D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001422930 0.001134779 0.000111092 2 6 0.000572249 0.000385078 0.000032013 3 6 0.000476753 0.000039473 -0.000025777 4 6 0.000552786 0.000297998 0.000012552 5 6 0.000347529 -0.000435951 -0.000084219 6 6 0.000413772 -0.000197370 -0.000048618 7 6 0.000301110 -0.000578455 -0.000100661 8 8 -0.001640040 -0.000510699 -0.001286283 9 14 -0.002329125 0.000066032 -0.000641362 10 1 -0.000098688 -0.000046890 -0.000048551 11 6 0.000344889 0.000290444 0.000391297 12 6 0.000725251 -0.000154502 0.000351048 13 6 -0.000302271 -0.000032759 -0.000127829 14 6 -0.000102399 -0.000035792 0.000023295 15 6 -0.000208129 -0.000030204 -0.000205642 16 6 0.000206240 -0.000049674 0.000079215 17 6 0.000090371 -0.000039064 -0.000149273 18 6 0.000302285 -0.000047442 -0.000003052 19 1 -0.000018163 -0.000001672 0.000007328 20 1 -0.000033349 -0.000001008 -0.000026405 21 1 0.000030187 -0.000004643 0.000015319 22 1 0.000012725 -0.000002685 -0.000018944 23 1 0.000044783 -0.000004350 0.000003245 24 1 0.000098903 -0.000028340 0.000019796 25 1 0.000047945 -0.000013177 0.000038225 26 6 0.000479462 -0.000182122 0.000596448 27 6 0.000501204 -0.000402021 0.000728138 28 1 0.000015033 -0.000082472 -0.000012960 29 1 0.000040808 0.000006071 -0.000001672 30 1 0.000053220 0.000047757 0.000003855 31 1 0.000020810 -0.000023076 0.000065080 32 1 0.000067225 -0.000021018 0.000039779 33 1 0.000013042 -0.000027574 0.000076221 34 1 0.000008225 0.000039713 0.000049595 35 1 0.000032747 0.000027577 0.000023526 36 1 0.000021759 -0.000060638 -0.000010372 37 1 0.000032991 -0.000025147 -0.000003805 38 1 0.000055492 -0.000063346 0.000074340 39 8 -0.002285894 0.000674929 0.000107722 40 1 -0.000241523 0.000075878 -0.000046890 41 1 -0.000073146 0.000016362 -0.000006817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329125 RMS 0.000447850 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 17:59:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 300 Point Number: 51 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.985463 -0.136205 -1.233645 2 6 1.872120 -0.387744 0.578241 3 6 2.919555 -0.822395 1.388784 4 6 0.648658 -0.083560 1.176724 5 6 2.750662 -0.929198 2.762592 6 6 0.471855 -0.204250 2.547740 7 6 1.528296 -0.618516 3.345506 8 8 -0.941408 0.023152 -1.910875 9 14 -2.430123 0.599928 -1.588022 10 1 -0.113277 0.524547 -1.861885 11 6 1.850046 -1.855517 -1.941253 12 6 3.794956 -0.006058 -1.644740 13 6 -2.737291 1.052692 0.190763 14 6 -3.368219 0.162078 1.062908 15 6 -2.345387 2.299052 0.686965 16 6 -3.606085 0.508205 2.386552 17 6 -2.570984 2.646524 2.011839 18 6 -3.207413 1.750783 2.861486 19 1 -3.688058 -0.805806 0.694910 20 1 -1.860969 3.015501 0.030286 21 1 -4.105606 -0.189287 3.047307 22 1 -2.259485 3.616114 2.379305 23 1 -3.395200 2.022825 3.892737 24 1 3.886367 0.782791 -2.393153 25 1 4.388135 0.304355 -0.784999 26 6 3.002800 -1.942312 -2.941833 27 6 4.224500 -1.353824 -2.236573 28 1 1.403418 -0.698576 4.417881 29 1 3.879344 -1.073017 0.951349 30 1 -0.177059 0.261199 0.568066 31 1 3.173213 -2.968490 -3.271067 32 1 2.769316 -1.347341 -3.829872 33 1 4.527955 -2.031350 -1.433703 34 1 1.972175 -2.594633 -1.146975 35 1 0.870386 -1.996110 -2.394661 36 1 3.577142 -1.256093 3.381127 37 1 -0.488418 0.041456 2.984761 38 1 5.075722 -1.242465 -2.909824 39 8 -3.433667 -0.647933 -1.933011 40 1 -3.116847 -1.279350 -2.583141 41 1 -2.692614 1.790276 -2.424607 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 5.92964 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. Point Number 52 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 17:59:37 2018, MaxMem= 3087007744 cpu: 7.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.987707 -0.134397 -1.233471 2 6 0 1.874480 -0.386145 0.578369 3 6 0 2.921533 -0.822237 1.388669 4 6 0 0.650951 -0.082309 1.176786 5 6 0 2.752103 -0.931020 2.762238 6 6 0 0.473575 -0.205057 2.547554 7 6 0 1.529553 -0.620930 3.345095 8 8 0 -0.946478 0.021544 -1.914811 9 14 0 -2.434243 0.600049 -1.589160 10 1 0 -0.118125 0.522256 -1.864291 11 6 0 1.851458 -1.854319 -1.939654 12 6 0 3.797898 -0.006648 -1.643329 13 6 0 -2.738548 1.052553 0.190224 14 6 0 -3.368639 0.161922 1.062993 15 6 0 -2.346245 2.298919 0.686094 16 6 0 -3.605212 0.507993 2.386875 17 6 0 -2.570591 2.646357 2.011205 18 6 0 -3.206136 1.750581 2.861464 19 1 0 -3.688954 -0.805901 0.695258 20 1 0 -1.862602 3.015453 0.028946 21 1 0 -4.104098 -0.189530 3.048077 22 1 0 -2.258832 3.615981 2.378359 23 1 0 -3.392956 2.022605 3.892896 24 1 0 3.891130 0.781433 -2.392329 25 1 0 4.390444 0.303853 -0.783183 26 6 0 3.004819 -1.943095 -2.939333 27 6 0 4.226567 -1.355458 -2.233507 28 1 0 1.404166 -0.702679 4.417284 29 1 0 3.881353 -1.072716 0.951244 30 1 0 -0.174466 0.263595 0.568256 31 1 0 3.174309 -2.969683 -3.267769 32 1 0 2.772686 -1.348433 -3.827939 33 1 0 4.528577 -2.032654 -1.429817 34 1 0 1.972510 -2.592706 -1.144531 35 1 0 0.872000 -1.994730 -2.393572 36 1 0 3.578228 -1.259117 3.380616 37 1 0 -0.486786 0.040236 2.984602 38 1 0 5.078506 -1.245577 -2.906096 39 8 0 -3.440790 -0.645777 -1.932658 40 1 0 -3.128551 -1.276092 -2.586073 41 1 0 -2.696160 1.791098 -2.424931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832747 0.000000 3 C 2.867190 1.393945 0.000000 4 C 2.756622 1.395508 2.397484 0.000000 5 C 4.145432 2.415864 1.388248 2.765648 0.000000 6 C 4.073541 2.423431 2.777845 1.387637 2.401000 7 C 4.627082 2.798012 2.409509 2.400754 1.389427 8 O 3.016286 3.786814 5.156206 3.481456 6.038350 9 Si 4.496617 4.922992 6.290843 4.199344 6.940967 10 H 2.294266 3.280588 4.650692 3.194546 5.635157 11 C 1.864240 2.914876 3.645270 3.780666 4.875596 12 C 1.860403 2.963022 3.259788 4.226352 4.621382 13 C 5.076735 4.847735 6.081746 3.708089 6.379426 14 C 5.835408 5.293915 6.375022 4.028611 6.445575 15 C 5.328123 5.003568 6.163174 3.859302 6.382479 16 C 6.693304 5.839281 6.735305 4.464045 6.528944 17 C 6.248087 5.568460 6.525498 4.303512 6.456993 18 C 6.877327 5.965801 6.807117 4.590724 6.534634 19 H 6.032859 5.580471 6.646776 4.426086 6.765744 20 H 5.132263 5.083160 6.282090 4.151098 6.658907 21 H 7.446125 6.471593 7.246617 5.111137 6.902102 22 H 6.718909 6.028370 6.893000 4.856744 6.777319 23 H 7.738464 6.673383 7.364581 5.306704 6.911153 24 H 2.409297 3.775601 4.219931 4.897283 5.549724 25 H 2.483540 2.942788 2.853546 4.239624 4.096228 26 C 2.686237 4.009486 4.471561 5.093687 5.796212 27 C 2.739263 3.791903 3.886850 5.102552 5.226057 28 H 5.709159 3.880549 3.389573 3.384232 2.146684 29 H 3.039625 2.153591 1.084128 3.386336 2.138921 30 H 2.842465 2.149522 3.381911 1.082253 3.847788 31 H 3.685816 4.812172 5.133988 5.870121 6.379294 32 H 2.970075 4.598731 5.245192 5.581407 6.603416 33 H 3.177728 3.713224 3.462884 5.063023 4.684313 34 H 2.459965 2.801233 3.233004 3.665668 4.316459 35 H 2.459975 3.524904 4.458776 4.056313 5.590049 36 H 5.008448 3.393733 2.142420 3.848466 1.082830 37 H 4.893440 3.398137 3.861023 2.139548 3.388685 38 H 3.685843 4.811019 4.824600 6.134033 6.135235 39 O 5.497177 5.884281 7.179242 5.169960 7.776589 40 H 5.413788 5.986319 7.253143 5.465241 7.956482 41 H 5.202472 5.886505 7.275407 5.261670 8.000014 6 7 8 9 10 6 C 0.000000 7 C 1.387123 0.000000 8 O 4.688348 5.848941 0.000000 9 Si 5.120157 6.445878 1.629160 0.000000 10 H 4.510374 5.582063 0.969244 2.333698 0.000000 11 C 4.975306 5.436308 3.368668 4.951162 3.087564 12 C 5.352943 5.514264 4.752221 6.261837 3.957753 13 C 4.178077 5.565110 2.950537 1.861066 3.371774 14 C 4.135361 5.460140 3.841079 2.845868 4.389154 15 C 4.205510 5.533319 3.729678 2.840895 3.824332 16 C 4.143762 5.344012 5.080355 4.145902 5.498399 17 C 4.205376 5.409770 4.994096 4.143500 5.054291 18 C 4.178915 5.318338 5.559535 4.661287 5.777313 19 H 4.595505 5.855653 3.875345 2.961345 4.589783 20 H 4.708800 5.977193 3.685236 2.962974 3.583793 21 H 4.604982 5.657946 5.886033 4.991575 6.366002 22 H 4.700533 5.765229 5.750962 4.986764 5.670435 23 H 4.660739 5.614220 6.612032 5.744191 6.791227 24 H 6.087305 6.360951 4.920153 6.378739 4.052175 25 H 5.166688 5.107113 5.462877 6.878494 4.641519 26 C 6.287599 6.589276 4.530143 6.154180 4.121462 27 C 6.186027 6.239729 5.362658 6.971771 4.747472 28 H 2.146978 1.082587 6.793045 7.246230 6.578452 29 H 3.861863 3.386088 5.720108 7.009889 5.144609 30 H 2.134763 3.375929 2.611554 3.142330 2.446909 31 H 6.982486 7.207762 5.268664 6.856863 5.000351 32 H 6.873146 7.316219 4.401031 5.993398 3.963860 33 H 5.966794 5.812649 5.867808 7.445628 5.320543 34 H 4.645339 4.923500 3.993511 5.459932 3.819922 35 H 5.270333 5.937340 2.757070 4.279159 2.756031 36 H 3.382883 2.146069 7.081991 8.019038 6.659232 37 H 1.083269 2.152375 4.920967 5.002528 4.886719 38 H 7.213208 7.215445 6.236079 7.847423 5.587090 39 O 5.965634 7.249800 2.582098 1.638051 3.522652 40 H 6.362119 7.570068 2.626004 2.235130 3.580180 41 H 6.225549 7.547697 2.540262 1.478415 2.927548 11 12 13 14 15 11 C 0.000000 12 C 2.700060 0.000000 13 C 5.835619 6.870877 0.000000 14 C 6.350632 7.662366 1.397127 0.000000 15 C 6.462558 6.963645 1.397576 2.398770 0.000000 16 C 7.353545 8.444729 2.423413 1.388667 2.772196 17 C 7.444454 7.807158 2.425777 2.776402 1.388150 18 C 7.850178 8.511023 2.800251 2.405149 2.402565 19 H 6.223995 7.884209 2.147599 1.083749 3.382730 20 H 6.433064 6.631053 2.155520 3.388221 1.085899 21 H 7.944661 9.191534 3.402179 2.145921 3.855047 22 H 8.090977 8.122894 3.404295 3.859065 2.146171 23 H 8.749461 9.299250 3.883173 3.386899 3.384601 24 H 3.363386 1.091222 7.120092 8.063950 7.119290 25 H 3.527263 1.089666 7.233990 7.976960 7.177886 26 C 1.528881 2.461387 7.194045 7.814772 7.731254 27 C 2.444659 1.533413 7.757952 8.417631 8.067243 28 H 6.475880 6.553278 6.173407 5.897327 6.082512 29 H 3.617827 2.806292 6.994213 7.355216 7.086692 30 H 3.857401 4.554539 2.709221 3.233859 2.978767 31 H 2.181252 3.436167 7.943423 8.448231 8.594633 32 H 2.161065 2.761153 7.230772 7.994890 7.738419 33 H 2.731062 2.164296 8.059413 8.567163 8.396593 34 H 1.091828 3.204456 6.104388 6.402266 6.777229 35 H 1.088621 3.616105 5.384978 5.880647 6.186830 36 H 5.625058 5.182370 7.444735 7.459871 7.417509 37 H 5.771051 6.307017 3.728776 3.465901 3.720535 38 H 3.423217 2.183914 8.716360 9.438696 8.977428 39 O 5.428491 7.272607 2.807863 3.103467 4.089881 40 H 5.054968 7.104644 3.644518 3.929530 4.909153 41 H 5.848537 6.783479 2.717771 3.907948 3.171561 16 17 18 19 20 16 C 0.000000 17 C 2.405030 0.000000 18 C 1.388712 1.388983 0.000000 19 H 2.143572 3.860122 3.385434 0.000000 20 H 3.857963 2.137014 3.380554 4.287456 0.000000 21 H 1.082873 3.386592 2.145971 2.467391 4.940787 22 H 3.387093 1.082666 2.147206 4.942785 2.457107 23 H 2.146439 2.146185 1.082936 4.279364 4.272919 24 H 8.894420 8.038836 8.883286 8.337295 6.630146 25 H 8.603573 7.858241 8.548948 8.288186 6.863885 26 C 8.835657 8.755346 9.266522 7.701302 7.555769 27 C 9.282088 8.957314 9.531594 8.457846 7.829530 28 H 5.539147 5.727474 5.449215 6.309042 6.614665 29 H 7.785136 7.522141 7.864633 7.579332 7.110329 30 H 3.890646 3.674381 4.081783 3.675810 3.273130 31 H 9.488474 9.613082 10.027884 8.215346 8.488854 32 H 9.096583 8.865922 9.492013 7.906102 7.443451 33 H 9.337053 9.172348 9.620485 8.576053 8.273967 34 H 7.293570 7.618807 7.856877 6.215277 6.894678 35 H 7.011543 7.265892 7.633738 5.635289 6.200691 36 H 7.464047 7.411882 7.440120 7.760701 7.688190 37 H 3.209464 3.475862 3.214858 4.026280 4.413694 38 H 10.319764 9.891193 10.529815 9.488489 8.657357 39 O 4.473990 5.210513 5.364810 2.644459 4.443329 40 H 5.304750 6.068928 6.232369 3.361883 5.182500 41 H 5.062234 4.519573 5.311091 4.179189 2.866247 21 22 23 24 25 21 H 0.000000 22 H 4.281991 0.000000 23 H 2.472445 2.473642 0.000000 24 H 9.719283 8.283487 9.700642 0.000000 25 H 9.331626 8.073315 9.241274 1.751213 0.000000 26 C 9.458370 9.321329 10.165512 2.916815 3.408476 27 C 9.932498 9.383226 10.344142 2.168882 2.209889 28 H 5.699037 6.018770 5.542069 7.399893 6.080776 29 H 8.303262 7.856361 8.435040 3.823277 2.272082 30 H 4.668709 4.342758 4.950356 5.055916 4.760926 31 H 10.029675 10.235660 10.923691 3.918047 4.285812 32 H 9.793509 9.406366 10.439844 2.801468 3.823314 33 H 9.898067 9.616559 10.369526 3.041686 2.428267 34 H 7.763916 8.298362 8.687059 4.077121 3.790387 35 H 7.591565 8.003344 8.593516 4.101491 4.500699 36 H 7.763551 7.670878 7.722016 6.130958 4.521039 37 H 3.625158 4.036538 3.633265 6.973299 6.168718 38 H 10.994892 10.266292 11.343411 2.404701 2.716785 39 O 5.045380 6.176121 6.407778 7.483667 7.971908 40 H 5.820305 7.023843 7.275187 7.317573 7.891890 41 H 5.988238 5.156844 6.360350 6.664298 7.424769 26 27 28 29 30 26 C 0.000000 27 C 1.528455 0.000000 28 H 7.630238 7.254316 0.000000 29 H 4.081967 3.215860 4.276309 0.000000 30 H 5.223075 5.462628 4.270923 4.287432 0.000000 31 H 1.091091 2.186931 8.205654 4.679580 6.031871 32 H 1.094134 2.157784 8.382933 4.913833 5.532709 33 H 2.146741 1.093491 6.761610 2.647609 5.602113 34 H 2.170016 2.792387 5.901611 3.216570 3.962525 35 H 2.202144 3.418686 6.952724 4.592833 3.868792 36 H 6.382662 5.652257 2.472013 2.455296 4.930591 37 H 7.156669 7.168844 2.486000 4.945083 2.446663 38 H 2.188108 1.090986 8.211420 4.042540 6.476299 39 O 6.651489 7.706006 7.987403 7.881177 4.213122 40 H 6.179637 7.363992 8.361898 7.854472 4.587706 41 H 6.834468 7.606682 8.357482 7.928661 4.201354 31 32 33 34 35 31 H 0.000000 32 H 1.761687 0.000000 33 H 2.467819 3.049967 0.000000 34 H 2.468718 3.064176 2.632209 0.000000 35 H 2.648656 2.467330 3.781642 1.768842 0.000000 36 H 6.876788 7.253974 4.964050 4.983347 6.419193 37 H 7.845723 7.678755 6.995558 5.479988 5.908650 38 H 2.594092 2.485394 1.761055 3.816422 4.303325 39 O 7.137408 6.533996 8.104757 5.806505 4.542277 40 H 6.561936 6.030926 7.780805 5.461899 4.069141 41 H 7.605117 6.460136 8.234570 6.530975 5.202426 36 37 38 39 40 36 H 0.000000 37 H 4.285963 0.000000 38 H 6.463263 8.205249 0.000000 39 O 8.824606 5.777214 8.595682 0.000000 40 H 8.976778 6.304289 8.213352 0.960074 0.000000 41 H 9.076129 6.099992 8.360523 2.595220 3.101707 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3902107 0.1892588 0.1416316 Leave Link 202 at Wed Feb 28 17:59:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1785.2098173270 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027850617 Hartrees. Nuclear repulsion after empirical dispersion term = 1785.2070322653 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.49% GePol: Cavity surface area = 387.833 Ang**2 GePol: Cavity volume = 487.538 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145261152 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1785.1925061501 Hartrees. Leave Link 301 at Wed Feb 28 17:59:39 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40900 LenP2D= 88189. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.93D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 17:59:41 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 17:59:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 -0.000066 0.000063 Rot= 1.000000 0.000007 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18305753719 Leave Link 401 at Wed Feb 28 17:59:49 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2719. Iteration 1 A*A^-1 deviation from orthogonality is 6.09D-15 for 2665 2149. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-13 for 2058 1206. E= -1403.71977816049 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71977816049 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=5.04D-04 OVMax= 6.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -1403.71979483047 Delta-E= -0.000016669987 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71979483047 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.50D-04 DE=-1.67D-05 OVMax= 1.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.08D+00 E= -1403.71979560352 Delta-E= -0.000000773043 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71979560352 IErMin= 3 ErrMin= 8.96D-06 ErrMax= 8.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.356D+00 0.692D+00 Coeff: -0.474D-01 0.356D+00 0.692D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=7.63D-05 DE=-7.73D-07 OVMax= 5.27D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.09D+00 8.82D-01 E= -1403.71979566523 Delta-E= -0.000000061716 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71979566523 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 8.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-02-0.101D+00 0.337D+00 0.761D+00 Coeff: 0.322D-02-0.101D+00 0.337D+00 0.761D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=4.63D-05 DE=-6.17D-08 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.09D+00 1.03D+00 8.16D-01 E= -1403.71979568813 Delta-E= -0.000000022896 Rises=F Damp=F DIIS: error= 9.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71979568813 IErMin= 5 ErrMin= 9.80D-07 ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.509D-01 0.980D-01 0.281D+00 0.669D+00 Coeff: 0.296D-02-0.509D-01 0.980D-01 0.281D+00 0.669D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=2.89D-06 DE=-2.29D-08 OVMax= 9.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.09D+00 1.04D+00 8.25D-01 9.72D-01 E= -1403.71979568903 Delta-E= -0.000000000901 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71979568903 IErMin= 6 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.811D-02-0.677D-02 0.126D-01 0.315D+00 0.687D+00 Coeff: 0.867D-03-0.811D-02-0.677D-02 0.126D-01 0.315D+00 0.687D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.06D-06 DE=-9.01D-10 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.09D+00 1.04D+00 8.34D-01 1.03D+00 CP: 8.62D-01 E= -1403.71979568921 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71979568921 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-04 0.379D-02-0.165D-01-0.338D-01 0.310D-01 0.266D+00 Coeff-Com: 0.749D+00 Coeff: -0.653D-04 0.379D-02-0.165D-01-0.338D-01 0.310D-01 0.266D+00 Coeff: 0.749D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=5.91D-07 DE=-1.80D-10 OVMax= 1.09D-06 Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1403.71979569 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398837851710D+03 PE=-6.871493482842D+03 EE= 2.283743329292D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 18:11:33 2018, MaxMem= 3087007744 cpu: 8387.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:11:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44937487D+02 Leave Link 801 at Wed Feb 28 18:11:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:11:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:11:34 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:11:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:11:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40900 LenP2D= 88189. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 18:11:54 2018, MaxMem= 3087007744 cpu: 237.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:11:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:15:45 2018, MaxMem= 3087007744 cpu: 2772.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17046990D+00-2.90653108D-01 2.06359349D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001331635 0.001081945 0.000101540 2 6 0.000547770 0.000372781 0.000029902 3 6 0.000462027 0.000035916 -0.000026503 4 6 0.000533108 0.000295952 0.000018976 5 6 0.000338133 -0.000428489 -0.000085431 6 6 0.000404286 -0.000185532 -0.000041350 7 6 0.000294861 -0.000566560 -0.000094090 8 8 -0.001575810 -0.000503402 -0.001202858 9 14 -0.002229246 0.000061666 -0.000620658 10 1 -0.000095318 -0.000045055 -0.000046893 11 6 0.000326516 0.000277572 0.000368292 12 6 0.000672842 -0.000125408 0.000317415 13 6 -0.000294638 -0.000034747 -0.000129402 14 6 -0.000096633 -0.000038355 0.000017737 15 6 -0.000199422 -0.000031429 -0.000207511 16 6 0.000208203 -0.000051600 0.000074033 17 6 0.000096245 -0.000040317 -0.000152173 18 6 0.000304367 -0.000048285 -0.000007451 19 1 -0.000017558 -0.000002007 0.000006927 20 1 -0.000032175 -0.000001344 -0.000026316 21 1 0.000030214 -0.000004701 0.000014925 22 1 0.000013273 -0.000002758 -0.000018849 23 1 0.000044880 -0.000004553 0.000002328 24 1 0.000090585 -0.000028670 0.000015703 25 1 0.000044102 -0.000006659 0.000033525 26 6 0.000477264 -0.000189129 0.000589748 27 6 0.000481093 -0.000373653 0.000727179 28 1 0.000014900 -0.000080685 -0.000013606 29 1 0.000039250 0.000005872 -0.000002041 30 1 0.000051649 0.000046759 0.000004961 31 1 0.000022236 -0.000023046 0.000066592 32 1 0.000067340 -0.000023800 0.000038776 33 1 0.000011062 -0.000022699 0.000076919 34 1 0.000005049 0.000038565 0.000046304 35 1 0.000031631 0.000027057 0.000019763 36 1 0.000020744 -0.000059420 -0.000011164 37 1 0.000032210 -0.000023530 -0.000002757 38 1 0.000053311 -0.000060979 0.000075705 39 8 -0.002202663 0.000658001 0.000082155 40 1 -0.000239585 0.000088913 -0.000034241 41 1 -0.000067739 0.000015810 -0.000006111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229246 RMS 0.000429363 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:15:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 300 Point Number: 52 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.987707 -0.134397 -1.233471 2 6 1.874480 -0.386145 0.578369 3 6 2.921533 -0.822237 1.388669 4 6 0.650951 -0.082309 1.176786 5 6 2.752103 -0.931020 2.762238 6 6 0.473575 -0.205057 2.547554 7 6 1.529553 -0.620930 3.345095 8 8 -0.946478 0.021544 -1.914811 9 14 -2.434243 0.600049 -1.589160 10 1 -0.118125 0.522256 -1.864291 11 6 1.851458 -1.854319 -1.939654 12 6 3.797898 -0.006648 -1.643329 13 6 -2.738548 1.052553 0.190224 14 6 -3.368639 0.161922 1.062993 15 6 -2.346245 2.298919 0.686094 16 6 -3.605212 0.507993 2.386875 17 6 -2.570591 2.646357 2.011205 18 6 -3.206136 1.750581 2.861464 19 1 -3.688954 -0.805901 0.695258 20 1 -1.862602 3.015453 0.028946 21 1 -4.104098 -0.189530 3.048077 22 1 -2.258832 3.615981 2.378359 23 1 -3.392956 2.022605 3.892896 24 1 3.891130 0.781433 -2.392329 25 1 4.390444 0.303853 -0.783183 26 6 3.004819 -1.943095 -2.939333 27 6 4.226567 -1.355458 -2.233507 28 1 1.404166 -0.702679 4.417284 29 1 3.881353 -1.072716 0.951244 30 1 -0.174466 0.263595 0.568256 31 1 3.174309 -2.969683 -3.267769 32 1 2.772686 -1.348433 -3.827939 33 1 4.528577 -2.032654 -1.429817 34 1 1.972510 -2.592706 -1.144531 35 1 0.872000 -1.994730 -2.393572 36 1 3.578228 -1.259117 3.380616 37 1 -0.486786 0.040236 2.984602 38 1 5.078506 -1.245577 -2.906096 39 8 -3.440790 -0.645777 -1.932658 40 1 -3.128551 -1.276092 -2.586073 41 1 -2.696160 1.791098 -2.424931 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.04609 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. Point Number 53 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:15:46 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.989885 -0.132602 -1.233306 2 6 0 1.876829 -0.384542 0.578497 3 6 0 2.923515 -0.822086 1.388539 4 6 0 0.653252 -0.081024 1.176876 5 6 0 2.753559 -0.932879 2.761866 6 6 0 0.475323 -0.205846 2.547396 7 6 0 1.530833 -0.623383 3.344687 8 8 0 -0.951538 0.019893 -1.918634 9 14 0 -2.438340 0.600172 -1.590301 10 1 0 -0.122970 0.519944 -1.866678 11 6 0 1.852845 -1.853129 -1.938093 12 6 0 3.800732 -0.007140 -1.642002 13 6 0 -2.739821 1.052403 0.189659 14 6 0 -3.369051 0.161750 1.063061 15 6 0 -2.347100 2.298775 0.685184 16 6 0 -3.604295 0.507766 2.387188 17 6 0 -2.570158 2.646178 2.010535 18 6 0 -3.204799 1.750364 2.861419 19 1 0 -3.689850 -0.806012 0.695596 20 1 0 -1.864242 3.015388 0.027553 21 1 0 -4.102528 -0.189785 3.048853 22 1 0 -2.258127 3.615833 2.377375 23 1 0 -3.390623 2.022370 3.893036 24 1 0 3.895664 0.780054 -2.391720 25 1 0 4.392646 0.303654 -0.781525 26 6 0 3.006906 -1.943934 -2.936758 27 6 0 4.228625 -1.357036 -2.230329 28 1 0 1.404942 -0.706852 4.416684 29 1 0 3.883361 -1.072415 0.951109 30 1 0 -0.171870 0.266041 0.568494 31 1 0 3.175533 -2.970958 -3.264280 32 1 0 2.776182 -1.349684 -3.826011 33 1 0 4.529139 -2.033796 -1.425716 34 1 0 1.972705 -2.590792 -1.142119 35 1 0 0.873630 -1.993327 -2.392623 36 1 0 3.579328 -1.262203 3.380066 37 1 0 -0.485115 0.039048 2.984489 38 1 0 5.081332 -1.248683 -2.902194 39 8 0 -3.447937 -0.643558 -1.932343 40 1 0 -3.140327 -1.272693 -2.589067 41 1 0 -2.699573 1.791941 -2.425263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832727 0.000000 3 C 2.867251 1.393974 0.000000 4 C 2.756488 1.395465 2.397513 0.000000 5 C 4.145485 2.415870 1.388231 2.765708 0.000000 6 C 4.073448 2.423369 2.777831 1.387648 2.401028 7 C 4.627052 2.797956 2.409472 2.400772 1.389433 8 O 3.024053 3.794587 5.163561 3.488225 6.045047 9 Si 4.502619 4.928898 6.296491 4.204668 6.946036 10 H 2.300245 3.285753 4.656023 3.197953 5.639905 11 C 1.864328 2.913855 3.643607 3.779208 4.873167 12 C 1.860629 2.962170 3.258500 4.225892 4.620348 13 C 5.079290 4.850718 6.084768 3.711092 6.382384 14 C 5.837648 5.296460 6.377324 4.031229 6.447519 15 C 5.329319 5.005312 6.165539 3.860999 6.385367 16 C 6.694244 5.840402 6.736328 4.465225 6.529789 17 C 6.248049 5.568814 6.526575 4.303834 6.458801 18 C 6.877287 5.965945 6.807577 4.590885 6.535421 19 H 6.036020 5.583840 6.649589 4.429421 6.767798 20 H 5.133605 5.085143 6.284990 4.152888 6.662534 21 H 7.446989 6.472503 7.247188 5.112100 6.902208 22 H 6.718138 6.028003 6.893644 4.856343 6.779056 23 H 7.737774 6.672739 7.364222 5.306102 6.911151 24 H 2.409742 3.775470 4.219275 4.897915 5.549594 25 H 2.483483 2.941532 2.852160 4.238676 4.095270 26 C 2.686449 4.008217 4.469195 5.092358 5.793163 27 C 2.739572 3.790276 3.884030 5.101034 5.222809 28 H 5.709143 3.880495 3.389544 3.384237 2.146690 29 H 3.039765 2.153644 1.084120 3.386360 2.138870 30 H 2.842284 2.149541 3.381997 1.082316 3.847911 31 H 3.686039 4.810729 5.131266 5.868346 6.375442 32 H 2.970129 4.597828 5.243243 5.580789 6.601087 33 H 3.177951 3.711018 3.459234 5.060564 4.679802 34 H 2.459942 2.799509 3.230572 3.663009 4.312714 35 H 2.460150 3.524507 4.457693 4.055464 5.588151 36 H 5.008547 3.393756 2.142423 3.848527 1.082831 37 H 4.893351 3.398088 3.861006 2.139570 3.388689 38 H 3.686173 4.809448 4.821675 6.132710 6.131870 39 O 5.506327 5.892753 7.187179 5.177204 7.783178 40 H 5.427427 5.999511 7.265988 5.476645 7.967801 41 H 5.207267 5.890934 7.279927 5.265437 8.004223 6 7 8 9 10 6 C 0.000000 7 C 1.387123 0.000000 8 O 4.693859 5.854785 0.000000 9 Si 5.124416 6.450235 1.629450 0.000000 10 H 4.513178 5.585748 0.969162 2.333187 0.000000 11 C 4.973000 5.433574 3.372411 4.955191 3.088757 12 C 5.352466 5.513552 4.760391 6.268773 3.965316 13 C 4.180822 5.567850 2.951090 1.861091 3.370452 14 C 4.137340 5.461787 3.841223 2.845833 4.387336 15 C 4.207973 5.536274 3.731054 2.841023 3.824003 16 C 4.144658 5.344702 5.080871 4.145891 5.496831 17 C 4.206806 5.411850 4.995565 4.143615 5.053948 18 C 4.179553 5.319251 5.560631 4.661353 5.776375 19 H 4.597611 5.857181 3.874877 2.961243 4.587597 20 H 4.711637 5.980850 3.686959 2.963159 3.584325 21 H 4.605261 5.657763 5.886308 4.991523 6.364200 22 H 4.701690 5.767396 5.752708 4.986897 5.670574 23 H 4.660604 5.614395 6.613211 5.744256 6.790372 24 H 6.088153 6.361479 4.929201 6.387037 4.061126 25 H 5.165920 5.106368 5.471182 6.885086 4.649206 26 C 6.285365 6.586289 4.534586 6.159231 4.124547 27 C 6.183783 6.236756 5.369095 6.977731 4.753070 28 H 2.146960 1.082587 6.798339 7.250035 6.581807 29 H 3.861840 3.386035 5.727549 7.015713 5.150361 30 H 2.134852 3.376021 2.618067 3.147845 2.448861 31 H 6.979438 7.203789 5.271496 6.860812 5.001980 32 H 6.871873 7.314185 4.405647 5.999298 3.967313 33 H 5.963258 5.808256 5.873536 7.450546 5.325237 34 H 4.641406 4.919082 3.996230 5.462641 3.820146 35 H 5.268541 5.935097 2.758434 4.282417 2.754334 36 H 3.382910 2.146084 7.088635 8.024047 6.664187 37 H 1.083265 2.152349 4.925295 5.005862 4.888377 38 H 7.211162 7.212527 6.242771 7.853967 5.593308 39 O 5.970898 7.255040 2.583092 1.638030 3.523274 40 H 6.371369 7.579629 2.628889 2.235608 3.583272 41 H 6.228841 7.551321 2.540168 1.478417 2.927264 11 12 13 14 15 11 C 0.000000 12 C 2.699927 0.000000 13 C 5.836269 6.874333 0.000000 14 C 6.350974 7.664964 1.397149 0.000000 15 C 6.462154 6.966267 1.397575 2.398759 0.000000 16 C 7.352705 8.445941 2.423444 1.388661 2.772196 17 C 7.443009 7.808288 2.425798 2.776386 1.388164 18 C 7.848582 8.511585 2.800296 2.405153 2.402582 19 H 6.225291 7.887419 2.147612 1.083747 3.382719 20 H 6.432959 6.634382 2.155510 3.388211 1.085893 21 H 7.943728 9.192333 3.402204 2.145911 3.855047 22 H 8.089060 8.123490 3.404307 3.859049 2.146175 23 H 8.747315 9.298986 3.883218 3.386905 3.384620 24 H 3.363412 1.091221 7.125122 8.068079 7.123620 25 H 3.527031 1.089667 7.237120 7.979133 7.180245 26 C 1.528867 2.461245 7.195651 7.815708 7.732039 27 C 2.444553 1.533441 7.760218 8.418896 8.068788 28 H 6.472848 6.552639 6.175904 5.898497 6.085697 29 H 3.616628 2.804614 6.997229 7.357526 7.089026 30 H 3.856596 4.554391 2.712242 3.236888 2.979472 31 H 2.181242 3.436113 7.944089 8.448155 8.594640 32 H 2.161074 2.760801 7.233389 7.996958 7.740165 33 H 2.730883 2.164415 8.060512 8.567137 8.397008 34 H 1.091829 3.204189 6.103639 6.401068 6.775517 35 H 1.088630 3.616116 5.385321 5.881024 6.186124 36 H 5.622523 5.181252 7.447668 7.461644 7.420614 37 H 5.768726 6.306745 3.731175 3.467567 3.722923 38 H 3.423152 2.183907 8.719231 9.440420 8.979719 39 O 5.437039 7.282344 2.807241 3.102771 4.089085 40 H 5.068771 7.118768 3.645243 3.930392 4.909716 41 H 5.852211 6.790004 2.717784 3.908213 3.171120 16 17 18 19 20 16 C 0.000000 17 C 2.405018 0.000000 18 C 1.388719 1.388976 0.000000 19 H 2.143552 3.860103 3.385428 0.000000 20 H 3.857957 2.137019 3.380558 4.287450 0.000000 21 H 1.082873 3.386584 2.145979 2.467358 4.940780 22 H 3.387085 1.082666 2.147199 4.942765 2.457100 23 H 2.146452 2.146185 1.082937 4.279358 4.272924 24 H 8.897274 8.041712 8.885581 8.341892 6.635218 25 H 8.604270 7.858986 8.548987 8.290958 6.867077 26 C 8.835339 8.754912 9.265634 7.702948 7.557123 27 C 9.281896 8.957349 9.530877 8.459723 7.831932 28 H 5.539549 5.730077 5.450364 6.309773 6.618693 29 H 7.786161 7.523180 7.865074 7.582202 7.113230 30 H 3.891995 3.673734 4.081591 3.679897 3.273477 31 H 9.487185 9.611912 10.026151 8.215905 8.489513 32 H 9.097497 8.866540 9.492320 7.908861 7.445626 33 H 9.335445 9.171150 9.618378 8.576666 8.275359 34 H 7.291091 7.615950 7.853694 6.215076 6.893443 35 H 7.010982 7.264467 7.632415 5.636680 6.200034 36 H 7.464787 7.413990 7.441031 7.762438 7.692177 37 H 3.210257 3.477516 3.215654 4.027838 4.416340 38 H 10.320019 9.891923 10.529648 9.490716 8.660642 39 O 4.473069 5.209525 5.363780 2.644046 4.442654 40 H 5.305508 6.069513 6.233043 3.362853 5.182927 41 H 5.062343 4.519157 5.310931 4.179686 2.865468 21 22 23 24 25 21 H 0.000000 22 H 4.281989 0.000000 23 H 2.472465 2.473642 0.000000 24 H 9.721702 8.285834 9.702138 0.000000 25 H 9.331841 8.073534 9.240388 1.751192 0.000000 26 C 9.457729 9.320493 10.163958 2.916688 3.408366 27 C 9.931785 9.382873 10.342578 2.168885 2.209938 28 H 5.698293 6.021832 5.542590 7.400605 6.080204 29 H 8.303854 7.856957 8.434660 3.821819 2.270453 30 H 4.670121 4.341155 4.949510 5.056867 4.760122 31 H 10.027998 10.234194 10.921305 3.917912 4.285850 32 H 9.794170 9.406520 10.439536 2.801109 3.823006 33 H 9.895848 9.615029 10.366496 3.041744 2.428433 34 H 7.761285 8.295117 8.683279 4.076994 3.789982 35 H 7.591085 8.001465 8.591809 4.101747 4.500581 36 H 7.763421 7.673103 7.722162 6.130612 4.520204 37 H 3.625215 4.038013 3.633318 6.974521 6.168098 38 H 10.994521 10.266694 11.342352 2.404614 2.716850 39 O 5.044473 6.175089 6.406676 7.494410 7.980998 40 H 5.821053 7.024351 7.275833 7.331977 7.905552 41 H 5.988444 5.156238 6.360154 6.672495 7.430776 26 27 28 29 30 26 C 0.000000 27 C 1.528428 0.000000 28 H 7.626912 7.251118 0.000000 29 H 4.079612 3.212750 4.276262 0.000000 30 H 5.222585 5.461881 4.270998 4.287512 0.000000 31 H 1.091092 2.186961 8.201120 4.677070 6.031038 32 H 1.094137 2.157741 8.380665 4.911578 5.532924 33 H 2.146746 1.093487 6.756850 2.643970 5.600500 34 H 2.169960 2.792048 5.896768 3.215226 3.960668 35 H 2.202133 3.418655 6.950106 4.592070 3.868594 36 H 6.379240 5.648638 2.472033 2.455258 4.930716 37 H 7.154551 7.166779 2.485934 4.945055 2.446770 38 H 2.188107 1.090987 8.208252 4.039077 6.475815 39 O 6.660693 7.715404 7.991532 7.889623 4.220684 40 H 6.193539 7.378161 8.370197 7.867983 4.598873 41 H 6.839758 7.612751 8.360816 7.933438 4.204787 31 32 33 34 35 31 H 0.000000 32 H 1.761690 0.000000 33 H 2.467962 3.049964 0.000000 34 H 2.468783 3.064180 2.631734 0.000000 35 H 2.648454 2.467505 3.781441 1.768811 0.000000 36 H 6.872425 7.251224 4.959137 4.979613 6.417109 37 H 7.842677 7.677730 6.992091 5.475932 5.906781 38 H 2.594109 2.485429 1.761052 3.816108 4.303361 39 O 7.145713 6.544024 8.113148 5.813737 4.550788 40 H 6.574961 6.044918 7.794445 5.474865 4.082861 41 H 7.609601 6.466513 8.239516 6.533375 5.205487 36 37 38 39 40 36 H 0.000000 37 H 4.285958 0.000000 38 H 6.459333 8.203451 0.000000 39 O 8.831018 5.780960 8.605534 0.000000 40 H 8.988016 6.311524 8.227655 0.960063 0.000000 41 H 9.080432 6.102612 8.367517 2.595125 3.100496 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3899724 0.1891145 0.1415266 Leave Link 202 at Wed Feb 28 18:15:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.7887346863 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027837830 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.7859509033 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 387.993 Ang**2 GePol: Cavity volume = 487.712 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145275111 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.7714233922 Hartrees. Leave Link 301 at Wed Feb 28 18:15:47 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40894 LenP2D= 88177. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.93D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 18:15:49 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:15:50 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 -0.000065 0.000062 Rot= 1.000000 0.000007 0.000003 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18316230820 Leave Link 401 at Wed Feb 28 18:15:59 2018, MaxMem= 3087007744 cpu: 92.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1935 1704. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-13 for 1786 1204. E= -1403.71991439143 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.71991439143 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.02D-04 OVMax= 6.10D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.71993139030 Delta-E= -0.000016998868 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.71993139030 IErMin= 2 ErrMin= 2.48D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.50D-04 DE=-1.70D-05 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.08D+00 E= -1403.71993218304 Delta-E= -0.000000792735 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.71993218304 IErMin= 3 ErrMin= 9.01D-06 ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.349D+00 0.698D+00 Coeff: -0.469D-01 0.349D+00 0.698D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=7.58D-05 DE=-7.93D-07 OVMax= 5.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.10D+00 8.85D-01 E= -1403.71993224383 Delta-E= -0.000000060797 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.71993224383 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-02-0.101D+00 0.343D+00 0.755D+00 Coeff: 0.331D-02-0.101D+00 0.343D+00 0.755D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=4.68D-05 DE=-6.08D-08 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.09D-01 E= -1403.71993226701 Delta-E= -0.000000023181 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.71993226701 IErMin= 5 ErrMin= 9.59D-07 ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.503D-01 0.980D-01 0.275D+00 0.675D+00 Coeff: 0.297D-02-0.503D-01 0.980D-01 0.275D+00 0.675D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=2.81D-06 DE=-2.32D-08 OVMax= 8.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 1.04D+00 8.19D-01 9.75D-01 E= -1403.71993226773 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.71993226773 IErMin= 6 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 8.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-03-0.791D-02-0.729D-02 0.114D-01 0.319D+00 0.684D+00 Coeff: 0.862D-03-0.791D-02-0.729D-02 0.114D-01 0.319D+00 0.684D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.03D-06 DE=-7.13D-10 OVMax= 4.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.09D+00 1.05D+00 8.28D-01 1.04D+00 CP: 8.58D-01 E= -1403.71993226807 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.71993226807 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-04 0.378D-02-0.167D-01-0.334D-01 0.325D-01 0.267D+00 Coeff-Com: 0.747D+00 Coeff: -0.673D-04 0.378D-02-0.167D-01-0.334D-01 0.325D-01 0.267D+00 Coeff: 0.747D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=5.73D-07 DE=-3.42D-10 OVMax= 1.11D-06 Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1403.71993227 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398835433569D+03 PE=-6.870647722713D+03 EE= 2.283320933484D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 18:27:44 2018, MaxMem= 3087007744 cpu: 8393.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:27:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44540285D+02 Leave Link 801 at Wed Feb 28 18:27:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:27:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:27:45 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:27:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:27:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40894 LenP2D= 88177. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 18:28:05 2018, MaxMem= 3087007744 cpu: 237.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:28:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:31:57 2018, MaxMem= 3087007744 cpu: 2778.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16774282D+00-2.91564235D-01 2.05723676D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001243177 0.001034073 0.000091454 2 6 0.000525443 0.000359075 0.000029896 3 6 0.000442994 0.000033289 -0.000030079 4 6 0.000515351 0.000291348 0.000025767 5 6 0.000328123 -0.000420324 -0.000087224 6 6 0.000395460 -0.000175094 -0.000033282 7 6 0.000288542 -0.000552630 -0.000091053 8 8 -0.001513390 -0.000498574 -0.001123566 9 14 -0.002134898 0.000061551 -0.000598414 10 1 -0.000091088 -0.000043871 -0.000044405 11 6 0.000308414 0.000265034 0.000345753 12 6 0.000622958 -0.000098742 0.000286958 13 6 -0.000286973 -0.000035030 -0.000129292 14 6 -0.000091476 -0.000039444 0.000014226 15 6 -0.000191266 -0.000033147 -0.000207786 16 6 0.000210518 -0.000052596 0.000068425 17 6 0.000101352 -0.000041830 -0.000153999 18 6 0.000306422 -0.000049748 -0.000012494 19 1 -0.000016830 -0.000002122 0.000006570 20 1 -0.000031170 -0.000001647 -0.000026223 21 1 0.000030324 -0.000004733 0.000014277 22 1 0.000013741 -0.000003009 -0.000018955 23 1 0.000044868 -0.000004705 0.000001858 24 1 0.000082989 -0.000027890 0.000011046 25 1 0.000040331 -0.000000820 0.000029339 26 6 0.000474561 -0.000194871 0.000584758 27 6 0.000460984 -0.000346759 0.000725141 28 1 0.000015025 -0.000078886 -0.000013397 29 1 0.000037648 0.000005692 -0.000002614 30 1 0.000049619 0.000045679 0.000005570 31 1 0.000023894 -0.000023760 0.000067626 32 1 0.000067216 -0.000026041 0.000037494 33 1 0.000009441 -0.000018528 0.000077809 34 1 0.000002277 0.000036984 0.000043907 35 1 0.000030945 0.000026278 0.000016505 36 1 0.000020269 -0.000058290 -0.000011602 37 1 0.000031928 -0.000022084 -0.000001853 38 1 0.000051871 -0.000058566 0.000076308 39 8 -0.002124863 0.000650189 0.000064356 40 1 -0.000231962 0.000089067 -0.000032590 41 1 -0.000062771 0.000015485 -0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134898 RMS 0.000411934 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:31:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 300 Point Number: 53 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.989885 -0.132602 -1.233306 2 6 1.876829 -0.384542 0.578497 3 6 2.923515 -0.822086 1.388539 4 6 0.653252 -0.081024 1.176876 5 6 2.753559 -0.932879 2.761866 6 6 0.475323 -0.205846 2.547396 7 6 1.530833 -0.623383 3.344687 8 8 -0.951538 0.019893 -1.918634 9 14 -2.438340 0.600172 -1.590301 10 1 -0.122970 0.519944 -1.866678 11 6 1.852845 -1.853129 -1.938093 12 6 3.800732 -0.007140 -1.642002 13 6 -2.739821 1.052403 0.189659 14 6 -3.369051 0.161750 1.063061 15 6 -2.347100 2.298775 0.685184 16 6 -3.604295 0.507766 2.387188 17 6 -2.570158 2.646178 2.010535 18 6 -3.204799 1.750364 2.861419 19 1 -3.689850 -0.806012 0.695596 20 1 -1.864242 3.015388 0.027553 21 1 -4.102528 -0.189785 3.048853 22 1 -2.258127 3.615833 2.377375 23 1 -3.390623 2.022370 3.893036 24 1 3.895664 0.780054 -2.391720 25 1 4.392646 0.303654 -0.781525 26 6 3.006906 -1.943934 -2.936758 27 6 4.228625 -1.357036 -2.230329 28 1 1.404942 -0.706852 4.416684 29 1 3.883361 -1.072415 0.951109 30 1 -0.171870 0.266041 0.568494 31 1 3.175533 -2.970958 -3.264280 32 1 2.776182 -1.349684 -3.826011 33 1 4.529139 -2.033796 -1.425716 34 1 1.972705 -2.590792 -1.142119 35 1 0.873630 -1.993327 -2.392623 36 1 3.579328 -1.262203 3.380066 37 1 -0.485115 0.039048 2.984489 38 1 5.081332 -1.248683 -2.902194 39 8 -3.447937 -0.643558 -1.932343 40 1 -3.140327 -1.272693 -2.589067 41 1 -2.699573 1.791941 -2.425263 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.16255 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. Point Number 54 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:31:58 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.991995 -0.130817 -1.233153 2 6 0 1.879165 -0.382938 0.578626 3 6 0 2.925494 -0.821943 1.388387 4 6 0 0.655559 -0.079712 1.176996 5 6 0 2.755027 -0.934773 2.761469 6 6 0 0.477097 -0.206621 2.547267 7 6 0 1.532139 -0.625867 3.344278 8 8 0 -0.956589 0.018193 -1.922341 9 14 0 -2.442418 0.600300 -1.591445 10 1 0 -0.127799 0.517582 -1.869013 11 6 0 1.854207 -1.851948 -1.936568 12 6 0 3.803456 -0.007533 -1.640756 13 6 0 -2.741111 1.052248 0.189071 14 6 0 -3.369455 0.161568 1.063115 15 6 0 -2.347953 2.298620 0.684238 16 6 0 -3.603333 0.507526 2.387491 17 6 0 -2.569685 2.645987 2.009834 18 6 0 -3.203401 1.750133 2.861353 19 1 0 -3.690746 -0.806134 0.695927 20 1 0 -1.865892 3.015308 0.026113 21 1 0 -4.100894 -0.190053 3.049631 22 1 0 -2.257369 3.615670 2.376354 23 1 0 -3.388200 2.022117 3.893161 24 1 0 3.899977 0.778660 -2.391323 25 1 0 4.394734 0.303753 -0.780017 26 6 0 3.009062 -1.944833 -2.934107 27 6 0 4.230673 -1.358556 -2.227036 28 1 0 1.405756 -0.711085 4.416080 29 1 0 3.885361 -1.072114 0.950935 30 1 0 -0.169274 0.268523 0.568779 31 1 0 3.176891 -2.972316 -3.260597 32 1 0 2.779803 -1.351094 -3.824083 33 1 0 4.529645 -2.034774 -1.421398 34 1 0 1.972765 -2.588889 -1.139730 35 1 0 0.875278 -1.991910 -2.391810 36 1 0 3.580447 -1.265348 3.379472 37 1 0 -0.483405 0.037890 2.984422 38 1 0 5.084198 -1.251782 -2.898118 39 8 0 -3.455101 -0.641280 -1.932079 40 1 0 -3.152125 -1.269199 -2.592096 41 1 0 -2.702858 1.792802 -2.425611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832713 0.000000 3 C 2.867324 1.394002 0.000000 4 C 2.756355 1.395423 2.397540 0.000000 5 C 4.145548 2.415877 1.388216 2.765764 0.000000 6 C 4.073357 2.423310 2.777817 1.387658 2.401053 7 C 4.627031 2.797905 2.409438 2.400789 1.389440 8 O 3.031720 3.802268 5.170814 3.494925 6.051638 9 Si 4.508538 4.934779 6.302114 4.210005 6.951097 10 H 2.306136 3.290862 4.661285 3.201341 5.644589 11 C 1.864422 2.912871 3.641964 3.777812 4.870754 12 C 1.860841 2.961331 3.257267 4.225422 4.619368 13 C 5.081796 4.853705 6.087804 3.714121 6.385375 14 C 5.839819 5.298984 6.379614 4.033847 6.449469 15 C 5.330450 5.007038 6.167899 3.862687 6.388280 16 C 6.695090 5.841463 6.737304 4.466352 6.530607 17 C 6.247922 5.569111 6.527612 4.304097 6.460600 18 C 6.877142 5.966013 6.807977 4.590965 6.536173 19 H 6.039118 5.587197 6.652397 4.432774 6.769860 20 H 5.134894 5.087120 6.287898 4.154683 6.666199 21 H 7.447754 6.473343 7.247698 5.113000 6.902267 22 H 6.717276 6.027570 6.894240 4.855868 6.780779 23 H 7.736971 6.671998 7.363782 5.305395 6.911090 24 H 2.410166 3.775392 4.218739 4.898567 5.549597 25 H 2.483413 2.940330 2.850936 4.237733 4.094473 26 C 2.686694 4.006928 4.466746 5.091053 5.790021 27 C 2.739859 3.788557 3.881074 5.099444 5.219417 28 H 5.709135 3.880445 3.389515 3.384242 2.146696 29 H 3.039921 2.153695 1.084111 3.386383 2.138820 30 H 2.842097 2.149558 3.382079 1.082379 3.848031 31 H 3.686275 4.809221 5.128388 5.866558 6.371407 32 H 2.970292 4.596990 5.241285 5.580288 6.598745 33 H 3.178075 3.708599 3.455309 5.057912 4.675003 34 H 2.459921 2.797808 3.228183 3.660358 4.308989 35 H 2.460327 3.524212 4.456691 4.054769 5.586348 36 H 5.008657 3.393780 2.142426 3.848584 1.082832 37 H 4.893261 3.398042 3.860988 2.139593 3.388690 38 H 3.686514 4.807793 4.818598 6.131325 6.128332 39 O 5.515426 5.901252 7.195146 5.184518 7.789815 40 H 5.441011 6.012721 7.278855 5.488113 7.979157 41 H 5.211900 5.895270 7.284354 5.269160 8.008369 6 7 8 9 10 6 C 0.000000 7 C 1.387123 0.000000 8 O 4.699297 5.860534 0.000000 9 Si 5.128705 6.454607 1.629733 0.000000 10 H 4.515960 5.589389 0.969086 2.332670 0.000000 11 C 4.970746 5.430869 3.376122 4.959195 3.089917 12 C 5.351993 5.512874 4.768436 6.275574 3.972733 13 C 4.183622 5.570643 2.951584 1.861105 3.369121 14 C 4.139352 5.463459 3.841280 2.845799 4.385483 15 C 4.210464 5.539274 3.732358 2.841118 3.823646 16 C 4.145532 5.345380 5.081275 4.145873 5.495204 17 C 4.208216 5.413939 4.996937 4.143699 5.053550 18 C 4.180143 5.320144 5.561611 4.661397 5.775368 19 H 4.599760 5.858736 3.874334 2.961157 4.585383 20 H 4.714513 5.984563 3.688632 2.963299 3.584843 21 H 4.605501 5.657544 5.886470 4.991471 6.362334 22 H 4.702810 5.769566 5.754359 4.986996 5.670657 23 H 4.660388 5.614520 6.614266 5.744299 6.789440 24 H 6.089052 6.362112 4.938064 6.395122 4.069882 25 H 5.165189 5.105727 5.479334 6.891516 4.656709 26 C 6.283127 6.583243 4.539111 6.164339 4.127688 27 C 6.181445 6.233655 5.375497 6.983641 4.758609 28 H 2.146941 1.082587 6.803536 7.253863 6.585120 29 H 3.861816 3.385983 5.734890 7.021499 5.156035 30 H 2.134940 3.376112 2.624540 3.153384 2.450833 31 H 6.976334 7.199681 5.274441 6.864859 5.003686 32 H 6.870689 7.312183 4.410464 6.005348 3.970944 33 H 5.959497 5.803597 5.879148 7.455347 5.329791 34 H 4.637475 4.914665 3.998809 5.465236 3.820260 35 H 5.266904 5.932979 2.759828 4.285701 2.752640 36 H 3.382935 2.146098 7.095167 8.029044 6.669072 37 H 1.083261 2.152321 4.929566 5.009251 4.890030 38 H 7.209019 7.209465 6.249486 7.860505 5.599519 39 O 5.976257 7.260354 2.584098 1.638010 3.523901 40 H 6.380703 7.589252 2.631792 2.236071 3.586361 41 H 6.232119 7.554917 2.540073 1.478419 2.926929 11 12 13 14 15 11 C 0.000000 12 C 2.699805 0.000000 13 C 5.836920 6.877700 0.000000 14 C 6.351299 7.667475 1.397169 0.000000 15 C 6.461733 6.968771 1.397572 2.398751 0.000000 16 C 7.351826 8.447045 2.423469 1.388653 2.772196 17 C 7.441527 7.809282 2.425813 2.776373 1.388176 18 C 7.846938 8.512016 2.800330 2.405156 2.402594 19 H 6.226577 7.890559 2.147625 1.083744 3.382710 20 H 6.432840 6.637584 2.155497 3.388202 1.085888 21 H 7.942751 9.193029 3.402224 2.145899 3.855046 22 H 8.087101 8.123937 3.404313 3.859035 2.146178 23 H 8.745110 9.298582 3.883253 3.386909 3.384635 24 H 3.363343 1.091222 7.130030 8.072087 7.127831 25 H 3.526888 1.089669 7.240142 7.981227 7.182434 26 C 1.528856 2.461088 7.197306 7.816661 7.732847 27 C 2.444463 1.533462 7.762430 8.420085 8.070240 28 H 6.469839 6.552038 6.178467 5.899707 6.088949 29 H 3.615440 2.803017 7.000249 7.359818 7.091346 30 H 3.855858 4.554210 2.715281 3.239903 2.980146 31 H 2.181231 3.436046 7.944814 8.448098 8.594672 32 H 2.161086 2.760424 7.236155 7.999140 7.742044 33 H 2.730714 2.164527 8.061465 8.566944 8.397224 34 H 1.091829 3.204038 6.102804 6.399754 6.773714 35 H 1.088639 3.616084 5.385732 5.881474 6.185461 36 H 5.619990 5.180204 7.450637 7.463427 7.423751 37 H 5.766460 6.306466 3.733651 3.469295 3.725357 38 H 3.423101 2.183899 8.722083 9.442096 8.981953 39 O 5.445593 7.291992 2.806616 3.102110 4.088264 40 H 5.082585 7.132808 3.645948 3.931272 4.910233 41 H 5.855784 6.796272 2.717801 3.908515 3.170642 16 17 18 19 20 16 C 0.000000 17 C 2.405009 0.000000 18 C 1.388728 1.388969 0.000000 19 H 2.143532 3.860086 3.385421 0.000000 20 H 3.857950 2.137024 3.380560 4.287443 0.000000 21 H 1.082872 3.386577 2.145988 2.467326 4.940773 22 H 3.387079 1.082665 2.147191 4.942748 2.457096 23 H 2.146465 2.146183 1.082937 4.279351 4.272928 24 H 8.900013 8.044477 8.887763 8.346362 6.640168 25 H 8.604865 7.859545 8.548874 8.293687 6.870066 26 C 8.835000 8.754461 9.264708 7.704623 7.558510 27 C 9.281582 8.957249 9.530011 8.461547 7.834250 28 H 5.539960 5.732720 5.451522 6.310539 6.622801 29 H 7.787136 7.524172 7.865451 7.585063 7.116124 30 H 3.893276 3.673002 4.081298 3.683996 3.273809 31 H 9.485865 9.610718 10.024366 8.216500 8.490215 32 H 9.098491 8.867258 9.492702 7.911731 7.447950 33 H 9.333609 9.169698 9.616002 8.577148 8.276564 34 H 7.288479 7.612984 7.850380 6.214758 6.892133 35 H 7.010481 7.263079 7.631135 5.638152 6.199402 36 H 7.465507 7.416102 7.441919 7.764183 7.696209 37 H 3.211049 3.479160 3.216411 4.029470 4.419036 38 H 10.320175 9.892548 10.529354 9.492913 8.663886 39 O 4.472182 5.208527 5.362760 2.643695 4.441929 40 H 5.306282 6.070064 6.233707 3.363873 5.183282 41 H 5.062484 4.518720 5.310777 4.180238 2.864608 21 22 23 24 25 21 H 0.000000 22 H 4.281988 0.000000 23 H 2.472483 2.473640 0.000000 24 H 9.724007 8.288080 9.703527 0.000000 25 H 9.331974 8.073533 9.239341 1.751179 0.000000 26 C 9.457052 9.319629 10.162344 2.916463 3.408273 27 C 9.930943 9.382367 10.340841 2.168881 2.209989 28 H 5.697530 6.024930 5.543090 7.401433 6.079746 29 H 8.304386 7.857498 8.434196 3.820506 2.269067 30 H 4.671461 4.339454 4.948544 5.057790 4.759271 31 H 10.026271 10.232690 10.918838 3.917692 4.285913 32 H 9.794894 9.406767 10.439285 2.800614 3.822676 33 H 9.893397 9.613220 10.363165 3.041816 2.428638 34 H 7.758510 8.291769 8.679361 4.076888 3.789816 35 H 7.590668 7.999613 8.590140 4.101812 4.500502 36 H 7.763250 7.675329 7.722263 6.130427 4.519567 37 H 3.625250 4.039456 3.633290 6.975773 6.167489 38 H 10.994039 10.266973 11.341138 2.404561 2.716873 39 O 5.043618 6.174040 6.405589 7.504952 7.990009 40 H 5.821839 7.024815 7.276473 7.346167 7.919146 41 H 5.988697 5.155596 6.359965 6.680350 7.436468 26 27 28 29 30 26 C 0.000000 27 C 1.528399 0.000000 28 H 7.623514 7.247784 0.000000 29 H 4.077142 3.209484 4.276215 0.000000 30 H 5.222162 5.461090 4.271074 4.287589 0.000000 31 H 1.091093 2.186990 8.196429 4.674366 6.030255 32 H 1.094140 2.157693 8.378419 4.909265 5.533304 33 H 2.146753 1.093484 6.751814 2.640035 5.598734 34 H 2.169910 2.791792 5.891915 3.213956 3.958805 35 H 2.202121 3.418621 6.947610 4.591358 3.868557 36 H 6.375692 5.644857 2.472053 2.455219 4.930837 37 H 7.152447 7.164628 2.485867 4.945028 2.446876 38 H 2.188105 1.090988 8.204924 4.035430 6.475312 39 O 6.669986 7.724805 7.995744 7.898087 4.228320 40 H 6.207550 7.392358 8.378562 7.881505 4.610111 41 H 6.845035 7.618684 8.364143 7.938100 4.208188 31 32 33 34 35 31 H 0.000000 32 H 1.761691 0.000000 33 H 2.468113 3.049960 0.000000 34 H 2.468808 3.064180 2.631353 0.000000 35 H 2.648285 2.467644 3.781262 1.768775 0.000000 36 H 6.867831 7.248419 4.953923 4.975901 6.415101 37 H 7.839603 7.676819 6.988409 5.471871 5.905080 38 H 2.594118 2.485459 1.761052 3.815862 4.303388 39 O 7.154160 6.554201 8.121502 5.820887 4.559357 40 H 6.588167 6.059065 7.808087 5.487754 4.096632 41 H 7.614132 6.472973 8.244264 6.535607 5.208478 36 37 38 39 40 36 H 0.000000 37 H 4.285952 0.000000 38 H 6.455198 8.201569 0.000000 39 O 8.837475 5.784828 8.615426 0.000000 40 H 8.999287 6.318869 8.242024 0.960052 0.000000 41 H 9.084667 6.105256 8.374425 2.595033 3.099259 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3897366 0.1889724 0.1414234 Leave Link 202 at Wed Feb 28 18:31:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.3746083179 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027825114 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.3718258065 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3462 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 388.149 Ang**2 GePol: Cavity volume = 487.882 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145289835 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.3572968230 Hartrees. Leave Link 301 at Wed Feb 28 18:31:59 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40886 LenP2D= 88149. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.94D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 18:32:01 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:32:02 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000028 -0.000064 0.000062 Rot= 1.000000 0.000008 0.000003 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18326407841 Leave Link 401 at Wed Feb 28 18:32:10 2018, MaxMem= 3087007744 cpu: 88.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 2258 92. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 1038. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-13 for 2086 1202. E= -1403.72004550519 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72004550519 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=4.95D-04 OVMax= 6.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72006278317 Delta-E= -0.000017277978 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72006278317 IErMin= 2 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.53D-04 DE=-1.73D-05 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.08D+00 E= -1403.72006359102 Delta-E= -0.000000807845 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72006359102 IErMin= 3 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.351D+00 0.696D+00 Coeff: -0.474D-01 0.351D+00 0.696D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=7.69D-05 DE=-8.08D-07 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.10D+00 8.81D-01 E= -1403.72006365343 Delta-E= -0.000000062413 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72006365343 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02-0.101D+00 0.339D+00 0.758D+00 Coeff: 0.335D-02-0.101D+00 0.339D+00 0.758D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=4.68D-05 DE=-6.24D-08 OVMax= 2.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.10D+00 1.03D+00 8.12D-01 E= -1403.72006367658 Delta-E= -0.000000023154 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72006367658 IErMin= 5 ErrMin= 9.53D-07 ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.503D-01 0.970D-01 0.275D+00 0.675D+00 Coeff: 0.298D-02-0.503D-01 0.970D-01 0.275D+00 0.675D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=2.78D-06 DE=-2.32D-08 OVMax= 9.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.22D-01 9.75D-01 E= -1403.72006367743 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72006367743 IErMin= 6 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 8.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-03-0.787D-02-0.743D-02 0.108D-01 0.320D+00 0.684D+00 Coeff: 0.865D-03-0.787D-02-0.743D-02 0.108D-01 0.320D+00 0.684D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.02D-06 DE=-8.44D-10 OVMax= 4.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.31D-01 1.04D+00 CP: 8.53D-01 E= -1403.72006367778 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72006367778 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04 0.377D-02-0.165D-01-0.335D-01 0.332D-01 0.266D+00 Coeff-Com: 0.747D+00 Coeff: -0.679D-04 0.377D-02-0.165D-01-0.335D-01 0.332D-01 0.266D+00 Coeff: 0.747D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.58D-09 MaxDP=5.54D-07 DE=-3.48D-10 OVMax= 1.12D-06 Error on total polarization charges = 0.00984 SCF Done: E(RM062X) = -1403.72006368 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398833115275D+03 PE=-6.869816042890D+03 EE= 2.282905567113D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 18:43:58 2018, MaxMem= 3087007744 cpu: 8431.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:43:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44342961D+02 Leave Link 801 at Wed Feb 28 18:43:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:43:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:43:59 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:43:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:44:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40886 LenP2D= 88149. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 18:44:19 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:44:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:48:11 2018, MaxMem= 3087007744 cpu: 2777.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16506641D+00-2.92468588D-01 2.05031380D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001157168 0.000989314 0.000081557 2 6 0.000502085 0.000345487 0.000028413 3 6 0.000425187 0.000029968 -0.000034081 4 6 0.000496484 0.000285309 0.000031212 5 6 0.000318807 -0.000411719 -0.000089601 6 6 0.000386306 -0.000165405 -0.000025836 7 6 0.000283394 -0.000538013 -0.000087653 8 8 -0.001453537 -0.000494352 -0.001047551 9 14 -0.002043710 0.000062052 -0.000576855 10 1 -0.000087399 -0.000043227 -0.000041627 11 6 0.000291423 0.000252623 0.000325265 12 6 0.000575978 -0.000073642 0.000258863 13 6 -0.000279637 -0.000034758 -0.000129156 14 6 -0.000086441 -0.000040183 0.000010602 15 6 -0.000183234 -0.000033864 -0.000207316 16 6 0.000212434 -0.000053536 0.000063719 17 6 0.000106243 -0.000042812 -0.000154746 18 6 0.000308141 -0.000050957 -0.000016176 19 1 -0.000016174 -0.000002231 0.000006191 20 1 -0.000030177 -0.000001830 -0.000026029 21 1 0.000030356 -0.000004777 0.000013777 22 1 0.000014177 -0.000003163 -0.000018865 23 1 0.000044836 -0.000004861 0.000001462 24 1 0.000075859 -0.000027170 0.000006943 25 1 0.000036763 0.000004542 0.000025467 26 6 0.000471281 -0.000200204 0.000579505 27 6 0.000441806 -0.000321009 0.000722512 28 1 0.000015200 -0.000076860 -0.000013133 29 1 0.000036049 0.000005460 -0.000003303 30 1 0.000047629 0.000044484 0.000006294 31 1 0.000025325 -0.000024246 0.000068640 32 1 0.000067002 -0.000028163 0.000036377 33 1 0.000007968 -0.000014568 0.000078483 34 1 -0.000000261 0.000035608 0.000041623 35 1 0.000030240 0.000025461 0.000013490 36 1 0.000019785 -0.000057060 -0.000012105 37 1 0.000031446 -0.000020709 -0.000000889 38 1 0.000050378 -0.000056151 0.000076789 39 8 -0.002048087 0.000642441 0.000044993 40 1 -0.000223025 0.000087532 -0.000031041 41 1 -0.000058068 0.000015187 -0.000006214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048087 RMS 0.000395158 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:48:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 300 Point Number: 54 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.991995 -0.130817 -1.233153 2 6 1.879165 -0.382938 0.578626 3 6 2.925494 -0.821943 1.388387 4 6 0.655559 -0.079712 1.176996 5 6 2.755027 -0.934773 2.761469 6 6 0.477097 -0.206621 2.547267 7 6 1.532139 -0.625867 3.344278 8 8 -0.956589 0.018193 -1.922341 9 14 -2.442418 0.600300 -1.591445 10 1 -0.127799 0.517582 -1.869013 11 6 1.854207 -1.851948 -1.936568 12 6 3.803456 -0.007533 -1.640756 13 6 -2.741111 1.052248 0.189071 14 6 -3.369455 0.161568 1.063115 15 6 -2.347953 2.298620 0.684238 16 6 -3.603333 0.507526 2.387491 17 6 -2.569685 2.645987 2.009834 18 6 -3.203401 1.750133 2.861353 19 1 -3.690746 -0.806134 0.695927 20 1 -1.865892 3.015308 0.026113 21 1 -4.100894 -0.190053 3.049631 22 1 -2.257369 3.615670 2.376354 23 1 -3.388200 2.022117 3.893161 24 1 3.899977 0.778660 -2.391323 25 1 4.394734 0.303753 -0.780017 26 6 3.009062 -1.944833 -2.934107 27 6 4.230673 -1.358556 -2.227036 28 1 1.405756 -0.711085 4.416080 29 1 3.885361 -1.072114 0.950935 30 1 -0.169274 0.268523 0.568779 31 1 3.176891 -2.972316 -3.260597 32 1 2.779803 -1.351094 -3.824083 33 1 4.529645 -2.034774 -1.421398 34 1 1.972765 -2.588889 -1.139730 35 1 0.875278 -1.991910 -2.391810 36 1 3.580447 -1.265348 3.379472 37 1 -0.483405 0.037890 2.984422 38 1 5.084198 -1.251782 -2.898118 39 8 -3.455101 -0.641280 -1.932079 40 1 -3.152125 -1.269199 -2.592096 41 1 -2.702858 1.792802 -2.425611 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.27900 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. Point Number 55 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:48:13 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.994034 -0.129043 -1.233011 2 6 0 1.881482 -0.381334 0.578751 3 6 0 2.927466 -0.821810 1.388209 4 6 0 0.657866 -0.078380 1.177146 5 6 0 2.756511 -0.936700 2.761045 6 6 0 0.478898 -0.207381 2.547166 7 6 0 1.533474 -0.628379 3.343868 8 8 0 -0.961632 0.016439 -1.925931 9 14 0 -2.446475 0.600434 -1.592590 10 1 0 -0.132610 0.515162 -1.871282 11 6 0 1.855544 -1.850778 -1.935076 12 6 0 3.806071 -0.007826 -1.639587 13 6 0 -2.742416 1.052089 0.188461 14 6 0 -3.369853 0.161376 1.063155 15 6 0 -2.348801 2.298458 0.683259 16 6 0 -3.602323 0.507272 2.387785 17 6 0 -2.569170 2.645784 2.009104 18 6 0 -3.201939 1.749888 2.861270 19 1 0 -3.691643 -0.806264 0.696250 20 1 0 -1.867550 3.015217 0.024627 21 1 0 -4.099193 -0.190335 3.050414 22 1 0 -2.256557 3.615493 2.375301 23 1 0 -3.385684 2.021846 3.893273 24 1 0 3.904070 0.777252 -2.391132 25 1 0 4.396708 0.304147 -0.778654 26 6 0 3.011287 -1.945791 -2.931374 27 6 0 4.232712 -1.360018 -2.223628 28 1 0 1.406615 -0.715369 4.415472 29 1 0 3.887349 -1.071816 0.950715 30 1 0 -0.166687 0.271032 0.569115 31 1 0 3.178382 -2.973760 -3.256715 32 1 0 2.783549 -1.352667 -3.822152 33 1 0 4.530099 -2.035587 -1.416864 34 1 0 1.972692 -2.586993 -1.137359 35 1 0 0.876945 -1.990484 -2.391129 36 1 0 3.581587 -1.268546 3.378826 37 1 0 -0.481654 0.036761 2.984406 38 1 0 5.087103 -1.254868 -2.893867 39 8 0 -3.462276 -0.638941 -1.931879 40 1 0 -3.163882 -1.265650 -2.595111 41 1 0 -2.706014 1.793685 -2.425972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832704 0.000000 3 C 2.867407 1.394032 0.000000 4 C 2.756224 1.395383 2.397566 0.000000 5 C 4.145620 2.415887 1.388201 2.765819 0.000000 6 C 4.073269 2.423254 2.777804 1.387669 2.401077 7 C 4.627016 2.797859 2.409405 2.400807 1.389447 8 O 3.039286 3.809850 5.177961 3.501550 6.058119 9 Si 4.514372 4.940628 6.307709 4.215349 6.956147 10 H 2.311926 3.295897 4.666459 3.204693 5.649192 11 C 1.864523 2.911918 3.640332 3.776474 4.868350 12 C 1.861042 2.960503 3.256081 4.224944 4.618435 13 C 5.084252 4.856693 6.090851 3.717174 6.388401 14 C 5.841917 5.301481 6.381892 4.036458 6.451428 15 C 5.331516 5.008743 6.170253 3.864367 6.391217 16 C 6.695840 5.842460 6.738232 4.467421 6.531397 17 C 6.247704 5.569350 6.528609 4.304299 6.462390 18 C 6.876893 5.966001 6.808315 4.590962 6.536890 19 H 6.042151 5.590536 6.655197 4.436136 6.771933 20 H 5.136132 5.089092 6.290812 4.156486 6.669900 21 H 7.448416 6.474108 7.248147 5.113832 6.902280 22 H 6.716322 6.027071 6.894788 4.855320 6.782485 23 H 7.736050 6.671159 7.363260 5.304582 6.910969 24 H 2.410572 3.775367 4.218314 4.899241 5.549725 25 H 2.483332 2.939183 2.849867 4.236793 4.093826 26 C 2.686972 4.005617 4.464208 5.089770 5.786779 27 C 2.740128 3.786745 3.877976 5.097782 5.215873 28 H 5.709133 3.880399 3.389489 3.384248 2.146703 29 H 3.040087 2.153747 1.084103 3.386406 2.138772 30 H 2.841906 2.149574 3.382160 1.082441 3.848150 31 H 3.686526 4.807642 5.125345 5.864755 6.367183 32 H 2.970562 4.596212 5.239311 5.579903 6.596381 33 H 3.178103 3.705969 3.451104 5.055070 4.669913 34 H 2.459904 2.796120 3.225827 3.657710 4.305275 35 H 2.460505 3.524010 4.455764 4.054223 5.584632 36 H 5.008776 3.393806 2.142429 3.848641 1.082833 37 H 4.893172 3.397998 3.860970 2.139615 3.388691 38 H 3.686869 4.806053 4.815365 6.129878 6.124615 39 O 5.524466 5.909769 7.203140 5.191901 7.796505 40 H 5.454473 6.025870 7.291663 5.499571 7.990472 41 H 5.216367 5.899508 7.288683 5.272834 8.012448 6 7 8 9 10 6 C 0.000000 7 C 1.387121 0.000000 8 O 4.704660 5.866186 0.000000 9 Si 5.133026 6.458994 1.630008 0.000000 10 H 4.518705 5.592970 0.969014 2.332147 0.000000 11 C 4.968541 5.428190 3.379803 4.963175 3.091035 12 C 5.351524 5.512223 4.776355 6.282238 3.980001 13 C 4.186481 5.573492 2.952020 1.861107 3.367777 14 C 4.141395 5.465161 3.841246 2.845766 4.383586 15 C 4.212987 5.542317 3.733593 2.841182 3.823261 16 C 4.146384 5.346047 5.081566 4.145847 5.493507 17 C 4.209606 5.416035 4.998213 4.143756 5.053095 18 C 4.180685 5.321015 5.562474 4.661420 5.774285 19 H 4.601952 5.860322 3.873711 2.961087 4.583132 20 H 4.717432 5.988333 3.690262 2.963397 3.585354 21 H 4.605699 5.657291 5.886515 4.991421 6.360393 22 H 4.703894 5.771734 5.755920 4.987064 5.670685 23 H 4.660091 5.614593 6.615196 5.744321 6.788422 24 H 6.090000 6.362842 4.946747 6.402996 4.078447 25 H 5.164492 5.105184 5.487333 6.897784 4.664020 26 C 6.280881 6.580135 4.543716 6.169504 4.130881 27 C 6.179011 6.230425 5.381865 6.989501 4.764083 28 H 2.146923 1.082587 6.808636 7.257717 6.588375 29 H 3.861793 3.385933 5.742126 7.027244 5.161612 30 H 2.135028 3.376203 2.630971 3.158941 2.452814 31 H 6.973170 7.195431 5.277499 6.869002 5.005464 32 H 6.869593 7.310207 4.415483 6.011548 3.974753 33 H 5.955510 5.798669 5.884647 7.460031 5.334198 34 H 4.633541 4.910242 4.001245 5.467721 3.820249 35 H 5.265420 5.930982 2.761253 4.289014 2.750946 36 H 3.382959 2.146113 7.101583 8.034028 6.673868 37 H 1.083256 2.152293 4.933782 5.012699 4.891667 38 H 7.206776 7.206254 6.256222 7.867037 5.605719 39 O 5.981717 7.265751 2.585107 1.637993 3.524528 40 H 6.390053 7.598864 2.634664 2.236513 3.589404 41 H 6.235385 7.558486 2.539983 1.478422 2.926553 11 12 13 14 15 11 C 0.000000 12 C 2.699693 0.000000 13 C 5.837576 6.880978 0.000000 14 C 6.351608 7.669897 1.397188 0.000000 15 C 6.461297 6.971155 1.397566 2.398746 0.000000 16 C 7.350908 8.448038 2.423487 1.388643 2.772196 17 C 7.440008 7.810140 2.425823 2.776363 1.388187 18 C 7.845245 8.512313 2.800355 2.405157 2.402604 19 H 6.227854 7.893627 2.147640 1.083742 3.382705 20 H 6.432711 6.640660 2.155482 3.388194 1.085883 21 H 7.941730 9.193618 3.402239 2.145888 3.855046 22 H 8.085100 8.124236 3.404315 3.859025 2.146182 23 H 8.742845 9.298034 3.883278 3.386911 3.384646 24 H 3.363182 1.091225 7.134818 8.075974 7.131925 25 H 3.526830 1.089672 7.243054 7.983239 7.184452 26 C 1.528849 2.460916 7.199012 7.817632 7.733678 27 C 2.444389 1.533477 7.764590 8.421198 8.071602 28 H 6.466850 6.551468 6.181099 5.900962 6.092267 29 H 3.614250 2.801490 7.003270 7.362091 7.093649 30 H 3.855187 4.554001 2.718332 3.242896 2.980790 31 H 2.181219 3.435966 7.945600 8.448061 8.594732 32 H 2.161103 2.760025 7.239072 8.001432 7.744060 33 H 2.730557 2.164633 8.062276 8.566585 8.397245 34 H 1.091828 3.204000 6.101882 6.398326 6.771823 35 H 1.088649 3.616010 5.386215 5.881995 6.184846 36 H 5.617453 5.179216 7.453643 7.465221 7.426918 37 H 5.764252 6.306178 3.736208 3.471084 3.727840 38 H 3.423063 2.183890 8.724917 9.443721 8.984132 39 O 5.454151 7.301548 2.805998 3.101496 4.087430 40 H 5.096337 7.146704 3.646618 3.932141 4.910695 41 H 5.859258 6.802286 2.717821 3.908852 3.170128 16 17 18 19 20 16 C 0.000000 17 C 2.405003 0.000000 18 C 1.388737 1.388961 0.000000 19 H 2.143513 3.860073 3.385415 0.000000 20 H 3.857945 2.137031 3.380561 4.287436 0.000000 21 H 1.082872 3.386571 2.145997 2.467297 4.940767 22 H 3.387076 1.082665 2.147184 4.942734 2.457096 23 H 2.146477 2.146179 1.082938 4.279343 4.272931 24 H 8.902634 8.047132 8.889832 8.350707 6.644997 25 H 8.605353 7.859918 8.548605 8.296371 6.872852 26 C 8.834637 8.753993 9.263744 7.706325 7.559934 27 C 9.281147 8.957013 9.528995 8.463317 7.836487 28 H 5.540382 5.735401 5.452688 6.311347 6.626986 29 H 7.788060 7.525117 7.865764 7.587911 7.119013 30 H 3.894479 3.672185 4.080900 3.688095 3.274134 31 H 9.484510 9.609499 10.022529 8.217129 8.490965 32 H 9.099564 8.868076 9.493158 7.914709 7.450426 33 H 9.331547 9.167994 9.613358 8.577500 8.277586 34 H 7.285734 7.609908 7.846934 6.214322 6.890750 35 H 7.010039 7.261731 7.629900 5.639705 6.198804 36 H 7.466208 7.418217 7.442785 7.765938 7.700284 37 H 3.211840 3.480796 3.217129 4.031176 4.421787 38 H 10.320228 9.893065 10.528930 9.495081 8.667089 39 O 4.471343 5.207533 5.361768 2.643420 4.441164 40 H 5.307045 6.070567 6.234340 3.364910 5.183562 41 H 5.062655 4.518262 5.310629 4.180845 2.863669 21 22 23 24 25 21 H 0.000000 22 H 4.281987 0.000000 23 H 2.472499 2.473637 0.000000 24 H 9.726195 8.290224 9.704807 0.000000 25 H 9.332021 8.073312 9.238128 1.751173 0.000000 26 C 9.456339 9.318737 10.160669 2.916143 3.408198 27 C 9.929971 9.381709 10.338928 2.168867 2.210042 28 H 5.696751 6.028059 5.543570 7.402368 6.079392 29 H 8.304854 7.857982 8.433647 3.819329 2.267915 30 H 4.672720 4.337659 4.947456 5.058694 4.758377 31 H 10.024492 10.231149 10.916289 3.917391 4.285998 32 H 9.795679 9.407109 10.439088 2.799990 3.822328 33 H 9.890713 9.611135 10.359533 3.041903 2.428880 34 H 7.755592 8.288315 8.675301 4.076802 3.789883 35 H 7.590315 7.997791 8.588510 4.101689 4.500459 36 H 7.763039 7.677553 7.722318 6.130392 4.519118 37 H 3.625262 4.040868 3.633179 6.977056 6.166890 38 H 10.993441 10.267126 11.339763 2.404542 2.716854 39 O 5.042832 6.172987 6.404534 7.515289 7.998935 40 H 5.822633 7.025224 7.277084 7.360095 7.932609 41 H 5.988997 5.154921 6.359785 6.687867 7.441844 26 27 28 29 30 26 C 0.000000 27 C 1.528370 0.000000 28 H 7.620043 7.244311 0.000000 29 H 4.074547 3.206055 4.276170 0.000000 30 H 5.221805 5.460261 4.271151 4.287665 0.000000 31 H 1.091094 2.187017 8.191577 4.671455 6.029522 32 H 1.094142 2.157640 8.376189 4.906884 5.533852 33 H 2.146763 1.093481 6.746500 2.635795 5.596820 34 H 2.169864 2.791620 5.887049 3.212745 3.956931 35 H 2.202108 3.418584 6.945234 4.590687 3.868677 36 H 6.372011 5.640906 2.472072 2.455182 4.930957 37 H 7.150357 7.162392 2.485801 4.945000 2.446982 38 H 2.188102 1.090990 8.201431 4.031591 6.474791 39 O 6.679361 7.734204 8.000050 7.906562 4.236027 40 H 6.221606 7.406518 8.386925 7.894955 4.621351 41 H 6.850303 7.624481 8.367462 7.942641 4.211555 31 32 33 34 35 31 H 0.000000 32 H 1.761691 0.000000 33 H 2.468270 3.049955 0.000000 34 H 2.468795 3.064174 2.631064 0.000000 35 H 2.648147 2.467748 3.781105 1.768735 0.000000 36 H 6.862998 7.245552 4.948401 4.972200 6.413163 37 H 7.836497 7.676021 6.984516 5.467801 5.903549 38 H 2.594121 2.485485 1.761054 3.815682 4.303406 39 O 7.162744 6.564516 8.129816 5.827954 4.567977 40 H 6.601490 6.073313 7.821662 5.500489 4.110386 41 H 7.618713 6.479518 8.248815 6.537672 5.211405 36 37 38 39 40 36 H 0.000000 37 H 4.285944 0.000000 38 H 6.450848 8.199600 0.000000 39 O 8.843981 5.788829 8.625350 0.000000 40 H 9.010509 6.326265 8.256398 0.960041 0.000000 41 H 9.088832 6.107925 8.381246 2.594943 3.098028 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3895034 0.1888325 0.1413219 Leave Link 202 at Wed Feb 28 18:48:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.9676096545 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027812501 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.9648284045 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 388.301 Ang**2 GePol: Cavity volume = 488.049 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145304847 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.9502979197 Hartrees. Leave Link 301 at Wed Feb 28 18:48:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40874 LenP2D= 88129. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.94D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 18:48:16 2018, MaxMem= 3087007744 cpu: 31.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:48:17 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 -0.000063 0.000062 Rot= 1.000000 0.000009 0.000002 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18336205538 Leave Link 401 at Wed Feb 28 18:48:24 2018, MaxMem= 3087007744 cpu: 87.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1817 1242. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-13 for 1218 1204. E= -1403.72017170604 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72017170604 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.01D-04 OVMax= 6.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72018917867 Delta-E= -0.000017472629 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72018917867 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.55D-04 DE=-1.75D-05 OVMax= 1.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.08D+00 E= -1403.72018999721 Delta-E= -0.000000818540 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72018999721 IErMin= 3 ErrMin= 9.54D-06 ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.355D+00 0.693D+00 Coeff: -0.479D-01 0.355D+00 0.693D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=7.76D-05 DE=-8.19D-07 OVMax= 5.08D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.10D+00 8.76D-01 E= -1403.72019006159 Delta-E= -0.000000064375 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72019006159 IErMin= 4 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.101D+00 0.336D+00 0.761D+00 Coeff: 0.334D-02-0.101D+00 0.336D+00 0.761D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=4.66D-05 DE=-6.44D-08 OVMax= 2.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 1.03D+00 8.15D-01 E= -1403.72019008494 Delta-E= -0.000000023348 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72019008494 IErMin= 5 ErrMin= 9.50D-07 ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.504D-01 0.966D-01 0.277D+00 0.673D+00 Coeff: 0.299D-02-0.504D-01 0.966D-01 0.277D+00 0.673D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=2.76D-06 DE=-2.33D-08 OVMax= 9.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.26D-01 9.76D-01 E= -1403.72019008582 Delta-E= -0.000000000888 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72019008582 IErMin= 6 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 8.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-03-0.790D-02-0.743D-02 0.106D-01 0.319D+00 0.685D+00 Coeff: 0.870D-03-0.790D-02-0.743D-02 0.106D-01 0.319D+00 0.685D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.01D-06 DE=-8.88D-10 OVMax= 4.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.34D-01 1.04D+00 CP: 8.49D-01 E= -1403.72019008600 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72019008600 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-04 0.376D-02-0.164D-01-0.337D-01 0.333D-01 0.266D+00 Coeff-Com: 0.747D+00 Coeff: -0.667D-04 0.376D-02-0.164D-01-0.337D-01 0.333D-01 0.266D+00 Coeff: 0.747D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=5.36D-07 DE=-1.71D-10 OVMax= 1.14D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.72019009 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398830880395D+03 PE=-6.868998725331D+03 EE= 2.282497356931D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 19:00:12 2018, MaxMem= 3087007744 cpu: 8417.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:00:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44649683D+02 Leave Link 801 at Wed Feb 28 19:00:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:00:12 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:00:12 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:00:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:00:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40874 LenP2D= 88129. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 19:00:33 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:00:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:04:24 2018, MaxMem= 3087007744 cpu: 2771.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16249556D+00-2.93379962D-01 2.04342484D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001074004 0.000946873 0.000071639 2 6 0.000478567 0.000331757 0.000026471 3 6 0.000407611 0.000026467 -0.000038656 4 6 0.000477071 0.000277993 0.000036078 5 6 0.000310006 -0.000402599 -0.000092554 6 6 0.000377141 -0.000156642 -0.000018813 7 6 0.000278908 -0.000522678 -0.000084655 8 8 -0.001395986 -0.000490790 -0.000974787 9 14 -0.001956105 0.000062936 -0.000556058 10 1 -0.000083860 -0.000042725 -0.000038819 11 6 0.000275370 0.000240549 0.000306282 12 6 0.000531385 -0.000050157 0.000233144 13 6 -0.000272507 -0.000033790 -0.000128587 14 6 -0.000081569 -0.000040296 0.000007402 15 6 -0.000175616 -0.000033865 -0.000205993 16 6 0.000214093 -0.000054252 0.000059520 17 6 0.000110805 -0.000043522 -0.000154496 18 6 0.000309619 -0.000052071 -0.000018985 19 1 -0.000015534 -0.000002269 0.000005843 20 1 -0.000029206 -0.000001944 -0.000025758 21 1 0.000030376 -0.000004814 0.000013286 22 1 0.000014583 -0.000003298 -0.000018670 23 1 0.000044782 -0.000005032 0.000001132 24 1 0.000069166 -0.000026464 0.000003326 25 1 0.000033317 0.000009419 0.000021864 26 6 0.000467450 -0.000204939 0.000574348 27 6 0.000423303 -0.000296280 0.000719305 28 1 0.000015473 -0.000074674 -0.000012868 29 1 0.000034402 0.000005196 -0.000004139 30 1 0.000045653 0.000043148 0.000007060 31 1 0.000026608 -0.000024627 0.000069557 32 1 0.000066691 -0.000030149 0.000035392 33 1 0.000006612 -0.000010779 0.000079000 34 1 -0.000002551 0.000034351 0.000039471 35 1 0.000029594 0.000024588 0.000010771 36 1 0.000019370 -0.000055734 -0.000012664 37 1 0.000030963 -0.000019438 0.000000039 38 1 0.000048890 -0.000053762 0.000077120 39 8 -0.001972386 0.000635539 0.000024799 40 1 -0.000212884 0.000083876 -0.000030186 41 1 -0.000053608 0.000014899 -0.000006160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972386 RMS 0.000379040 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:04:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 300 Point Number: 55 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.994034 -0.129043 -1.233011 2 6 1.881482 -0.381334 0.578751 3 6 2.927466 -0.821810 1.388209 4 6 0.657866 -0.078380 1.177146 5 6 2.756511 -0.936700 2.761045 6 6 0.478898 -0.207381 2.547166 7 6 1.533474 -0.628379 3.343868 8 8 -0.961632 0.016439 -1.925931 9 14 -2.446475 0.600434 -1.592590 10 1 -0.132610 0.515162 -1.871282 11 6 1.855544 -1.850778 -1.935076 12 6 3.806071 -0.007826 -1.639587 13 6 -2.742416 1.052089 0.188461 14 6 -3.369853 0.161376 1.063155 15 6 -2.348801 2.298458 0.683259 16 6 -3.602323 0.507272 2.387785 17 6 -2.569170 2.645784 2.009104 18 6 -3.201939 1.749888 2.861270 19 1 -3.691643 -0.806264 0.696250 20 1 -1.867550 3.015217 0.024627 21 1 -4.099193 -0.190335 3.050414 22 1 -2.256557 3.615493 2.375301 23 1 -3.385684 2.021846 3.893273 24 1 3.904070 0.777252 -2.391132 25 1 4.396708 0.304147 -0.778654 26 6 3.011287 -1.945791 -2.931374 27 6 4.232712 -1.360018 -2.223628 28 1 1.406615 -0.715369 4.415472 29 1 3.887349 -1.071816 0.950715 30 1 -0.166687 0.271032 0.569115 31 1 3.178382 -2.973760 -3.256715 32 1 2.783549 -1.352667 -3.822152 33 1 4.530099 -2.035587 -1.416864 34 1 1.972692 -2.586993 -1.137359 35 1 0.876945 -1.990484 -2.391129 36 1 3.581587 -1.268546 3.378826 37 1 -0.481654 0.036761 2.984406 38 1 5.087103 -1.254868 -2.893867 39 8 -3.462276 -0.638941 -1.931879 40 1 -3.163882 -1.265650 -2.595111 41 1 -2.706014 1.793685 -2.425972 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.39545 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. Point Number 56 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:04:24 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.995998 -0.127276 -1.232883 2 6 0 1.883775 -0.379734 0.578871 3 6 0 2.929431 -0.821690 1.387999 4 6 0 0.660170 -0.077034 1.177325 5 6 0 2.758011 -0.938658 2.760587 6 6 0 0.480725 -0.208132 2.547095 7 6 0 1.534843 -0.630915 3.343456 8 8 0 -0.966669 0.014628 -1.929401 9 14 0 -2.450512 0.600577 -1.593738 10 1 0 -0.137404 0.512675 -1.873477 11 6 0 1.856858 -1.849619 -1.933614 12 6 0 3.808575 -0.008018 -1.638493 13 6 0 -2.743740 1.051931 0.187831 14 6 0 -3.370242 0.161177 1.063182 15 6 0 -2.349647 2.298290 0.682249 16 6 0 -3.601266 0.507006 2.388071 17 6 0 -2.568614 2.645570 2.008349 18 6 0 -3.200413 1.749627 2.861171 19 1 0 -3.692539 -0.806401 0.696564 20 1 0 -1.869220 3.015119 0.023100 21 1 0 -4.097425 -0.190630 3.051202 22 1 0 -2.255689 3.615301 2.374220 23 1 0 -3.383071 2.021555 3.893376 24 1 0 3.907947 0.775835 -2.391140 25 1 0 4.398564 0.304833 -0.777430 26 6 0 3.013582 -1.946810 -2.928558 27 6 0 4.234742 -1.361418 -2.220102 28 1 0 1.407528 -0.719692 4.414859 29 1 0 3.889321 -1.071521 0.950440 30 1 0 -0.164116 0.273560 0.569502 31 1 0 3.180007 -2.975288 -3.252631 32 1 0 2.787419 -1.354403 -3.820216 33 1 0 4.530500 -2.036231 -1.412112 34 1 0 1.972490 -2.585103 -1.135003 35 1 0 0.878633 -1.989054 -2.390577 36 1 0 3.582753 -1.271792 3.378124 37 1 0 -0.479861 0.035657 2.984443 38 1 0 5.090046 -1.257939 -2.889440 39 8 0 -3.469455 -0.636544 -1.931756 40 1 0 -3.175547 -1.262084 -2.598070 41 1 0 -2.709043 1.794590 -2.426344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832699 0.000000 3 C 2.867495 1.394062 0.000000 4 C 2.756096 1.395344 2.397591 0.000000 5 C 4.145698 2.415899 1.388188 2.765873 0.000000 6 C 4.073184 2.423201 2.777791 1.387681 2.401100 7 C 4.627008 2.797816 2.409375 2.400826 1.389454 8 O 3.046747 3.817327 5.184994 3.508098 6.064486 9 Si 4.520115 4.946442 6.313271 4.220698 6.961186 10 H 2.317607 3.300844 4.671534 3.208001 5.653702 11 C 1.864631 2.910991 3.638704 3.775190 4.865949 12 C 1.861230 2.959684 3.254935 4.224458 4.617540 13 C 5.086656 4.859678 6.093909 3.720250 6.391461 14 C 5.843941 5.303945 6.384154 4.039058 6.453395 15 C 5.332517 5.010426 6.172603 3.866040 6.394177 16 C 6.696491 5.843389 6.739109 4.468428 6.532161 17 C 6.247395 5.569528 6.529566 4.304442 6.464170 18 C 6.876535 5.965907 6.808591 4.590875 6.537570 19 H 6.045116 5.593851 6.657988 4.439502 6.774015 20 H 5.137319 5.091059 6.293735 4.158299 6.673639 21 H 7.448974 6.474792 7.248531 5.114590 6.902247 22 H 6.715276 6.026504 6.895288 4.854702 6.784174 23 H 7.735011 6.670217 7.362652 5.303660 6.910786 24 H 2.410958 3.775391 4.217993 4.899937 5.549967 25 H 2.483240 2.938086 2.848945 4.235857 4.093318 26 C 2.687283 4.004278 4.461573 5.088505 5.783429 27 C 2.740380 3.784838 3.874730 5.096049 5.212171 28 H 5.709137 3.880358 3.389465 3.384255 2.146710 29 H 3.040258 2.153798 1.084095 3.386429 2.138726 30 H 2.841717 2.149591 3.382240 1.082503 3.848267 31 H 3.686791 4.805988 5.122130 5.862931 6.362761 32 H 2.970939 4.595490 5.237314 5.579631 6.593988 33 H 3.178039 3.703127 3.446614 5.052038 4.664526 34 H 2.459887 2.794438 3.223491 3.655058 4.301563 35 H 2.460686 3.523896 4.454901 4.053821 5.583000 36 H 5.008902 3.393834 2.142433 3.848696 1.082834 37 H 4.893084 3.397955 3.860952 2.139637 3.388690 38 H 3.687236 4.804227 4.811969 6.128369 6.120713 39 O 5.533440 5.918300 7.211158 5.199349 7.803249 40 H 5.467760 6.038894 7.304345 5.510959 8.001683 41 H 5.220664 5.903642 7.292909 5.276457 8.016457 6 7 8 9 10 6 C 0.000000 7 C 1.387120 0.000000 8 O 4.709946 5.871739 0.000000 9 Si 5.137379 6.463398 1.630275 0.000000 10 H 4.521405 5.596481 0.968947 2.331620 0.000000 11 C 4.966385 5.425533 3.383450 4.967133 3.092107 12 C 5.351053 5.511594 4.784150 6.288765 3.987115 13 C 4.189398 5.576397 2.952397 1.861099 3.366418 14 C 4.143469 5.466893 3.841119 2.845733 4.381638 15 C 4.215543 5.545406 3.734763 2.841218 3.822849 16 C 4.147211 5.346704 5.081743 4.145817 5.491736 17 C 4.210977 5.418138 4.999396 4.143788 5.052583 18 C 4.181177 5.321863 5.563220 4.661425 5.773125 19 H 4.604185 5.861941 3.873003 2.961030 4.580836 20 H 4.720395 5.992159 3.691856 2.963457 3.585863 21 H 4.605854 5.657005 5.886440 4.991372 6.358370 22 H 4.704943 5.773899 5.757394 4.987105 5.670657 23 H 4.659710 5.614613 6.616003 5.744325 6.787317 24 H 6.090994 6.363659 4.955252 6.410661 4.086820 25 H 5.163823 5.104726 5.495178 6.903889 4.671138 26 C 6.278625 6.576960 4.548401 6.174727 4.134123 27 C 6.176478 6.227060 5.388199 6.995312 4.769490 28 H 2.146905 1.082586 6.813639 7.261599 6.591564 29 H 3.861771 3.385887 5.749247 7.032940 5.167078 30 H 2.135116 3.376294 2.637358 3.164515 2.454799 31 H 6.969942 7.191037 5.280668 6.873244 5.007311 32 H 6.868583 7.308255 4.420702 6.017897 3.978739 33 H 5.951298 5.793471 5.890032 7.464602 5.338456 34 H 4.629600 4.905811 4.003539 5.470095 3.820108 35 H 5.264088 5.929105 2.762710 4.292360 2.749249 36 H 3.382981 2.146128 7.107879 8.038997 6.678563 37 H 1.083251 2.152264 4.937944 5.016208 4.893282 38 H 7.204432 7.202890 6.262978 7.873560 5.611906 39 O 5.987284 7.271237 2.586111 1.637977 3.525147 40 H 6.399364 7.608408 2.637471 2.236931 3.592369 41 H 6.238639 7.562026 2.539899 1.478425 2.926140 11 12 13 14 15 11 C 0.000000 12 C 2.699590 0.000000 13 C 5.838237 6.884168 0.000000 14 C 6.351902 7.672228 1.397207 0.000000 15 C 6.460849 6.973421 1.397558 2.398744 0.000000 16 C 7.349950 8.448918 2.423500 1.388633 2.772198 17 C 7.438454 7.810859 2.425828 2.776357 1.388197 18 C 7.843502 8.512473 2.800371 2.405157 2.402610 19 H 6.229120 7.896620 2.147656 1.083740 3.382702 20 H 6.432577 6.643613 2.155465 3.388188 1.085878 21 H 7.940662 9.194097 3.402252 2.145877 3.855048 22 H 8.083058 8.124383 3.404315 3.859018 2.146186 23 H 8.740518 9.297339 3.883295 3.386911 3.384654 24 H 3.362931 1.091228 7.139486 8.079739 7.135900 25 H 3.526854 1.089675 7.245853 7.985164 7.186299 26 C 1.528846 2.460730 7.200769 7.818619 7.734534 27 C 2.444330 1.533486 7.766698 8.422234 8.072873 28 H 6.463880 6.550921 6.183804 5.902267 6.095651 29 H 3.613047 2.800023 7.006291 7.364340 7.095934 30 H 3.854584 4.553768 2.721395 3.245858 2.981407 31 H 2.181206 3.435874 7.946448 8.448042 8.594823 32 H 2.161122 2.759607 7.242141 8.003834 7.746213 33 H 2.730413 2.164733 8.062947 8.566061 8.397073 34 H 1.091828 3.204071 6.100879 6.396785 6.769845 35 H 1.088660 3.615894 5.386776 5.882592 6.184284 36 H 5.614905 5.178278 7.456686 7.467028 7.430115 37 H 5.762101 6.305880 3.738849 3.472938 3.730376 38 H 3.423038 2.183881 8.727731 9.445294 8.986253 39 O 5.462707 7.311003 2.805398 3.100944 4.086592 40 H 5.109970 7.160407 3.647240 3.932981 4.911096 41 H 5.862635 6.808043 2.717841 3.909222 3.169579 16 17 18 19 20 16 C 0.000000 17 C 2.404999 0.000000 18 C 1.388746 1.388953 0.000000 19 H 2.143493 3.860064 3.385409 0.000000 20 H 3.857941 2.137038 3.380561 4.287430 0.000000 21 H 1.082872 3.386568 2.146006 2.467271 4.940762 22 H 3.387074 1.082664 2.147176 4.942724 2.457101 23 H 2.146488 2.146174 1.082938 4.279335 4.272933 24 H 8.905134 8.049674 8.891784 8.354925 6.649707 25 H 8.605729 7.860101 8.548176 8.299003 6.875436 26 C 8.834250 8.753509 9.262740 7.708054 7.561400 27 C 9.280587 8.956640 9.527826 8.465032 7.838646 28 H 5.540819 5.738117 5.453862 6.312204 6.631247 29 H 7.788930 7.526012 7.866009 7.590740 7.121894 30 H 3.895599 3.671283 4.080395 3.692185 3.274458 31 H 9.483120 9.608257 10.020637 8.217792 8.491765 32 H 9.100713 8.868994 9.493686 7.917794 7.453059 33 H 9.329259 9.166037 9.610447 8.577725 8.278428 34 H 7.282853 7.606722 7.843355 6.213773 6.889297 35 H 7.009657 7.260427 7.628710 5.641340 6.198248 36 H 7.466891 7.420332 7.443626 7.767704 7.704402 37 H 3.212631 3.482427 3.217809 4.032958 4.424597 38 H 10.320177 9.893472 10.528375 9.497215 8.670253 39 O 4.470569 5.206554 5.360815 2.643233 4.440366 40 H 5.307779 6.071015 6.234928 3.365938 5.183771 41 H 5.062858 4.517786 5.310488 4.181504 2.862650 21 22 23 24 25 21 H 0.000000 22 H 4.281987 0.000000 23 H 2.472513 2.473632 0.000000 24 H 9.728264 8.292264 9.705973 0.000000 25 H 9.331974 8.072868 9.236743 1.751173 0.000000 26 C 9.455586 9.317819 10.158930 2.915734 3.408140 27 C 9.928867 9.380897 10.336837 2.168847 2.210097 28 H 5.695962 6.031214 5.544026 7.403399 6.079129 29 H 8.305256 7.858410 8.433011 3.818276 2.266984 30 H 4.673888 4.335772 4.946240 5.059583 4.757443 31 H 10.022657 10.229571 10.913654 3.917013 4.286104 32 H 9.796522 9.407548 10.438944 2.799243 3.821963 33 H 9.887796 9.608772 10.355599 3.042003 2.429157 34 H 7.752527 8.284755 8.671097 4.076736 3.790174 35 H 7.590022 7.996003 8.586919 4.101385 4.500453 36 H 7.762792 7.679774 7.722327 6.130492 4.518841 37 H 3.625249 4.042251 3.632984 6.978368 6.166294 38 H 10.992724 10.267152 11.338226 2.404557 2.716797 39 O 5.042128 6.171940 6.403523 7.525418 8.007771 40 H 5.823413 7.025574 7.277652 7.373726 7.945887 41 H 5.989342 5.154215 6.359614 6.695048 7.446904 26 27 28 29 30 26 C 0.000000 27 C 1.528340 0.000000 28 H 7.616494 7.240694 0.000000 29 H 4.071814 3.202451 4.276129 0.000000 30 H 5.221516 5.459395 4.271227 4.287740 0.000000 31 H 1.091095 2.187043 8.186561 4.668325 6.028837 32 H 1.094144 2.157582 8.373973 4.904423 5.534569 33 H 2.146775 1.093478 6.740906 2.631240 5.594761 34 H 2.169822 2.791528 5.882168 3.211579 3.955045 35 H 2.202094 3.418546 6.942979 4.590044 3.868956 36 H 6.368189 5.636777 2.472092 2.455146 4.931075 37 H 7.148279 7.160069 2.485735 4.944974 2.447086 38 H 2.188098 1.090993 8.197769 4.027551 6.474256 39 O 6.688811 7.743594 8.004461 7.915039 4.243801 40 H 6.235655 7.420587 8.395233 7.908261 4.632540 41 H 6.855562 7.630142 8.370772 7.947054 4.214888 31 32 33 34 35 31 H 0.000000 32 H 1.761688 0.000000 33 H 2.468435 3.049949 0.000000 34 H 2.468743 3.064164 2.630868 0.000000 35 H 2.648040 2.467816 3.780972 1.768690 0.000000 36 H 6.857916 7.242616 4.942565 4.968505 6.411290 37 H 7.833359 7.675336 6.980411 5.463720 5.902186 38 H 2.594117 2.485506 1.761059 3.815569 4.303416 39 O 7.171457 6.574959 8.138086 5.834935 4.576645 40 H 6.614877 6.087621 7.835111 5.513006 4.124066 41 H 7.623346 6.486150 8.253172 6.539574 5.214275 36 37 38 39 40 36 H 0.000000 37 H 4.285936 0.000000 38 H 6.446276 8.197545 0.000000 39 O 8.850537 5.792973 8.635297 0.000000 40 H 9.021619 6.333664 8.270728 0.960030 0.000000 41 H 9.092923 6.110623 8.387978 2.594852 3.096833 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3892730 0.1886951 0.1412224 Leave Link 202 at Wed Feb 28 19:04:25 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.5680082124 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027800017 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.5652282107 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3455 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 388.450 Ang**2 GePol: Cavity volume = 488.212 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145319730 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.5506962377 Hartrees. Leave Link 301 at Wed Feb 28 19:04:25 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40869 LenP2D= 88121. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.95D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 19:04:28 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:04:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000033 -0.000063 0.000063 Rot= 1.000000 0.000010 0.000002 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18345622951 Leave Link 401 at Wed Feb 28 19:04:36 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 6.35D-15 for 1480 484. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3420. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-13 for 1617 1573. E= -1403.72029313979 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72029313979 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.30D-04 OVMax= 5.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72031074248 Delta-E= -0.000017602690 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72031074248 IErMin= 2 ErrMin= 2.61D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.58D-04 DE=-1.76D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 E= -1403.72031156888 Delta-E= -0.000000826392 Rises=F Damp=F DIIS: error= 9.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72031156888 IErMin= 3 ErrMin= 9.75D-06 ErrMax= 9.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.358D+00 0.690D+00 Coeff: -0.483D-01 0.358D+00 0.690D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=7.80D-05 DE=-8.26D-07 OVMax= 5.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.10D+00 8.71D-01 E= -1403.72031163460 Delta-E= -0.000000065723 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72031163460 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.100D+00 0.333D+00 0.764D+00 Coeff: 0.330D-02-0.100D+00 0.333D+00 0.764D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=4.62D-05 DE=-6.57D-08 OVMax= 2.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 1.02D+00 8.19D-01 E= -1403.72031165802 Delta-E= -0.000000023420 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72031165802 IErMin= 5 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.506D-01 0.965D-01 0.281D+00 0.671D+00 Coeff: 0.300D-02-0.506D-01 0.965D-01 0.281D+00 0.671D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=2.75D-06 DE=-2.34D-08 OVMax= 9.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.30D-01 9.75D-01 E= -1403.72031165899 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72031165899 IErMin= 6 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-03-0.796D-02-0.734D-02 0.106D-01 0.317D+00 0.687D+00 Coeff: 0.875D-03-0.796D-02-0.734D-02 0.106D-01 0.317D+00 0.687D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=9.98D-07 DE=-9.71D-10 OVMax= 4.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.38D-01 1.04D+00 CP: 8.45D-01 E= -1403.72031165902 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72031165902 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.374D-02-0.162D-01-0.339D-01 0.331D-01 0.266D+00 Coeff-Com: 0.747D+00 Coeff: -0.639D-04 0.374D-02-0.162D-01-0.339D-01 0.331D-01 0.266D+00 Coeff: 0.747D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=5.20D-07 DE=-2.59D-11 OVMax= 1.16D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.72031166 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 KE= 1.398828726355D+03 PE=-6.868196274951D+03 EE= 2.282096540699D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 19:16:20 2018, MaxMem= 3087007744 cpu: 8375.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:16:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44962634D+02 Leave Link 801 at Wed Feb 28 19:16:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:16:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:16:21 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:16:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:16:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40869 LenP2D= 88121. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 19:16:41 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:16:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:20:32 2018, MaxMem= 3087007744 cpu: 2764.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16006723D+00-2.94312861D-01 2.03700840D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000993722 0.000906251 0.000061826 2 6 0.000455135 0.000317929 0.000024275 3 6 0.000389987 0.000022969 -0.000043894 4 6 0.000457441 0.000269567 0.000040437 5 6 0.000301737 -0.000392958 -0.000095994 6 6 0.000368047 -0.000148732 -0.000012180 7 6 0.000275057 -0.000506822 -0.000082010 8 8 -0.001340597 -0.000487612 -0.000905177 9 14 -0.001871881 0.000064118 -0.000536052 10 1 -0.000080477 -0.000042242 -0.000036094 11 6 0.000260188 0.000228761 0.000288627 12 6 0.000489147 -0.000028185 0.000209722 13 6 -0.000265657 -0.000032209 -0.000127707 14 6 -0.000076804 -0.000039868 0.000004576 15 6 -0.000168402 -0.000033284 -0.000203949 16 6 0.000215535 -0.000054723 0.000055795 17 6 0.000115034 -0.000043977 -0.000153365 18 6 0.000310837 -0.000053083 -0.000020996 19 1 -0.000015015 -0.000002225 0.000005472 20 1 -0.000028298 -0.000001974 -0.000025396 21 1 0.000030372 -0.000004852 0.000012820 22 1 0.000014964 -0.000003417 -0.000018392 23 1 0.000044712 -0.000005216 0.000000867 24 1 0.000062931 -0.000025801 0.000000111 25 1 0.000029979 0.000013839 0.000018510 26 6 0.000463125 -0.000209062 0.000569239 27 6 0.000405421 -0.000272505 0.000715636 28 1 0.000015839 -0.000072381 -0.000012602 29 1 0.000032724 0.000004945 -0.000004967 30 1 0.000043670 0.000041686 0.000007747 31 1 0.000027758 -0.000024905 0.000070374 32 1 0.000066309 -0.000032006 0.000034511 33 1 0.000005378 -0.000007201 0.000079238 34 1 -0.000004624 0.000033201 0.000037463 35 1 0.000029008 0.000023658 0.000008313 36 1 0.000019025 -0.000054320 -0.000013256 37 1 0.000030481 -0.000018297 0.000000966 38 1 0.000047365 -0.000051374 0.000077401 39 8 -0.001897690 0.000628924 0.000003948 40 1 -0.000202122 0.000078767 -0.000029781 41 1 -0.000049361 0.000014617 -0.000006062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897690 RMS 0.000363550 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:20:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 300 Point Number: 56 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.995998 -0.127276 -1.232883 2 6 1.883775 -0.379734 0.578871 3 6 2.929431 -0.821690 1.387999 4 6 0.660170 -0.077034 1.177325 5 6 2.758011 -0.938658 2.760587 6 6 0.480725 -0.208132 2.547095 7 6 1.534843 -0.630915 3.343456 8 8 -0.966669 0.014628 -1.929401 9 14 -2.450512 0.600577 -1.593738 10 1 -0.137404 0.512675 -1.873477 11 6 1.856858 -1.849619 -1.933614 12 6 3.808575 -0.008018 -1.638493 13 6 -2.743740 1.051931 0.187831 14 6 -3.370242 0.161177 1.063182 15 6 -2.349647 2.298290 0.682249 16 6 -3.601266 0.507006 2.388071 17 6 -2.568614 2.645570 2.008349 18 6 -3.200413 1.749627 2.861171 19 1 -3.692539 -0.806401 0.696564 20 1 -1.869220 3.015119 0.023100 21 1 -4.097425 -0.190630 3.051202 22 1 -2.255689 3.615301 2.374220 23 1 -3.383071 2.021555 3.893376 24 1 3.907947 0.775835 -2.391140 25 1 4.398564 0.304833 -0.777430 26 6 3.013582 -1.946810 -2.928558 27 6 4.234742 -1.361418 -2.220102 28 1 1.407528 -0.719692 4.414859 29 1 3.889321 -1.071521 0.950440 30 1 -0.164116 0.273560 0.569502 31 1 3.180007 -2.975288 -3.252631 32 1 2.787419 -1.354403 -3.820216 33 1 4.530500 -2.036231 -1.412112 34 1 1.972490 -2.585103 -1.135003 35 1 0.878633 -1.989054 -2.390577 36 1 3.582753 -1.271792 3.378124 37 1 -0.479861 0.035657 2.984443 38 1 5.090046 -1.257939 -2.889440 39 8 -3.469455 -0.636544 -1.931756 40 1 -3.175547 -1.262084 -2.598070 41 1 -2.709043 1.794590 -2.426344 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.51190 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. Point Number 57 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:20:33 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.997885 -0.125518 -1.232770 2 6 0 1.886039 -0.378141 0.578984 3 6 0 2.931385 -0.821582 1.387752 4 6 0 0.662464 -0.075680 1.177531 5 6 0 2.759531 -0.940643 2.760093 6 6 0 0.482578 -0.208873 2.547054 7 6 0 1.536248 -0.633469 3.343041 8 8 0 -0.971698 0.012756 -1.932749 9 14 0 -2.454529 0.600727 -1.594889 10 1 0 -0.142181 0.510120 -1.875597 11 6 0 1.858148 -1.848472 -1.932181 12 6 0 3.810967 -0.008110 -1.637469 13 6 0 -2.745081 1.051775 0.187180 14 6 0 -3.370623 0.160974 1.063196 15 6 0 -2.350491 2.298120 0.681210 16 6 0 -3.600160 0.506727 2.388351 17 6 0 -2.568014 2.645347 2.007571 18 6 0 -3.198821 1.749351 2.861060 19 1 0 -3.693438 -0.806540 0.696869 20 1 0 -1.870901 3.015017 0.021533 21 1 0 -4.095588 -0.190941 3.051995 22 1 0 -2.254766 3.615096 2.373116 23 1 0 -3.380360 2.021241 3.893473 24 1 0 3.911610 0.774410 -2.391340 25 1 0 4.400301 0.305807 -0.776340 26 6 0 3.015947 -1.947888 -2.925654 27 6 0 4.236762 -1.362755 -2.216456 28 1 0 1.408502 -0.724046 4.414241 29 1 0 3.891272 -1.071232 0.950103 30 1 0 -0.161569 0.276099 0.569942 31 1 0 3.181769 -2.976901 -3.248340 32 1 0 2.791413 -1.356306 -3.818272 33 1 0 4.530853 -2.036704 -1.407141 34 1 0 1.972162 -2.583216 -1.132657 35 1 0 0.880343 -1.987626 -2.390151 36 1 0 3.583950 -1.275081 3.377359 37 1 0 -0.478027 0.034576 2.984536 38 1 0 5.093024 -1.260989 -2.884835 39 8 0 -3.476633 -0.634087 -1.931720 40 1 0 -3.187085 -1.258534 -2.600948 41 1 0 -2.711941 1.795520 -2.426728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832697 0.000000 3 C 2.867588 1.394093 0.000000 4 C 2.755972 1.395306 2.397617 0.000000 5 C 4.145779 2.415913 1.388175 2.765927 0.000000 6 C 4.073103 2.423150 2.777778 1.387693 2.401122 7 C 4.627004 2.797777 2.409346 2.400845 1.389462 8 O 3.054098 3.824691 5.191908 3.514563 6.070733 9 Si 4.525766 4.952216 6.318796 4.226049 6.966212 10 H 2.323176 3.305700 4.676504 3.211263 5.658115 11 C 1.864744 2.910085 3.637072 3.773958 4.863546 12 C 1.861406 2.958873 3.253822 4.223963 4.616675 13 C 5.089008 4.862658 6.096975 3.723347 6.394557 14 C 5.845889 5.306374 6.386397 4.041643 6.455371 15 C 5.333452 5.012087 6.174946 3.867707 6.397160 16 C 6.697041 5.844244 6.739933 4.469368 6.532897 17 C 6.246994 5.569644 6.530480 4.304526 6.465938 18 C 6.876069 5.965727 6.808800 4.590700 6.538212 19 H 6.048012 5.597141 6.660768 4.442868 6.776111 20 H 5.138457 5.093022 6.296666 4.160129 6.677413 21 H 7.449423 6.475392 7.248846 5.115268 6.902168 22 H 6.714137 6.025871 6.895739 4.854016 6.785843 23 H 7.733851 6.669170 7.361957 5.302626 6.910540 24 H 2.411327 3.775464 4.217768 4.900657 5.550311 25 H 2.483137 2.937039 2.848160 4.234923 4.092936 26 C 2.687627 4.002909 4.458833 5.087256 5.779967 27 C 2.740614 3.782835 3.871329 5.094244 5.208304 28 H 5.709145 3.880321 3.389443 3.384263 2.146718 29 H 3.040431 2.153848 1.084087 3.386451 2.138681 30 H 2.841532 2.149607 3.382319 1.082563 3.848382 31 H 3.687070 4.804255 5.118734 5.861085 6.358136 32 H 2.971422 4.594819 5.235285 5.579469 6.591562 33 H 3.177886 3.700075 3.441837 5.048819 4.658838 34 H 2.459870 2.792756 3.221168 3.652399 4.297848 35 H 2.460870 3.523865 4.454098 4.053562 5.581446 36 H 5.009030 3.393863 2.142437 3.848750 1.082835 37 H 4.892998 3.397915 3.860935 2.139659 3.388688 38 H 3.687615 4.802313 4.808405 6.126797 6.116619 39 O 5.542339 5.926837 7.219193 5.206860 7.810047 40 H 5.480835 6.051747 7.316853 5.522235 8.012743 41 H 5.224786 5.907667 7.297028 5.280027 8.020393 6 7 8 9 10 6 C 0.000000 7 C 1.387118 0.000000 8 O 4.715153 5.877189 0.000000 9 Si 5.141765 6.467820 1.630536 0.000000 10 H 4.524060 5.599919 0.968884 2.331086 0.000000 11 C 4.964274 5.422897 3.387063 4.971069 3.093133 12 C 5.350580 5.510979 4.791817 6.295152 3.994076 13 C 4.192377 5.579362 2.952718 1.861084 3.365045 14 C 4.145574 5.468658 3.840897 2.845703 4.379640 15 C 4.218136 5.548540 3.735872 2.841231 3.822413 16 C 4.148015 5.347352 5.081803 4.145782 5.489890 17 C 4.212330 5.420247 5.000488 4.143798 5.052015 18 C 4.181620 5.322689 5.563851 4.661415 5.771885 19 H 4.606463 5.863599 3.872209 2.960988 4.578493 20 H 4.723408 5.996042 3.693420 2.963484 3.586375 21 H 4.605963 5.656688 5.886242 4.991327 6.356263 22 H 4.705958 5.776057 5.758783 4.987122 5.670577 23 H 4.659243 5.614578 6.616685 5.744313 6.786122 24 H 6.092030 6.364557 4.963579 6.418117 4.095004 25 H 5.163177 5.104345 5.502866 6.909826 4.678061 26 C 6.276357 6.573716 4.553164 6.180007 4.137414 27 C 6.173845 6.223555 5.394495 7.001070 4.774828 28 H 2.146887 1.082586 6.818541 7.265513 6.594683 29 H 3.861749 3.385842 5.756244 7.038581 5.172427 30 H 2.135203 3.376384 2.643694 3.170102 2.456787 31 H 6.966648 7.186495 5.283949 6.877585 5.009229 32 H 6.867656 7.306322 4.426120 6.024394 3.982902 33 H 5.946860 5.788001 5.895304 7.469060 5.342565 34 H 4.625650 4.901368 4.005687 5.472362 3.819834 35 H 5.262905 5.927347 2.764200 4.295741 2.747555 36 H 3.383003 2.146142 7.114049 8.043950 6.683153 37 H 1.083245 2.152234 4.942052 5.019783 4.894878 38 H 7.201984 7.199366 6.269749 7.880071 5.618075 39 O 5.992961 7.276818 2.587104 1.637962 3.525753 40 H 6.408599 7.617846 2.640191 2.237330 3.595234 41 H 6.241879 7.565535 2.539825 1.478427 2.925691 11 12 13 14 15 11 C 0.000000 12 C 2.699497 0.000000 13 C 5.838907 6.887268 0.000000 14 C 6.352181 7.674465 1.397224 0.000000 15 C 6.460393 6.975567 1.397549 2.398745 0.000000 16 C 7.348952 8.449680 2.423509 1.388622 2.772200 17 C 7.436865 7.811437 2.425829 2.776353 1.388206 18 C 7.841710 8.512494 2.800380 2.405156 2.402614 19 H 6.230380 7.899539 2.147673 1.083738 3.382701 20 H 6.432443 6.646443 2.155446 3.388183 1.085873 21 H 7.939546 9.194461 3.402261 2.145866 3.855050 22 H 8.080978 8.124378 3.404312 3.859014 2.146190 23 H 8.738128 9.296492 3.883304 3.386910 3.384660 24 H 3.362594 1.091233 7.144034 8.083380 7.139759 25 H 3.526957 1.089679 7.248539 7.986998 7.187973 26 C 1.528846 2.460532 7.202580 7.819623 7.735419 27 C 2.444287 1.533489 7.768755 8.423193 8.074055 28 H 6.460927 6.550388 6.186585 5.903626 6.099101 29 H 3.611821 2.798607 7.009307 7.366563 7.098200 30 H 3.854046 4.553512 2.724466 3.248782 2.982001 31 H 2.181192 3.435770 7.947362 8.448043 8.594946 32 H 2.161146 2.759171 7.245361 8.006345 7.748506 33 H 2.730283 2.164828 8.063484 8.565377 8.396713 34 H 1.091827 3.204248 6.099796 6.395131 6.767783 35 H 1.088671 3.615739 5.387420 5.883264 6.183782 36 H 5.612342 5.177378 7.459767 7.468848 7.433342 37 H 5.760007 6.305570 3.741581 3.474858 3.732970 38 H 3.423027 2.183872 8.730524 9.446812 8.988317 39 O 5.471254 7.320352 2.804824 3.100464 4.085760 40 H 5.123442 7.173882 3.647814 3.933781 4.911439 41 H 5.865916 6.813541 2.717861 3.909625 3.168995 16 17 18 19 20 16 C 0.000000 17 C 2.404998 0.000000 18 C 1.388756 1.388945 0.000000 19 H 2.143474 3.860057 3.385402 0.000000 20 H 3.857938 2.137047 3.380560 4.287425 0.000000 21 H 1.082872 3.386566 2.146015 2.467246 4.940758 22 H 3.387075 1.082664 2.147168 4.942716 2.457109 23 H 2.146498 2.146168 1.082939 4.279327 4.272934 24 H 8.907513 8.052102 8.893618 8.359018 6.654300 25 H 8.605988 7.860091 8.547581 8.301582 6.877819 26 C 8.833836 8.753008 9.261694 7.709811 7.562911 27 C 9.279901 8.956130 9.526503 8.466694 7.840729 28 H 5.541275 5.740867 5.455042 6.313117 6.635582 29 H 7.789742 7.526857 7.866185 7.593551 7.124767 30 H 3.896629 3.670299 4.079779 3.696257 3.274789 31 H 9.481693 9.606991 10.018690 8.218492 8.492621 32 H 9.101938 8.870013 9.494287 7.920987 7.455853 33 H 9.326745 9.163829 9.607268 8.577827 8.279097 34 H 7.279837 7.603427 7.839641 6.213112 6.887779 35 H 7.009336 7.259171 7.627568 5.643060 6.197742 36 H 7.467557 7.422448 7.444443 7.769487 7.708560 37 H 3.213422 3.484054 3.218450 4.034819 4.427472 38 H 10.320018 9.893766 10.527685 9.499318 8.673376 39 O 4.469869 5.205602 5.359916 2.643147 4.439542 40 H 5.308472 6.071406 6.235466 3.366940 5.183915 41 H 5.063093 4.517292 5.310356 4.182214 2.861556 21 22 23 24 25 21 H 0.000000 22 H 4.281988 0.000000 23 H 2.472526 2.473625 0.000000 24 H 9.730212 8.294198 9.707022 0.000000 25 H 9.331830 8.072197 9.235180 1.751180 0.000000 26 C 9.454792 9.316875 10.157126 2.915238 3.408098 27 C 9.927627 9.379930 10.334563 2.168820 2.210154 28 H 5.695167 6.034391 5.544456 7.404515 6.078946 29 H 8.305589 7.858779 8.432286 3.817335 2.266264 30 H 4.674957 4.333799 4.944896 5.060463 4.756471 31 H 10.020764 10.227956 10.910932 3.916562 4.286231 32 H 9.797420 9.408084 10.438851 2.798380 3.821583 33 H 9.884646 9.606133 10.351362 3.042116 2.429468 34 H 7.749315 8.281088 8.666746 4.076689 3.790683 35 H 7.589791 7.994255 8.585367 4.100905 4.500481 36 H 7.762508 7.681987 7.722287 6.130714 4.518723 37 H 3.625212 4.043607 3.632705 6.979706 6.165698 38 H 10.991886 10.267047 11.336522 2.404605 2.716701 39 O 5.041517 6.170910 6.402570 7.535334 8.016508 40 H 5.824164 7.025866 7.278171 7.387034 7.958944 41 H 5.989733 5.153480 6.359455 6.701891 7.451645 26 27 28 29 30 26 C 0.000000 27 C 1.528311 0.000000 28 H 7.612866 7.236929 0.000000 29 H 4.068933 3.198663 4.276089 0.000000 30 H 5.221294 5.458495 4.271305 4.287813 0.000000 31 H 1.091096 2.187067 8.181379 4.664964 6.028199 32 H 1.094144 2.157519 8.371766 4.901873 5.535456 33 H 2.146791 1.093475 6.735030 2.626366 5.592560 34 H 2.169785 2.791515 5.877270 3.210447 3.953142 35 H 2.202078 3.418506 6.940845 4.589419 3.869390 36 H 6.364218 5.632461 2.472112 2.455112 4.931192 37 H 7.146213 7.157659 2.485670 4.944947 2.447191 38 H 2.188093 1.090996 8.193932 4.023302 6.473706 39 O 6.698326 7.752967 8.008986 7.923511 4.251635 40 H 6.249660 7.434528 8.403450 7.921375 4.643639 41 H 6.860812 7.635666 8.374074 7.951332 4.218183 31 32 33 34 35 31 H 0.000000 32 H 1.761683 0.000000 33 H 2.468605 3.049942 0.000000 34 H 2.468653 3.064149 2.630763 0.000000 35 H 2.647964 2.467850 3.780865 1.768640 0.000000 36 H 6.852578 7.239601 4.936409 4.964808 6.409476 37 H 7.830187 7.674763 6.976095 5.459628 5.900994 38 H 2.594107 2.485520 1.761065 3.815520 4.303417 39 O 7.180291 6.585521 8.146309 5.841830 4.585354 40 H 6.628288 6.101957 7.848394 5.525260 4.137630 41 H 7.628032 6.492866 8.257334 6.541313 5.217091 36 37 38 39 40 36 H 0.000000 37 H 4.285926 0.000000 38 H 6.441473 8.195402 0.000000 39 O 8.857145 5.797268 8.645257 0.000000 40 H 9.032571 6.341037 8.284975 0.960019 0.000000 41 H 9.096936 6.113352 8.394617 2.594760 3.095700 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3890455 0.1885601 0.1411248 Leave Link 202 at Wed Feb 28 19:20:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.1760733751 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027787687 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.1732946064 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 37 ( 90.24%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 388.594 Ang**2 GePol: Cavity volume = 488.371 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145334099 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.1587611965 Hartrees. Leave Link 301 at Wed Feb 28 19:20:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40864 LenP2D= 88104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.95D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 19:20:36 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:20:37 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000035 -0.000062 0.000064 Rot= 1.000000 0.000011 0.000002 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18354678660 Leave Link 401 at Wed Feb 28 19:20:44 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2376 2199. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2592. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-13 for 1216 1202. E= -1403.72040993842 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72040993842 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.58D-04 OVMax= 5.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72042764178 Delta-E= -0.000017703354 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72042764178 IErMin= 2 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.59D-04 DE=-1.77D-05 OVMax= 1.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 E= -1403.72042847385 Delta-E= -0.000000832077 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72042847385 IErMin= 3 ErrMin= 9.93D-06 ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 3.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.361D+00 0.687D+00 Coeff: -0.487D-01 0.361D+00 0.687D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=7.81D-05 DE=-8.32D-07 OVMax= 5.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.10D+00 8.66D-01 E= -1403.72042854092 Delta-E= -0.000000067069 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72042854092 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-02-0.995D-01 0.330D+00 0.766D+00 Coeff: 0.323D-02-0.995D-01 0.330D+00 0.766D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=4.55D-05 DE=-6.71D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 1.02D+00 8.22D-01 E= -1403.72042856457 Delta-E= -0.000000023644 Rises=F Damp=F DIIS: error= 9.79D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72042856457 IErMin= 5 ErrMin= 9.79D-07 ErrMax= 9.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.507D-01 0.966D-01 0.284D+00 0.667D+00 Coeff: 0.300D-02-0.507D-01 0.966D-01 0.284D+00 0.667D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=2.73D-06 DE=-2.36D-08 OVMax= 9.30D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.34D-01 9.75D-01 E= -1403.72042856540 Delta-E= -0.000000000836 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72042856540 IErMin= 6 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-03-0.805D-02-0.720D-02 0.108D-01 0.315D+00 0.689D+00 Coeff: 0.882D-03-0.805D-02-0.720D-02 0.108D-01 0.315D+00 0.689D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=9.82D-07 DE=-8.36D-10 OVMax= 4.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.42D-01 1.04D+00 CP: 8.43D-01 E= -1403.72042856558 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72042856558 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-04 0.371D-02-0.161D-01-0.341D-01 0.327D-01 0.266D+00 Coeff-Com: 0.748D+00 Coeff: -0.600D-04 0.371D-02-0.161D-01-0.341D-01 0.327D-01 0.266D+00 Coeff: 0.748D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=5.04D-07 DE=-1.80D-10 OVMax= 1.19D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.72042857 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 KE= 1.398826653190D+03 PE=-6.867409215203D+03 EE= 2.281703372252D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 19:32:28 2018, MaxMem= 3087007744 cpu: 8383.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:32:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45275423D+02 Leave Link 801 at Wed Feb 28 19:32:28 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:32:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:32:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:32:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:32:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40864 LenP2D= 88104. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 19:32:49 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:32:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:36:40 2018, MaxMem= 3087007744 cpu: 2761.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15779972D+00-2.95277295D-01 2.03132839D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000916188 0.000867224 0.000052094 2 6 0.000431731 0.000304135 0.000021740 3 6 0.000372592 0.000019548 -0.000049528 4 6 0.000437686 0.000260208 0.000044400 5 6 0.000294014 -0.000382824 -0.000099777 6 6 0.000359004 -0.000141586 -0.000005899 7 6 0.000271709 -0.000490546 -0.000079696 8 8 -0.001287199 -0.000484486 -0.000838722 9 14 -0.001790661 0.000065331 -0.000516834 10 1 -0.000077170 -0.000041752 -0.000033461 11 6 0.000245875 0.000217211 0.000272233 12 6 0.000449026 -0.000007756 0.000188462 13 6 -0.000259032 -0.000030161 -0.000126612 14 6 -0.000072379 -0.000038937 0.000002045 15 6 -0.000161569 -0.000032215 -0.000201276 16 6 0.000216770 -0.000054990 0.000052480 17 6 0.000118924 -0.000044209 -0.000151508 18 6 0.000311837 -0.000054020 -0.000022290 19 1 -0.000014482 -0.000002142 0.000005097 20 1 -0.000027428 -0.000001945 -0.000024987 21 1 0.000030346 -0.000004886 0.000012371 22 1 0.000015315 -0.000003521 -0.000018048 23 1 0.000044638 -0.000005409 0.000000669 24 1 0.000057092 -0.000025190 -0.000002674 25 1 0.000026768 0.000017826 0.000015398 26 6 0.000458365 -0.000212581 0.000564100 27 6 0.000388186 -0.000249683 0.000711487 28 1 0.000016259 -0.000070041 -0.000012322 29 1 0.000030970 0.000004733 -0.000005766 30 1 0.000041633 0.000040157 0.000008365 31 1 0.000028782 -0.000025078 0.000071093 32 1 0.000065867 -0.000033723 0.000033753 33 1 0.000004317 -0.000003844 0.000079200 34 1 -0.000006485 0.000032138 0.000035549 35 1 0.000028486 0.000022675 0.000006068 36 1 0.000018747 -0.000052826 -0.000013872 37 1 0.000030016 -0.000017279 0.000001868 38 1 0.000045826 -0.000048997 0.000077581 39 8 -0.001824129 0.000622186 -0.000017148 40 1 -0.000191095 0.000072912 -0.000029685 41 1 -0.000045341 0.000014342 -0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824129 RMS 0.000348654 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:36:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 300 Point Number: 57 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.997885 -0.125518 -1.232770 2 6 1.886039 -0.378141 0.578984 3 6 2.931385 -0.821582 1.387752 4 6 0.662464 -0.075680 1.177531 5 6 2.759531 -0.940643 2.760093 6 6 0.482578 -0.208873 2.547054 7 6 1.536248 -0.633469 3.343041 8 8 -0.971698 0.012756 -1.932749 9 14 -2.454529 0.600727 -1.594889 10 1 -0.142181 0.510120 -1.875597 11 6 1.858148 -1.848472 -1.932181 12 6 3.810967 -0.008110 -1.637469 13 6 -2.745081 1.051775 0.187180 14 6 -3.370623 0.160974 1.063196 15 6 -2.350491 2.298120 0.681210 16 6 -3.600160 0.506727 2.388351 17 6 -2.568014 2.645347 2.007571 18 6 -3.198821 1.749351 2.861060 19 1 -3.693438 -0.806540 0.696869 20 1 -1.870901 3.015017 0.021533 21 1 -4.095588 -0.190941 3.051995 22 1 -2.254766 3.615096 2.373116 23 1 -3.380360 2.021241 3.893473 24 1 3.911610 0.774410 -2.391340 25 1 4.400301 0.305807 -0.776340 26 6 3.015947 -1.947888 -2.925654 27 6 4.236762 -1.362755 -2.216456 28 1 1.408502 -0.724046 4.414241 29 1 3.891272 -1.071232 0.950103 30 1 -0.161569 0.276099 0.569942 31 1 3.181769 -2.976901 -3.248340 32 1 2.791413 -1.356306 -3.818272 33 1 4.530853 -2.036704 -1.407141 34 1 1.972162 -2.583216 -1.132657 35 1 0.880343 -1.987626 -2.390151 36 1 3.583950 -1.275081 3.377359 37 1 -0.478027 0.034576 2.984536 38 1 5.093024 -1.260989 -2.884835 39 8 -3.476633 -0.634087 -1.931720 40 1 -3.187085 -1.258534 -2.600948 41 1 -2.711941 1.795520 -2.426728 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.62835 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. Point Number 58 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:36:40 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.999691 -0.123769 -1.232671 2 6 0 1.888269 -0.376558 0.579086 3 6 0 2.933326 -0.821488 1.387464 4 6 0 0.664745 -0.074323 1.177766 5 6 0 2.761071 -0.942652 2.759559 6 6 0 0.484458 -0.209608 2.547043 7 6 0 1.537693 -0.636038 3.342620 8 8 0 -0.976719 0.010822 -1.935971 9 14 0 -2.458524 0.600887 -1.596043 10 1 0 -0.146939 0.507496 -1.877639 11 6 0 1.859416 -1.847338 -1.930774 12 6 0 3.813246 -0.008102 -1.636511 13 6 0 -2.746441 1.051625 0.186509 14 6 0 -3.370997 0.160768 1.063197 15 6 0 -2.351333 2.297950 0.680145 16 6 0 -3.599004 0.506436 2.388626 17 6 0 -2.567371 2.645114 2.006774 18 6 0 -3.197160 1.749060 2.860939 19 1 0 -3.694340 -0.806679 0.697164 20 1 0 -1.872596 3.014914 0.019931 21 1 0 -4.093681 -0.191266 3.052793 22 1 0 -2.253783 3.614876 2.371991 23 1 0 -3.377546 2.020903 3.893566 24 1 0 3.915059 0.772979 -2.391724 25 1 0 4.401914 0.307067 -0.775378 26 6 0 3.018380 -1.949027 -2.922662 27 6 0 4.238771 -1.364026 -2.212690 28 1 0 1.409543 -0.728424 4.413617 29 1 0 3.893199 -1.070946 0.949697 30 1 0 -0.159051 0.278638 0.570436 31 1 0 3.183666 -2.978599 -3.243839 32 1 0 2.795529 -1.358376 -3.816317 33 1 0 4.531161 -2.037006 -1.401956 34 1 0 1.971711 -2.581332 -1.130319 35 1 0 0.882076 -1.986205 -2.389850 36 1 0 3.585180 -1.278405 3.376526 37 1 0 -0.476150 0.033513 2.984688 38 1 0 5.096037 -1.264011 -2.880052 39 8 0 -3.483803 -0.631574 -1.931780 40 1 0 -3.198470 -1.255018 -2.603733 41 1 0 -2.714708 1.796476 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832698 0.000000 3 C 2.867682 1.394124 0.000000 4 C 2.755855 1.395269 2.397642 0.000000 5 C 4.145862 2.415928 1.388163 2.765980 0.000000 6 C 4.073026 2.423100 2.777764 1.387705 2.401142 7 C 4.627003 2.797741 2.409319 2.400865 1.389470 8 O 3.061333 3.831936 5.198693 3.520939 6.076857 9 Si 4.531319 4.957943 6.324280 4.231399 6.971223 10 H 2.328626 3.310457 4.681360 3.214475 5.662425 11 C 1.864863 2.909196 3.635431 3.772777 4.861138 12 C 1.861571 2.958067 3.252735 4.223458 4.615830 13 C 5.091305 4.865631 6.100049 3.726465 6.397688 14 C 5.847757 5.308764 6.388620 4.044207 6.457356 15 C 5.334322 5.013724 6.177282 3.869371 6.400167 16 C 6.697488 5.845022 6.740701 4.470238 6.533606 17 C 6.246501 5.569697 6.531350 4.304552 6.467692 18 C 6.875492 5.965458 6.808942 4.590436 6.538815 19 H 6.050836 5.600400 6.663534 4.446229 6.778222 20 H 5.139547 5.094982 6.299604 4.161979 6.681224 21 H 7.449761 6.475901 7.249091 5.115860 6.902043 22 H 6.712905 6.025168 6.896138 4.853264 6.787491 23 H 7.732568 6.668014 7.361171 5.301477 6.910228 24 H 2.411679 3.775583 4.217629 4.901400 5.550747 25 H 2.483025 2.936039 2.847503 4.233989 4.092669 26 C 2.688004 4.001506 4.455981 5.086023 5.776386 27 C 2.740831 3.780736 3.867770 5.092366 5.204269 28 H 5.709156 3.880286 3.389421 3.384273 2.146725 29 H 3.040601 2.153897 1.084078 3.386471 2.138638 30 H 2.841354 2.149623 3.382397 1.082623 3.848496 31 H 3.687364 4.802440 5.115151 5.859213 6.353303 32 H 2.972009 4.594198 5.233219 5.579418 6.589094 33 H 3.177652 3.696821 3.436775 5.045419 4.652852 34 H 2.459853 2.791067 3.218849 3.649728 4.294125 35 H 2.461055 3.523914 4.453346 4.053444 5.579967 36 H 5.009158 3.393892 2.142441 3.848805 1.082836 37 H 4.892918 3.397875 3.860916 2.139681 3.388684 38 H 3.688004 4.800311 4.804669 6.125161 6.112328 39 O 5.551155 5.935372 7.227239 5.214428 7.816897 40 H 5.493671 6.064400 7.329156 5.533373 8.023628 41 H 5.228728 5.911578 7.301032 5.283541 8.024252 6 7 8 9 10 6 C 0.000000 7 C 1.387116 0.000000 8 O 4.720280 5.882535 0.000000 9 Si 5.146184 6.472258 1.630789 0.000000 10 H 4.526667 5.603281 0.968825 2.330546 0.000000 11 C 4.962209 5.420280 3.390642 4.974984 3.094112 12 C 5.350099 5.510371 4.799354 6.301397 4.000881 13 C 4.195419 5.582388 2.952982 1.861061 3.363657 14 C 4.147712 5.470458 3.840580 2.845675 4.377589 15 C 4.220766 5.551719 3.736920 2.841222 3.821954 16 C 4.148792 5.347991 5.081747 4.145745 5.487966 17 C 4.213666 5.422360 5.001490 4.143790 5.051392 18 C 4.182011 5.323489 5.564366 4.661391 5.770567 19 H 4.608785 5.865299 3.871326 2.960959 4.576103 20 H 4.726472 5.999982 3.694958 2.963480 3.586894 21 H 4.606026 5.656341 5.885920 4.991284 6.354070 22 H 4.706940 5.778207 5.760089 4.987117 5.670446 23 H 4.658688 5.614486 6.617242 5.744289 6.784838 24 H 6.093105 6.365525 4.971729 6.425363 4.102999 25 H 5.162548 5.104030 5.510393 6.915594 4.684786 26 C 6.274075 6.570398 4.558003 6.185343 4.140752 27 C 6.171111 6.219908 5.400752 7.006776 4.780096 28 H 2.146870 1.082586 6.823342 7.269459 6.597730 29 H 3.861727 3.385799 5.763108 7.044161 5.177647 30 H 2.135290 3.376475 2.649977 3.175697 2.458779 31 H 6.963286 7.181801 5.287340 6.882025 5.011217 32 H 6.866809 7.304403 4.431734 6.031037 3.987238 33 H 5.942203 5.782263 5.900467 7.473409 5.346530 34 H 4.621687 4.896910 4.007690 5.474523 3.819427 35 H 5.261873 5.925706 2.765726 4.299161 2.745865 36 H 3.383023 2.146156 7.120088 8.048884 6.687631 37 H 1.083239 2.152203 4.946106 5.023427 4.896454 38 H 7.199430 7.195680 6.276532 7.886566 5.624221 39 O 5.998750 7.282495 2.588080 1.637948 3.526339 40 H 6.417736 7.627155 2.642808 2.237710 3.597987 41 H 6.245105 7.569012 2.539762 1.478429 2.925206 11 12 13 14 15 11 C 0.000000 12 C 2.699413 0.000000 13 C 5.839588 6.890277 0.000000 14 C 6.352447 7.676606 1.397239 0.000000 15 C 6.459932 6.977593 1.397538 2.398747 0.000000 16 C 7.347913 8.450321 2.423513 1.388610 2.772204 17 C 7.435244 7.811872 2.425827 2.776351 1.388215 18 C 7.839869 8.512370 2.800382 2.405154 2.402616 19 H 6.231632 7.902380 2.147690 1.083736 3.382702 20 H 6.432314 6.649152 2.155425 3.388179 1.085868 21 H 7.938380 9.194706 3.402267 2.145855 3.855052 22 H 8.078860 8.124217 3.404306 3.859011 2.146195 23 H 8.735674 9.295488 3.883307 3.386907 3.384663 24 H 3.362173 1.091238 7.148462 8.086897 7.143500 25 H 3.527137 1.089684 7.251108 7.988737 7.189472 26 C 1.528849 2.460323 7.204445 7.820643 7.736333 27 C 2.444258 1.533488 7.770760 8.424073 8.075149 28 H 6.457992 6.549863 6.189445 5.905044 6.102618 29 H 3.610564 2.797232 7.012317 7.368755 7.100444 30 H 3.853574 4.553238 2.727544 3.251662 2.982575 31 H 2.181176 3.435655 7.948343 8.448065 8.595105 32 H 2.161172 2.758721 7.248734 8.008964 7.750940 33 H 2.730172 2.164917 8.063891 8.564537 8.396172 34 H 1.091826 3.204527 6.098637 6.393368 6.765639 35 H 1.088682 3.615545 5.388151 5.884017 6.183347 36 H 5.609757 5.176507 7.462887 7.470684 7.436597 37 H 5.757971 6.305246 3.744407 3.476847 3.735627 38 H 3.423027 2.183862 8.733294 9.448274 8.990322 39 O 5.479787 7.329585 2.804284 3.100067 4.084941 40 H 5.136724 7.187105 3.648340 3.934538 4.911728 41 H 5.869101 6.818778 2.717880 3.910060 3.168378 16 17 18 19 20 16 C 0.000000 17 C 2.404999 0.000000 18 C 1.388766 1.388936 0.000000 19 H 2.143456 3.860053 3.385396 0.000000 20 H 3.857935 2.137056 3.380559 4.287420 0.000000 21 H 1.082871 3.386565 2.146024 2.467224 4.940755 22 H 3.387077 1.082663 2.147160 4.942711 2.457121 23 H 2.146508 2.146161 1.082939 4.279318 4.272936 24 H 8.909767 8.054414 8.895328 8.362984 6.658777 25 H 8.606124 7.859883 8.546816 8.304104 6.880002 26 C 8.833395 8.752490 9.260606 7.711596 7.564471 27 C 9.279088 8.955482 9.525024 8.468302 7.842737 28 H 5.541752 5.743648 5.456230 6.314093 6.639992 29 H 7.790492 7.527648 7.866286 7.596339 7.127630 30 H 3.897562 3.669234 4.079050 3.700303 3.275133 31 H 9.480230 9.605702 10.016687 8.219228 8.493538 32 H 9.103236 8.871134 9.494958 7.924284 7.458811 33 H 9.324012 9.161377 9.603827 8.577813 8.279598 34 H 7.276686 7.600023 7.835793 6.212345 6.886199 35 H 7.009078 7.257968 7.626476 5.644867 6.197294 36 H 7.468206 7.424561 7.445234 7.771288 7.712758 37 H 3.214213 3.485682 3.219054 4.036761 4.430417 38 H 10.319748 9.893945 10.526855 9.501387 8.676459 39 O 4.469256 5.204684 5.359079 2.643167 4.438698 40 H 5.309124 6.071745 6.235954 3.367910 5.184003 41 H 5.063359 4.516782 5.310234 4.182972 2.860387 21 22 23 24 25 21 H 0.000000 22 H 4.281989 0.000000 23 H 2.472537 2.473617 0.000000 24 H 9.732033 8.296022 9.707949 0.000000 25 H 9.331579 8.071297 9.233432 1.751193 0.000000 26 C 9.453952 9.315905 10.155254 2.914661 3.408072 27 C 9.926250 9.378808 10.332105 2.168787 2.210211 28 H 5.694371 6.037586 5.544860 7.405707 6.078832 29 H 8.305847 7.859087 8.431467 3.816496 2.265744 30 H 4.675919 4.331742 4.943419 5.061338 4.755463 31 H 10.018812 10.226305 10.908120 3.916041 4.286377 32 H 9.798369 9.408717 10.438807 2.797407 3.821189 33 H 9.881267 9.603224 10.346827 3.042242 2.429811 34 H 7.745955 8.277317 8.662248 4.076659 3.791400 35 H 7.589620 7.992549 8.583857 4.100254 4.500542 36 H 7.762189 7.684190 7.722197 6.131045 4.518748 37 H 3.625148 4.044940 3.632338 6.981070 6.165098 38 H 10.990921 10.266808 11.334645 2.404683 2.716569 39 O 5.041011 6.169905 6.401686 7.545030 8.025138 40 H 5.824883 7.026104 7.278642 7.400002 7.971752 41 H 5.990171 5.152719 6.359309 6.708398 7.456064 26 27 28 29 30 26 C 0.000000 27 C 1.528280 0.000000 28 H 7.609154 7.233012 0.000000 29 H 4.065895 3.194685 4.276051 0.000000 30 H 5.221139 5.457561 4.271382 4.287884 0.000000 31 H 1.091097 2.187090 8.176029 4.661365 6.027607 32 H 1.094144 2.157453 8.369565 4.899224 5.536511 33 H 2.146809 1.093472 6.728876 2.621171 5.590225 34 H 2.169751 2.791580 5.872353 3.209338 3.951220 35 H 2.202060 3.418464 6.938833 4.588805 3.869980 36 H 6.360092 5.627952 2.472131 2.455079 4.931307 37 H 7.144158 7.155161 2.485603 4.944919 2.447295 38 H 2.188086 1.090999 8.189915 4.018840 6.473143 39 O 6.707899 7.762316 8.013631 7.931968 4.259523 40 H 6.263593 7.448313 8.411557 7.934263 4.654623 41 H 6.866051 7.641049 8.377366 7.955466 4.221440 31 32 33 34 35 31 H 0.000000 32 H 1.761677 0.000000 33 H 2.468780 3.049934 0.000000 34 H 2.468527 3.064128 2.630753 0.000000 35 H 2.647917 2.467850 3.780785 1.768586 0.000000 36 H 6.846978 7.236500 4.929934 4.961104 6.407717 37 H 7.826981 7.674302 6.971574 5.455522 5.899974 38 H 2.594092 2.485524 1.761072 3.815535 4.303409 39 O 7.189240 6.596190 8.154483 5.848634 4.594099 40 H 6.641697 6.116296 7.861486 5.537222 4.151053 41 H 7.632770 6.499666 8.261304 6.542890 5.219857 36 37 38 39 40 36 H 0.000000 37 H 4.285915 0.000000 38 H 6.436433 8.193168 0.000000 39 O 8.863804 5.801721 8.655220 0.000000 40 H 9.043338 6.348369 8.299113 0.960010 0.000000 41 H 9.100868 6.116115 8.401158 2.594667 3.094646 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3888211 0.1884277 0.1410292 Leave Link 202 at Wed Feb 28 19:36:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.7921015450 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027775528 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.7893239922 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3451 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 388.734 Ang**2 GePol: Cavity volume = 488.525 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145347627 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.7747892296 Hartrees. Leave Link 301 at Wed Feb 28 19:36:44 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40861 LenP2D= 88092. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.96D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 19:36:47 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:36:49 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000038 -0.000062 0.000066 Rot= 1.000000 0.000012 0.000002 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18363391457 Leave Link 401 at Wed Feb 28 19:36:57 2018, MaxMem= 3087007744 cpu: 91.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2131 1586. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-13 for 1207 1203. E= -1403.72052224366 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72052224366 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.86D-04 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72054004848 Delta-E= -0.000017804815 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72054004848 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.61D-04 DE=-1.78D-05 OVMax= 1.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 E= -1403.72054088585 Delta-E= -0.000000837376 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72054088585 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.364D+00 0.685D+00 Coeff: -0.490D-01 0.364D+00 0.685D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=7.80D-05 DE=-8.37D-07 OVMax= 5.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.10D+00 8.61D-01 E= -1403.72054095443 Delta-E= -0.000000068583 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72054095443 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 9.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.985D-01 0.327D+00 0.768D+00 Coeff: 0.315D-02-0.985D-01 0.327D+00 0.768D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=4.48D-05 DE=-6.86D-08 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.10D+00 1.01D+00 8.26D-01 E= -1403.72054097800 Delta-E= -0.000000023569 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72054097800 IErMin= 5 ErrMin= 9.98D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.508D-01 0.968D-01 0.287D+00 0.664D+00 Coeff: 0.299D-02-0.508D-01 0.968D-01 0.287D+00 0.664D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=2.72D-06 DE=-2.36D-08 OVMax= 9.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.10D+00 1.02D+00 8.38D-01 9.74D-01 E= -1403.72054097880 Delta-E= -0.000000000792 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72054097880 IErMin= 6 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.815D-02-0.703D-02 0.111D-01 0.312D+00 0.691D+00 Coeff: 0.889D-03-0.815D-02-0.703D-02 0.111D-01 0.312D+00 0.691D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=9.67D-07 DE=-7.92D-10 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.10D+00 1.02D+00 8.46D-01 1.04D+00 CP: 8.41D-01 E= -1403.72054097925 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72054097925 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.367D-02-0.159D-01-0.342D-01 0.321D-01 0.267D+00 Coeff-Com: 0.748D+00 Coeff: -0.553D-04 0.367D-02-0.159D-01-0.342D-01 0.321D-01 0.267D+00 Coeff: 0.748D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.77D-09 MaxDP=4.87D-07 DE=-4.54D-10 OVMax= 1.21D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.72054098 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 KE= 1.398824660845D+03 PE=-6.866638128965D+03 EE= 2.281318137911D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 8443.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45580936D+02 Leave Link 801 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:48:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:48:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40861 LenP2D= 88092. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 19:49:10 2018, MaxMem= 3087007744 cpu: 237.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:49:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:53:00 2018, MaxMem= 3087007744 cpu: 2758.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15570762D+00-2.96279433D-01 2.02654086D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000841505 0.000829487 0.000042529 2 6 0.000408386 0.000290437 0.000018944 3 6 0.000355406 0.000016359 -0.000055469 4 6 0.000417879 0.000250172 0.000047943 5 6 0.000286708 -0.000372207 -0.000103746 6 6 0.000350024 -0.000135206 0.000000076 7 6 0.000268808 -0.000474059 -0.000077615 8 8 -0.001235338 -0.000481181 -0.000775365 9 14 -0.001712302 0.000066537 -0.000498365 10 1 -0.000074045 -0.000041268 -0.000030996 11 6 0.000232350 0.000205849 0.000256950 12 6 0.000411067 0.000011125 0.000169283 13 6 -0.000252705 -0.000027724 -0.000125335 14 6 -0.000068186 -0.000037639 -0.000000234 15 6 -0.000155137 -0.000030784 -0.000198131 16 6 0.000217757 -0.000055077 0.000049500 17 6 0.000122486 -0.000044277 -0.000149073 18 6 0.000312640 -0.000054892 -0.000023001 19 1 -0.000013942 -0.000002037 0.000004778 20 1 -0.000026602 -0.000001855 -0.000024514 21 1 0.000030304 -0.000004921 0.000011941 22 1 0.000015638 -0.000003610 -0.000017649 23 1 0.000044555 -0.000005613 0.000000517 24 1 0.000051662 -0.000024617 -0.000005079 25 1 0.000023648 0.000021394 0.000012523 26 6 0.000453266 -0.000215510 0.000558889 27 6 0.000371614 -0.000227744 0.000706693 28 1 0.000016726 -0.000067638 -0.000012036 29 1 0.000029322 0.000004536 -0.000006649 30 1 0.000039606 0.000038590 0.000008925 31 1 0.000029700 -0.000025137 0.000071686 32 1 0.000065362 -0.000035307 0.000033092 33 1 0.000003283 -0.000000681 0.000079051 34 1 -0.000008164 0.000031123 0.000033740 35 1 0.000028012 0.000021658 0.000004049 36 1 0.000018528 -0.000051261 -0.000014490 37 1 0.000029524 -0.000016357 0.000002755 38 1 0.000044294 -0.000046607 0.000077631 39 8 -0.001751836 0.000614949 -0.000038184 40 1 -0.000180283 0.000066940 -0.000029746 41 1 -0.000041522 0.000014056 -0.000005818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751836 RMS 0.000334324 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:53:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 300 Point Number: 58 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.999691 -0.123769 -1.232671 2 6 1.888269 -0.376558 0.579086 3 6 2.933326 -0.821488 1.387464 4 6 0.664745 -0.074323 1.177766 5 6 2.761071 -0.942652 2.759559 6 6 0.484458 -0.209608 2.547043 7 6 1.537693 -0.636038 3.342620 8 8 -0.976719 0.010822 -1.935971 9 14 -2.458524 0.600887 -1.596043 10 1 -0.146939 0.507496 -1.877639 11 6 1.859416 -1.847338 -1.930774 12 6 3.813246 -0.008102 -1.636511 13 6 -2.746441 1.051625 0.186509 14 6 -3.370997 0.160768 1.063197 15 6 -2.351333 2.297950 0.680145 16 6 -3.599004 0.506436 2.388626 17 6 -2.567371 2.645114 2.006774 18 6 -3.197160 1.749060 2.860939 19 1 -3.694340 -0.806679 0.697164 20 1 -1.872596 3.014914 0.019931 21 1 -4.093681 -0.191266 3.052793 22 1 -2.253783 3.614876 2.371991 23 1 -3.377546 2.020903 3.893566 24 1 3.915059 0.772979 -2.391724 25 1 4.401914 0.307067 -0.775378 26 6 3.018380 -1.949027 -2.922662 27 6 4.238771 -1.364026 -2.212690 28 1 1.409543 -0.728424 4.413617 29 1 3.893199 -1.070946 0.949697 30 1 -0.159051 0.278638 0.570436 31 1 3.183666 -2.978599 -3.243839 32 1 2.795529 -1.358376 -3.816317 33 1 4.531161 -2.037006 -1.401956 34 1 1.971711 -2.581332 -1.130319 35 1 0.882076 -1.986205 -2.389850 36 1 3.585180 -1.278405 3.376526 37 1 -0.476150 0.033513 2.984688 38 1 5.096037 -1.264011 -2.880052 39 8 -3.483803 -0.631574 -1.931780 40 1 -3.198470 -1.255018 -2.603733 41 1 -2.714708 1.796476 -2.427121 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.74481 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. Point Number 59 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:53:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001412 -0.122029 -1.232590 2 6 0 1.890460 -0.374986 0.579176 3 6 0 2.935250 -0.821407 1.387132 4 6 0 0.667008 -0.072969 1.178029 5 6 0 2.762634 -0.944681 2.758981 6 6 0 0.486362 -0.210339 2.547064 7 6 0 1.539181 -0.638618 3.342194 8 8 0 -0.981730 0.008825 -1.939064 9 14 0 -2.462496 0.601055 -1.597200 10 1 0 -0.151678 0.504804 -1.879604 11 6 0 1.860662 -1.846220 -1.929392 12 6 0 3.815409 -0.007994 -1.635615 13 6 0 -2.747821 1.051483 0.185818 14 6 0 -3.371364 0.160562 1.063186 15 6 0 -2.352174 2.297781 0.679055 16 6 0 -3.597797 0.506134 2.388897 17 6 0 -2.566683 2.644871 2.005960 18 6 0 -3.195428 1.748752 2.860810 19 1 0 -3.695244 -0.806815 0.697450 20 1 0 -1.874304 3.014815 0.018297 21 1 0 -4.091701 -0.191607 3.053598 22 1 0 -2.252742 3.614642 2.370850 23 1 0 -3.374627 2.020539 3.893660 24 1 0 3.918298 0.771544 -2.392286 25 1 0 4.403400 0.308607 -0.774538 26 6 0 3.020883 -1.950227 -2.919579 27 6 0 4.240770 -1.365230 -2.208802 28 1 0 1.410659 -0.732816 4.412989 29 1 0 3.895098 -1.070664 0.949218 30 1 0 -0.156570 0.281172 0.570984 31 1 0 3.185702 -2.980380 -3.239128 32 1 0 2.799766 -1.360613 -3.814349 33 1 0 4.531426 -2.037134 -1.396557 34 1 0 1.971140 -2.579451 -1.127987 35 1 0 0.883833 -1.984796 -2.389670 36 1 0 3.586449 -1.281757 3.375621 37 1 0 -0.474230 0.032465 2.984903 38 1 0 5.099080 -1.266999 -2.875092 39 8 0 -3.490957 -0.629005 -1.931941 40 1 0 -3.209692 -1.251546 -2.606430 41 1 0 -2.717339 1.797456 -2.427525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832701 0.000000 3 C 2.867773 1.394155 0.000000 4 C 2.755744 1.395233 2.397666 0.000000 5 C 4.145944 2.415944 1.388151 2.766033 0.000000 6 C 4.072954 2.423052 2.777750 1.387717 2.401162 7 C 4.627004 2.797707 2.409292 2.400886 1.389478 8 O 3.068447 3.839052 5.205343 3.527223 6.082850 9 Si 4.536768 4.963617 6.329715 4.236744 6.976216 10 H 2.333955 3.315111 4.686099 3.217638 5.666630 11 C 1.864988 2.908321 3.633774 3.771644 4.858721 12 C 1.861725 2.957265 3.251665 4.222943 4.614997 13 C 5.093548 4.868593 6.103127 3.729602 6.400855 14 C 5.849544 5.311108 6.390820 4.046748 6.459350 15 C 5.335127 5.015337 6.179608 3.871032 6.403195 16 C 6.697828 5.845719 6.741409 4.471031 6.534287 17 C 6.245914 5.569684 6.532174 4.304519 6.469431 18 C 6.874801 5.965096 6.809012 4.590079 6.539377 19 H 6.053584 5.603620 6.666283 4.449576 6.780347 20 H 5.140592 5.096939 6.302548 4.163851 6.685069 21 H 7.449985 6.476314 7.249261 5.116360 6.901871 22 H 6.711580 6.024396 6.896483 4.852446 6.789113 23 H 7.731160 6.666744 7.360291 5.300211 6.909848 24 H 2.412015 3.775744 4.217567 4.902166 5.551264 25 H 2.482902 2.935082 2.846965 4.233054 4.092505 26 C 2.688412 4.000066 4.453013 5.084803 5.772682 27 C 2.741034 3.778540 3.864048 5.090417 5.200059 28 H 5.709168 3.880253 3.389400 3.384284 2.146733 29 H 3.040763 2.153943 1.084070 3.386490 2.138595 30 H 2.841186 2.149638 3.382473 1.082682 3.848609 31 H 3.687670 4.800540 5.111377 5.857315 6.348257 32 H 2.972699 4.593622 5.231109 5.579473 6.586580 33 H 3.177338 3.693367 3.431428 5.041841 4.646566 34 H 2.459833 2.789369 3.216528 3.647043 4.290391 35 H 2.461243 3.524036 4.452641 4.053464 5.578560 36 H 5.009283 3.393923 2.142445 3.848859 1.082837 37 H 4.892844 3.397837 3.860896 2.139704 3.388679 38 H 3.688403 4.798219 4.800757 6.123461 6.107835 39 O 5.559877 5.943895 7.235288 5.222046 7.823796 40 H 5.506256 6.076841 7.341244 5.544364 8.034331 41 H 5.232486 5.915367 7.304917 5.286995 8.028030 6 7 8 9 10 6 C 0.000000 7 C 1.387113 0.000000 8 O 4.725323 5.887773 0.000000 9 Si 5.150636 6.476714 1.631035 0.000000 10 H 4.529229 5.606567 0.968770 2.329999 0.000000 11 C 4.960188 5.417682 3.394183 4.978876 3.095046 12 C 5.349608 5.509763 4.806756 6.307496 4.007527 13 C 4.198526 5.585476 2.953191 1.861034 3.362259 14 C 4.149881 5.472296 3.840167 2.845650 4.375487 15 C 4.223436 5.554944 3.737912 2.841194 3.821478 16 C 4.149543 5.348624 5.081572 4.145707 5.485968 17 C 4.214986 5.424477 5.002403 4.143766 5.050718 18 C 4.182350 5.324264 5.564764 4.661357 5.769173 19 H 4.611148 5.867041 3.870354 2.960943 4.573665 20 H 4.729591 6.003978 3.696474 2.963449 3.587426 21 H 4.606038 5.655965 5.885471 4.991246 6.351791 22 H 4.707889 5.780347 5.761315 4.987095 5.670267 23 H 4.658044 5.614334 6.617675 5.744254 6.783468 24 H 6.094214 6.366554 4.979700 6.432399 4.110802 25 H 5.161931 5.103770 5.517754 6.921187 4.691311 26 C 6.271777 6.567005 4.562916 6.190733 4.144136 27 C 6.168275 6.216117 5.406967 7.012426 4.785290 28 H 2.146854 1.082586 6.828040 7.273438 6.600706 29 H 3.861703 3.385756 5.769828 7.049673 5.182734 30 H 2.135378 3.376565 2.656201 3.181295 2.460776 31 H 6.959855 7.176955 5.290841 6.886563 5.013274 32 H 6.866043 7.302497 4.437540 6.037822 3.991746 33 H 5.937328 5.776256 5.905518 7.477649 5.350350 34 H 4.617711 4.892437 4.009546 5.476578 3.818888 35 H 5.260990 5.924183 2.767290 4.302622 2.744186 36 H 3.383043 2.146171 7.125990 8.053798 6.691994 37 H 1.083233 2.152170 4.950108 5.027142 4.898017 38 H 7.196769 7.191828 6.283321 7.893040 5.630341 39 O 6.004651 7.288270 2.589034 1.637935 3.526903 40 H 6.426775 7.636335 2.645322 2.238075 3.600623 41 H 6.248318 7.572456 2.539711 1.478432 2.924685 11 12 13 14 15 11 C 0.000000 12 C 2.699337 0.000000 13 C 5.840284 6.893192 0.000000 14 C 6.352700 7.678649 1.397254 0.000000 15 C 6.459469 6.979498 1.397526 2.398751 0.000000 16 C 7.346834 8.450837 2.423515 1.388597 2.772208 17 C 7.433592 7.812162 2.425823 2.776351 1.388223 18 C 7.837979 8.512100 2.800379 2.405151 2.402616 19 H 6.232877 7.905139 2.147708 1.083735 3.382705 20 H 6.432195 6.651739 2.155404 3.388176 1.085863 21 H 7.937164 9.194826 3.402271 2.145845 3.855056 22 H 8.076706 8.123897 3.404299 3.859011 2.146201 23 H 8.733156 9.294323 3.883304 3.386903 3.384664 24 H 3.361670 1.091244 7.152770 8.090287 7.147122 25 H 3.527391 1.089690 7.253558 7.990375 7.190795 26 C 1.528856 2.460102 7.206365 7.821679 7.737279 27 C 2.444245 1.533482 7.772716 8.424876 8.076156 28 H 6.455073 6.549336 6.192387 5.906526 6.106201 29 H 3.609267 2.795886 7.015316 7.370914 7.102663 30 H 3.853168 4.552946 2.730625 3.254491 2.983131 31 H 2.181160 3.435530 7.949394 8.448108 8.595303 32 H 2.161202 2.758258 7.252259 8.011689 7.753516 33 H 2.730080 2.165003 8.064174 8.563544 8.395451 34 H 1.091825 3.204904 6.097406 6.391499 6.763419 35 H 1.088694 3.615312 5.388974 5.884851 6.182983 36 H 5.607149 5.175653 7.466045 7.472536 7.439879 37 H 5.755995 6.304905 3.747331 3.478906 3.738350 38 H 3.423039 2.183852 8.736040 9.449676 8.992265 39 O 5.488301 7.338695 2.803782 3.099758 4.084140 40 H 5.149807 7.200066 3.648824 3.935260 4.911973 41 H 5.872190 6.823751 2.717897 3.910528 3.167730 16 17 18 19 20 16 C 0.000000 17 C 2.405002 0.000000 18 C 1.388777 1.388927 0.000000 19 H 2.143438 3.860050 3.385390 0.000000 20 H 3.857934 2.137067 3.380558 4.287415 0.000000 21 H 1.082871 3.386566 2.146034 2.467203 4.940753 22 H 3.387081 1.082663 2.147153 4.942708 2.457136 23 H 2.146518 2.146153 1.082940 4.279309 4.272937 24 H 8.911893 8.056606 8.896912 8.366822 6.663138 25 H 8.606131 7.859476 8.545874 8.306561 6.881985 26 C 8.832924 8.751957 9.259474 7.713408 7.566083 27 C 9.278145 8.954695 9.523387 8.469856 7.844673 28 H 5.542254 5.746460 5.457424 6.315137 6.644474 29 H 7.791177 7.528381 7.866311 7.599099 7.130481 30 H 3.898392 3.668089 4.078205 3.704312 3.275496 31 H 9.478729 9.604392 10.014627 8.220003 8.494518 32 H 9.104604 8.872355 9.495696 7.927685 7.461935 33 H 9.321059 9.158681 9.600124 8.577683 8.279938 34 H 7.273401 7.596513 7.831811 6.211471 6.884563 35 H 7.008883 7.256820 7.625437 5.646760 6.196913 36 H 7.468840 7.426669 7.445997 7.773109 7.716993 37 H 3.215005 3.487313 3.219621 4.038783 4.433438 38 H 10.319363 9.894005 10.525883 9.503419 8.679500 39 O 4.468735 5.203807 5.358314 2.643302 4.437839 40 H 5.309742 6.072040 6.236402 3.368853 5.184041 41 H 5.063659 4.516260 5.310125 4.183778 2.859145 21 22 23 24 25 21 H 0.000000 22 H 4.281990 0.000000 23 H 2.472547 2.473608 0.000000 24 H 9.733724 8.297734 9.708751 0.000000 25 H 9.331215 8.070164 9.231494 1.751212 0.000000 26 C 9.453065 9.314908 10.153312 2.914005 3.408062 27 C 9.924733 9.377528 10.329460 2.168746 2.210270 28 H 5.693577 6.040796 5.545235 7.406963 6.078774 29 H 8.306029 7.859329 8.430550 3.815745 2.265412 30 H 4.676767 4.329604 4.941808 5.062211 4.754419 31 H 10.016799 10.224619 10.905218 3.915453 4.286541 32 H 9.799367 9.409446 10.438808 2.796331 3.820783 33 H 9.877660 9.600044 10.341991 3.042379 2.430185 34 H 7.742448 8.273441 8.657602 4.076645 3.792320 35 H 7.589508 7.990892 8.582390 4.099438 4.500633 36 H 7.761837 7.686379 7.722053 6.131469 4.518902 37 H 3.625055 4.046251 3.631884 6.982456 6.164489 38 H 10.989827 10.266431 11.332591 2.404789 2.716402 39 O 5.040616 6.168932 6.400878 7.554502 8.033652 40 H 5.825576 7.026297 7.279074 7.412623 7.984302 41 H 5.990655 5.151933 6.359180 6.714567 7.460158 26 27 28 29 30 26 C 0.000000 27 C 1.528250 0.000000 28 H 7.605357 7.228941 0.000000 29 H 4.062692 3.190509 4.276013 0.000000 30 H 5.221051 5.456597 4.271461 4.287952 0.000000 31 H 1.091098 2.187110 8.170509 4.657521 6.027061 32 H 1.094144 2.157381 8.367367 4.896467 5.537736 33 H 2.146831 1.093470 6.722444 2.615652 5.587760 34 H 2.169720 2.791722 5.867420 3.208245 3.949280 35 H 2.202040 3.418421 6.936942 4.588194 3.870726 36 H 6.355805 5.623245 2.472151 2.455047 4.931422 37 H 7.142114 7.152577 2.485536 4.944890 2.447400 38 H 2.188077 1.091003 8.185715 4.014158 6.472568 39 O 6.717523 7.771633 8.018400 7.940399 4.267457 40 H 6.277442 7.461931 8.419558 7.946911 4.665484 41 H 6.871276 7.646287 8.380649 7.959449 4.224655 31 32 33 34 35 31 H 0.000000 32 H 1.761668 0.000000 33 H 2.468958 3.049924 0.000000 34 H 2.468364 3.064103 2.630836 0.000000 35 H 2.647899 2.467816 3.780733 1.768528 0.000000 36 H 6.841113 7.233308 4.923135 4.957390 6.406010 37 H 7.823740 7.673952 6.966852 5.451404 5.899128 38 H 2.594073 2.485520 1.761081 3.815615 4.303391 39 O 7.198297 6.606959 8.162603 5.855346 4.602876 40 H 6.655091 6.130624 7.874379 5.548886 4.164323 41 H 7.637559 6.506545 8.265081 6.544306 5.222576 36 37 38 39 40 36 H 0.000000 37 H 4.285902 0.000000 38 H 6.431150 8.190845 0.000000 39 O 8.870511 5.806336 8.665178 0.000000 40 H 9.053915 6.355662 8.313129 0.960002 0.000000 41 H 9.104713 6.118914 8.407593 2.594571 3.093676 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3885999 0.1882980 0.1409357 Leave Link 202 at Wed Feb 28 19:53:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.4163920609 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027763557 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.4136157052 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3456 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.81D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 388.869 Ang**2 GePol: Cavity volume = 488.675 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145360030 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.3990797022 Hartrees. Leave Link 301 at Wed Feb 28 19:53:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40858 LenP2D= 88081. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.96D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 19:53:04 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:53:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000041 -0.000062 0.000067 Rot= 1.000000 0.000013 0.000001 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18371775243 Leave Link 401 at Wed Feb 28 19:53:11 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2138 1586. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-13 for 1224 1205. E= -1403.72063019944 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72063019944 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=6.14D-04 OVMax= 5.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1403.72064813924 Delta-E= -0.000017939800 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72064813924 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.62D-04 DE=-1.79D-05 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 E= -1403.72064898343 Delta-E= -0.000000844194 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72064898343 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.366D+00 0.683D+00 Coeff: -0.494D-01 0.366D+00 0.683D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=7.79D-05 DE=-8.44D-07 OVMax= 5.05D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.10D+00 8.56D-01 E= -1403.72064905329 Delta-E= -0.000000069864 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72064905329 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.975D-01 0.325D+00 0.770D+00 Coeff: 0.307D-02-0.975D-01 0.325D+00 0.770D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=4.40D-05 DE=-6.99D-08 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.10D+00 1.01D+00 8.29D-01 E= -1403.72064907692 Delta-E= -0.000000023629 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72064907692 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-10 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.509D-01 0.970D-01 0.290D+00 0.661D+00 Coeff: 0.298D-02-0.509D-01 0.970D-01 0.290D+00 0.661D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=2.70D-06 DE=-2.36D-08 OVMax= 9.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.10D+00 1.02D+00 8.42D-01 9.74D-01 E= -1403.72064907786 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72064907786 IErMin= 6 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.825D-02-0.686D-02 0.115D-01 0.309D+00 0.693D+00 Coeff: 0.896D-03-0.825D-02-0.686D-02 0.115D-01 0.309D+00 0.693D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=9.52D-07 DE=-9.35D-10 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.10D+00 1.02D+00 8.50D-01 1.04D+00 CP: 8.40D-01 E= -1403.72064907813 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72064907813 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-04 0.362D-02-0.158D-01-0.343D-01 0.316D-01 0.267D+00 Coeff-Com: 0.748D+00 Coeff: -0.505D-04 0.362D-02-0.158D-01-0.343D-01 0.316D-01 0.267D+00 Coeff: 0.748D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=4.70D-07 DE=-2.67D-10 OVMax= 1.24D-06 Error on total polarization charges = 0.00983 SCF Done: E(RM062X) = -1403.72064908 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 KE= 1.398822746820D+03 PE=-6.865883615005D+03 EE= 2.280941139404D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 20:04:57 2018, MaxMem= 3087007744 cpu: 8392.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:04:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45872554D+02 Leave Link 801 at Wed Feb 28 20:04:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:04:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:04:58 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:04:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:04:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40858 LenP2D= 88081. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 20:05:18 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:05:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:09:09 2018, MaxMem= 3087007744 cpu: 2762.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15378903D+00-2.97317703D-01 2.02264111D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000769739 0.000792879 0.000033129 2 6 0.000385298 0.000276903 0.000016040 3 6 0.000338555 0.000013493 -0.000061484 4 6 0.000398063 0.000239718 0.000051111 5 6 0.000279891 -0.000361147 -0.000107843 6 6 0.000341042 -0.000129491 0.000005710 7 6 0.000266275 -0.000457467 -0.000075668 8 8 -0.001185073 -0.000477618 -0.000715109 9 14 -0.001636503 0.000067550 -0.000480734 10 1 -0.000070946 -0.000040699 -0.000028680 11 6 0.000219623 0.000194655 0.000242614 12 6 0.000375129 0.000028512 0.000152059 13 6 -0.000246634 -0.000025065 -0.000123928 14 6 -0.000064253 -0.000036089 -0.000002252 15 6 -0.000149125 -0.000029065 -0.000194633 16 6 0.000218545 -0.000055026 0.000046827 17 6 0.000125725 -0.000044225 -0.000146201 18 6 0.000313211 -0.000055691 -0.000023239 19 1 -0.000013412 -0.000001914 0.000004481 20 1 -0.000025822 -0.000001746 -0.000024003 21 1 0.000030250 -0.000004952 0.000011523 22 1 0.000015936 -0.000003689 -0.000017213 23 1 0.000044465 -0.000005824 0.000000398 24 1 0.000046601 -0.000024076 -0.000007122 25 1 0.000020645 0.000024570 0.000009877 26 6 0.000447837 -0.000217843 0.000553492 27 6 0.000355662 -0.000206759 0.000701433 28 1 0.000017228 -0.000065206 -0.000011747 29 1 0.000027705 0.000004366 -0.000007541 30 1 0.000037530 0.000037063 0.000009356 31 1 0.000030518 -0.000025092 0.000072145 32 1 0.000064802 -0.000036746 0.000032519 33 1 0.000002335 0.000002295 0.000078688 34 1 -0.000009674 0.000030098 0.000031986 35 1 0.000027608 0.000020581 0.000002212 36 1 0.000018363 -0.000049629 -0.000015110 37 1 0.000029060 -0.000015548 0.000003607 38 1 0.000042766 -0.000044231 0.000077582 39 8 -0.001681066 0.000606713 -0.000059031 40 1 -0.000170046 0.000061697 -0.000029573 41 1 -0.000037855 0.000013742 -0.000005677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681066 RMS 0.000320552 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:09:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 300 Point Number: 59 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.001412 -0.122029 -1.232590 2 6 1.890460 -0.374986 0.579176 3 6 2.935250 -0.821407 1.387132 4 6 0.667008 -0.072969 1.178029 5 6 2.762634 -0.944681 2.758981 6 6 0.486362 -0.210339 2.547064 7 6 1.539181 -0.638618 3.342194 8 8 -0.981730 0.008825 -1.939064 9 14 -2.462496 0.601055 -1.597200 10 1 -0.151678 0.504804 -1.879604 11 6 1.860662 -1.846220 -1.929392 12 6 3.815409 -0.007994 -1.635615 13 6 -2.747821 1.051483 0.185818 14 6 -3.371364 0.160562 1.063186 15 6 -2.352174 2.297781 0.679055 16 6 -3.597797 0.506134 2.388897 17 6 -2.566683 2.644871 2.005960 18 6 -3.195428 1.748752 2.860810 19 1 -3.695244 -0.806815 0.697450 20 1 -1.874304 3.014815 0.018297 21 1 -4.091701 -0.191607 3.053598 22 1 -2.252742 3.614642 2.370850 23 1 -3.374627 2.020539 3.893660 24 1 3.918298 0.771544 -2.392286 25 1 4.403400 0.308607 -0.774538 26 6 3.020883 -1.950227 -2.919579 27 6 4.240770 -1.365230 -2.208802 28 1 1.410659 -0.732816 4.412989 29 1 3.895098 -1.070664 0.949218 30 1 -0.156570 0.281172 0.570984 31 1 3.185702 -2.980380 -3.239128 32 1 2.799766 -1.360613 -3.814349 33 1 4.531426 -2.037134 -1.396557 34 1 1.971140 -2.579451 -1.127987 35 1 0.883833 -1.984796 -2.389670 36 1 3.586449 -1.281757 3.375621 37 1 -0.474230 0.032465 2.984903 38 1 5.099080 -1.266999 -2.875092 39 8 -3.490957 -0.629005 -1.931941 40 1 -3.209692 -1.251546 -2.606430 41 1 -2.717339 1.797456 -2.427525 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.86126 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. Point Number 60 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:09:10 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.003046 -0.120301 -1.232525 2 6 0 1.892606 -0.373429 0.579253 3 6 0 2.937154 -0.821338 1.386751 4 6 0 0.669247 -0.071622 1.178320 5 6 0 2.764220 -0.946726 2.758356 6 6 0 0.488291 -0.211068 2.547117 7 6 0 1.540715 -0.641206 3.341762 8 8 0 -0.986726 0.006766 -1.942028 9 14 0 -2.466441 0.601233 -1.598360 10 1 0 -0.156395 0.502045 -1.881494 11 6 0 1.861887 -1.845121 -1.928035 12 6 0 3.817456 -0.007786 -1.634777 13 6 0 -2.749222 1.051351 0.185107 14 6 0 -3.371722 0.160357 1.063163 15 6 0 -2.353016 2.297616 0.677943 16 6 0 -3.596538 0.505820 2.389165 17 6 0 -2.565950 2.644620 2.005132 18 6 0 -3.193625 1.748427 2.860677 19 1 0 -3.696150 -0.806949 0.697727 20 1 0 -1.876028 3.014720 0.016631 21 1 0 -4.089648 -0.191964 3.054409 22 1 0 -2.251639 3.614393 2.369695 23 1 0 -3.371599 2.020148 3.893756 24 1 0 3.921327 0.770107 -2.393015 25 1 0 4.404755 0.310422 -0.773813 26 6 0 3.023455 -1.951485 -2.916404 27 6 0 4.242757 -1.366365 -2.204793 28 1 0 1.411854 -0.737216 4.412355 29 1 0 3.896966 -1.070382 0.948657 30 1 0 -0.154131 0.283695 0.571587 31 1 0 3.187876 -2.982243 -3.234208 32 1 0 2.804123 -1.363015 -3.812364 33 1 0 4.531650 -2.037088 -1.390949 34 1 0 1.970452 -2.577575 -1.125661 35 1 0 0.885616 -1.983405 -2.389610 36 1 0 3.587761 -1.285128 3.374639 37 1 0 -0.472268 0.031430 2.985183 38 1 0 5.102153 -1.269948 -2.869956 39 8 0 -3.498090 -0.626381 -1.932207 40 1 0 -3.220747 -1.248111 -2.609056 41 1 0 -2.719831 1.798462 -2.427939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832707 0.000000 3 C 2.867860 1.394186 0.000000 4 C 2.755642 1.395197 2.397691 0.000000 5 C 4.146022 2.415962 1.388138 2.766087 0.000000 6 C 4.072888 2.423004 2.777734 1.387731 2.401181 7 C 4.627007 2.797675 2.409265 2.400909 1.389486 8 O 3.075431 3.846031 5.211848 3.533406 6.088707 9 Si 4.542110 4.969231 6.335096 4.242077 6.981187 10 H 2.339158 3.319659 4.690716 3.220751 5.670727 11 C 1.865118 2.907458 3.632098 3.770561 4.856293 12 C 1.861868 2.956464 3.250605 4.222418 4.614167 13 C 5.095733 4.871541 6.106208 3.732756 6.404058 14 C 5.851247 5.313403 6.392993 4.049260 6.461355 15 C 5.335868 5.016924 6.181923 3.872691 6.406245 16 C 6.698059 5.846328 6.742055 4.471745 6.534940 17 C 6.245233 5.569603 6.532948 4.304426 6.471154 18 C 6.873997 5.964638 6.809009 4.589627 6.539896 19 H 6.056252 5.606796 6.669009 4.452905 6.782486 20 H 5.141591 5.098892 6.305497 4.165748 6.688948 21 H 7.450091 6.476625 7.249354 5.116763 6.901653 22 H 6.710162 6.023552 6.896771 4.851562 6.790707 23 H 7.729624 6.665358 7.359312 5.298823 6.909396 24 H 2.412336 3.775945 4.217573 4.902955 5.551849 25 H 2.482770 2.934167 2.846536 4.232116 4.092431 26 C 2.688851 3.998588 4.449925 5.083596 5.768852 27 C 2.741220 3.776248 3.860161 5.088398 5.195673 28 H 5.709182 3.880223 3.389379 3.384296 2.146742 29 H 3.040912 2.153987 1.084061 3.386508 2.138554 30 H 2.841030 2.149652 3.382548 1.082740 3.848723 31 H 3.687990 4.798554 5.107410 5.855392 6.342999 32 H 2.973488 4.593087 5.228950 5.579635 6.584015 33 H 3.176950 3.689717 3.425797 5.038091 4.639981 34 H 2.459813 2.787661 3.214203 3.644347 4.286646 35 H 2.461433 3.524231 4.451979 4.053623 5.577223 36 H 5.009402 3.393954 2.142449 3.848914 1.082838 37 H 4.892777 3.397799 3.860875 2.139727 3.388672 38 H 3.688811 4.796038 4.796668 6.121697 6.103138 39 O 5.568498 5.952396 7.243332 5.229707 7.830743 40 H 5.518587 6.089069 7.353118 5.555213 8.044860 41 H 5.236051 5.919028 7.308672 5.290384 8.031721 6 7 8 9 10 6 C 0.000000 7 C 1.387111 0.000000 8 O 4.730280 5.892899 0.000000 9 Si 5.155119 6.481185 1.631275 0.000000 10 H 4.531749 5.609778 0.968719 2.329446 0.000000 11 C 4.958214 5.415101 3.397687 4.982746 3.095936 12 C 5.349104 5.509148 4.814019 6.313446 4.014012 13 C 4.201700 5.588629 2.953346 1.861001 3.360852 14 C 4.152081 5.474172 3.839658 2.845630 4.373338 15 C 4.226148 5.558214 3.738849 2.841150 3.820986 16 C 4.150265 5.349250 5.081279 4.145669 5.483897 17 C 4.216289 5.426595 5.003229 4.143729 5.049995 18 C 4.182636 5.325013 5.565048 4.661315 5.767705 19 H 4.613552 5.868828 3.869291 2.960941 4.571183 20 H 4.732766 6.008030 3.697972 2.963394 3.587973 21 H 4.605999 5.655561 5.884895 4.991213 6.349430 22 H 4.708805 5.782472 5.762459 4.987057 5.670041 23 H 4.657307 5.614119 6.617983 5.744211 6.782012 24 H 6.095354 6.367635 4.987490 6.439222 4.118413 25 H 5.161320 5.103555 5.524944 6.926600 4.697634 26 C 6.269464 6.563535 4.567899 6.196174 4.147565 27 C 6.165337 6.212178 5.413135 7.018016 4.790409 28 H 2.146838 1.082586 6.832633 7.277452 6.603613 29 H 3.861678 3.385714 5.776396 7.055107 5.187679 30 H 2.135466 3.376657 2.662361 3.186892 2.462781 31 H 6.956356 7.171957 5.294450 6.891198 5.015401 32 H 6.865353 7.300598 4.443534 6.044745 3.996421 33 H 5.932239 5.769985 5.910456 7.481780 5.354026 34 H 4.613725 4.887952 4.011255 5.478529 3.818222 35 H 5.260259 5.922777 2.768894 4.306126 2.742523 36 H 3.383062 2.146186 7.131750 8.058687 6.696239 37 H 1.083227 2.152136 4.954057 5.030931 4.899572 38 H 7.193999 7.187808 6.290110 7.899486 5.636429 39 O 6.010663 7.294143 2.589965 1.637922 3.527442 40 H 6.435724 7.645396 2.647733 2.238427 3.603144 41 H 6.251515 7.575862 2.539673 1.478434 2.924124 11 12 13 14 15 11 C 0.000000 12 C 2.699268 0.000000 13 C 5.840997 6.896014 0.000000 14 C 6.352942 7.680589 1.397268 0.000000 15 C 6.459009 6.981281 1.397513 2.398757 0.000000 16 C 7.345715 8.451225 2.423513 1.388584 2.772212 17 C 7.431912 7.812303 2.425816 2.776353 1.388230 18 C 7.836041 8.511677 2.800371 2.405148 2.402615 19 H 6.234116 7.907814 2.147727 1.083734 3.382710 20 H 6.432091 6.654206 2.155382 3.388173 1.085859 21 H 7.935895 9.194818 3.402273 2.145834 3.855060 22 H 8.074520 8.123417 3.404291 3.859012 2.146207 23 H 8.730574 9.292993 3.883297 3.386898 3.384664 24 H 3.361088 1.091251 7.156957 8.093548 7.150625 25 H 3.527715 1.089696 7.255886 7.991908 7.191940 26 C 1.528865 2.459872 7.208342 7.822731 7.738258 27 C 2.444248 1.533471 7.774622 8.425599 8.077075 28 H 6.452172 6.548801 6.195413 5.908073 6.109851 29 H 3.607925 2.794561 7.018302 7.373036 7.104855 30 H 3.852830 4.552638 2.733707 3.257261 2.983669 31 H 2.181142 3.435396 7.950517 8.448175 8.595541 32 H 2.161234 2.757784 7.255934 8.014518 7.756234 33 H 2.730008 2.165085 8.064335 8.562402 8.394557 34 H 1.091823 3.205377 6.096108 6.389526 6.761128 35 H 1.088706 3.615043 5.389894 5.885770 6.182699 36 H 5.604514 5.174806 7.469243 7.474406 7.443188 37 H 5.754080 6.304547 3.750358 3.481037 3.741146 38 H 3.423063 2.183841 8.738759 9.451019 8.994144 39 O 5.496790 7.347676 2.803321 3.099543 4.083361 40 H 5.162691 7.212761 3.649275 3.935958 4.912179 41 H 5.875180 6.828452 2.717913 3.911028 3.167051 16 17 18 19 20 16 C 0.000000 17 C 2.405006 0.000000 18 C 1.388788 1.388919 0.000000 19 H 2.143419 3.860050 3.385384 0.000000 20 H 3.857933 2.137078 3.380556 4.287411 0.000000 21 H 1.082871 3.386568 2.146043 2.467184 4.940752 22 H 3.387087 1.082662 2.147145 4.942707 2.457153 23 H 2.146528 2.146144 1.082940 4.279300 4.272939 24 H 8.913887 8.058676 8.898366 8.370528 6.667384 25 H 8.606003 7.858864 8.544750 8.308948 6.883769 26 C 8.832424 8.751409 9.258299 7.715245 7.567749 27 C 9.277072 8.953768 9.521591 8.471353 7.846538 28 H 5.542782 5.749301 5.458623 6.316251 6.649029 29 H 7.791795 7.529055 7.866256 7.601827 7.133316 30 H 3.899114 3.666863 4.077241 3.708276 3.275882 31 H 9.477192 9.603061 10.012513 8.220817 8.495567 32 H 9.106040 8.873674 9.496501 7.931184 7.465225 33 H 9.317890 9.155746 9.596161 8.577441 8.280120 34 H 7.269986 7.592900 7.827699 6.210494 6.882878 35 H 7.008754 7.255735 7.624454 5.648742 6.196607 36 H 7.469458 7.428770 7.446731 7.774951 7.721263 37 H 3.215796 3.488950 3.220150 4.040885 4.436538 38 H 10.318862 9.893944 10.524764 9.505412 8.682498 39 O 4.468314 5.202977 5.357625 2.643556 4.436967 40 H 5.310339 6.072301 6.236822 3.369784 5.184036 41 H 5.063993 4.515727 5.310032 4.184633 2.857834 21 22 23 24 25 21 H 0.000000 22 H 4.281992 0.000000 23 H 2.472556 2.473598 0.000000 24 H 9.735282 8.299330 9.709421 0.000000 25 H 9.330731 8.068795 9.229358 1.751236 0.000000 26 C 9.452129 9.313885 10.151299 2.913275 3.408066 27 C 9.923073 9.376090 10.326625 2.168699 2.210330 28 H 5.692788 6.044017 5.545577 7.408274 6.078761 29 H 8.306130 7.859504 8.429532 3.815071 2.265254 30 H 4.677493 4.327387 4.940058 5.063084 4.753342 31 H 10.014724 10.222899 10.902224 3.914803 4.286722 32 H 9.800408 9.410270 10.438852 2.795157 3.820368 33 H 9.873827 9.596598 10.336857 3.042527 2.430589 34 H 7.738794 8.269464 8.652809 4.076649 3.793436 35 H 7.589457 7.989287 8.580968 4.098461 4.500754 36 H 7.761453 7.688550 7.721853 6.131972 4.519171 37 H 3.624932 4.047544 3.631339 6.983863 6.163866 38 H 10.988600 10.265913 11.330357 2.404921 2.716201 39 O 5.040337 6.167996 6.400153 7.563747 8.042042 40 H 5.826256 7.026455 7.279480 7.424897 7.996588 41 H 5.991187 5.151127 6.359070 6.720395 7.463922 26 27 28 29 30 26 C 0.000000 27 C 1.528220 0.000000 28 H 7.601474 7.224713 0.000000 29 H 4.059318 3.186130 4.275977 0.000000 30 H 5.221032 5.455604 4.271541 4.288018 0.000000 31 H 1.091099 2.187129 8.164822 4.653427 6.026562 32 H 1.094142 2.157305 8.365168 4.893594 5.539130 33 H 2.146857 1.093467 6.715737 2.609809 5.585170 34 H 2.169692 2.791940 5.862472 3.207162 3.947325 35 H 2.202019 3.418376 6.935174 4.587578 3.871629 36 H 6.351354 5.618334 2.472171 2.455017 4.931537 37 H 7.140082 7.149905 2.485468 4.944859 2.447508 38 H 2.188066 1.091008 8.181329 4.009253 6.471982 39 O 6.727190 7.780912 8.023297 7.948796 4.275428 40 H 6.291204 7.475380 8.427468 7.959318 4.676222 41 H 6.876484 7.651376 8.383920 7.963270 4.227824 31 32 33 34 35 31 H 0.000000 32 H 1.761656 0.000000 33 H 2.469139 3.049914 0.000000 34 H 2.468167 3.064072 2.631015 0.000000 35 H 2.647909 2.467749 3.780710 1.768466 0.000000 36 H 6.834980 7.230018 4.916014 4.953666 6.404354 37 H 7.820467 7.673713 6.961932 5.447277 5.898459 38 H 2.594049 2.485505 1.761090 3.815757 4.303363 39 O 7.207457 6.617818 8.170665 5.861964 4.611682 40 H 6.668469 6.144934 7.887073 5.560258 4.177443 41 H 7.642396 6.513497 8.268662 6.545561 5.225250 36 37 38 39 40 36 H 0.000000 37 H 4.285888 0.000000 38 H 6.425618 8.188431 0.000000 39 O 8.877265 5.811114 8.675121 0.000000 40 H 9.064311 6.362929 8.327016 0.959995 0.000000 41 H 9.108466 6.121751 8.413914 2.594475 3.092786 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3883822 0.1881711 0.1408444 Leave Link 202 at Wed Feb 28 20:09:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.0492308124 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027751786 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.0464556338 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 388.998 Ang**2 GePol: Cavity volume = 488.821 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145371110 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.0319185228 Hartrees. Leave Link 301 at Wed Feb 28 20:09:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40854 LenP2D= 88067. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.97D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 20:09:14 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:09:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000044 -0.000062 0.000069 Rot= 1.000000 0.000014 0.000001 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18379841314 Leave Link 401 at Wed Feb 28 20:09:22 2018, MaxMem= 3087007744 cpu: 87.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3379. Iteration 1 A*A^-1 deviation from orthogonality is 6.94D-15 for 2505 2182. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 1428 1203. E= -1403.72073396932 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72073396932 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=6.41D-04 OVMax= 5.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1403.72075209536 Delta-E= -0.000018126039 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72075209536 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.63D-04 DE=-1.81D-05 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72075294816 Delta-E= -0.000000852801 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72075294816 IErMin= 3 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-08 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.368D+00 0.681D+00 Coeff: -0.496D-01 0.368D+00 0.681D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=7.77D-05 DE=-8.53D-07 OVMax= 5.05D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.10D+00 8.52D-01 E= -1403.72075301916 Delta-E= -0.000000070993 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72075301916 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 9.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.964D-01 0.323D+00 0.770D+00 Coeff: 0.299D-02-0.964D-01 0.323D+00 0.770D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.32D-05 DE=-7.10D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 1.00D+00 8.31D-01 E= -1403.72075304292 Delta-E= -0.000000023765 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72075304292 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.508D-01 0.970D-01 0.291D+00 0.659D+00 Coeff: 0.297D-02-0.508D-01 0.970D-01 0.291D+00 0.659D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=2.68D-06 DE=-2.38D-08 OVMax= 9.59D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.45D-01 9.73D-01 E= -1403.72075304395 Delta-E= -0.000000001023 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72075304395 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.834D-02-0.671D-02 0.118D-01 0.308D+00 0.695D+00 Coeff: 0.903D-03-0.834D-02-0.671D-02 0.118D-01 0.308D+00 0.695D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=9.39D-07 DE=-1.02D-09 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.54D-01 1.04D+00 CP: 8.40D-01 E= -1403.72075304401 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72075304401 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04 0.357D-02-0.157D-01-0.343D-01 0.311D-01 0.267D+00 Coeff-Com: 0.748D+00 Coeff: -0.458D-04 0.357D-02-0.157D-01-0.343D-01 0.311D-01 0.267D+00 Coeff: 0.748D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=4.51D-07 DE=-6.37D-11 OVMax= 1.27D-06 Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1403.72075304 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0035 KE= 1.398820908640D+03 PE=-6.865146248547D+03 EE= 2.280572668340D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 20:21:07 2018, MaxMem= 3087007744 cpu: 8392.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:21:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46144594D+02 Leave Link 801 at Wed Feb 28 20:21:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:21:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:21:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:21:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:21:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40854 LenP2D= 88067. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 20:21:29 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:21:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:25:20 2018, MaxMem= 3087007744 cpu: 2760.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15203894D+00-2.98384523D-01 2.01953288D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000700753 0.000757207 0.000023943 2 6 0.000362633 0.000263633 0.000013090 3 6 0.000322078 0.000010971 -0.000067562 4 6 0.000378466 0.000229003 0.000054006 5 6 0.000273394 -0.000349639 -0.000111983 6 6 0.000332161 -0.000124336 0.000011109 7 6 0.000263908 -0.000440851 -0.000073987 8 8 -0.001136400 -0.000473749 -0.000658009 9 14 -0.001563067 0.000068360 -0.000463850 10 1 -0.000067947 -0.000040080 -0.000026526 11 6 0.000207676 0.000183578 0.000229114 12 6 0.000341173 0.000044437 0.000136651 13 6 -0.000240803 -0.000022301 -0.000122376 14 6 -0.000060535 -0.000034387 -0.000004052 15 6 -0.000143478 -0.000027234 -0.000190861 16 6 0.000219124 -0.000054874 0.000044396 17 6 0.000128628 -0.000044091 -0.000143052 18 6 0.000313565 -0.000056431 -0.000023116 19 1 -0.000012894 -0.000001787 0.000004217 20 1 -0.000025082 -0.000001598 -0.000023474 21 1 0.000030182 -0.000004986 0.000011125 22 1 0.000016207 -0.000003766 -0.000016760 23 1 0.000044363 -0.000006034 0.000000311 24 1 0.000041890 -0.000023581 -0.000008810 25 1 0.000017747 0.000027365 0.000007447 26 6 0.000442151 -0.000219537 0.000547884 27 6 0.000340291 -0.000186688 0.000695640 28 1 0.000017743 -0.000062768 -0.000011446 29 1 0.000026101 0.000004245 -0.000008476 30 1 0.000035434 0.000035475 0.000009767 31 1 0.000031231 -0.000024967 0.000072504 32 1 0.000064179 -0.000038025 0.000032044 33 1 0.000001491 0.000005057 0.000078186 34 1 -0.000011001 0.000029139 0.000030290 35 1 0.000027413 0.000019468 0.000000540 36 1 0.000018244 -0.000047933 -0.000015713 37 1 0.000028578 -0.000014824 0.000004445 38 1 0.000041261 -0.000041875 0.000077436 39 8 -0.001611980 0.000597619 -0.000079404 40 1 -0.000160508 0.000057356 -0.000029139 41 1 -0.000034370 0.000013425 -0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611980 RMS 0.000307325 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:25:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 300 Point Number: 60 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.003046 -0.120301 -1.232525 2 6 1.892606 -0.373429 0.579253 3 6 2.937154 -0.821338 1.386751 4 6 0.669247 -0.071622 1.178320 5 6 2.764220 -0.946726 2.758356 6 6 0.488291 -0.211068 2.547117 7 6 1.540715 -0.641206 3.341762 8 8 -0.986726 0.006766 -1.942028 9 14 -2.466441 0.601233 -1.598360 10 1 -0.156395 0.502045 -1.881494 11 6 1.861887 -1.845121 -1.928035 12 6 3.817456 -0.007786 -1.634777 13 6 -2.749222 1.051351 0.185107 14 6 -3.371722 0.160357 1.063163 15 6 -2.353016 2.297616 0.677943 16 6 -3.596538 0.505820 2.389165 17 6 -2.565950 2.644620 2.005132 18 6 -3.193625 1.748427 2.860677 19 1 -3.696150 -0.806949 0.697727 20 1 -1.876028 3.014720 0.016631 21 1 -4.089648 -0.191964 3.054409 22 1 -2.251639 3.614393 2.369695 23 1 -3.371599 2.020148 3.893756 24 1 3.921327 0.770107 -2.393015 25 1 4.404755 0.310422 -0.773813 26 6 3.023455 -1.951485 -2.916404 27 6 4.242757 -1.366365 -2.204793 28 1 1.411854 -0.737216 4.412355 29 1 3.896966 -1.070382 0.948657 30 1 -0.154131 0.283695 0.571587 31 1 3.187876 -2.982243 -3.234208 32 1 2.804123 -1.363015 -3.812364 33 1 4.531650 -2.037088 -1.390949 34 1 1.970452 -2.577575 -1.125661 35 1 0.885616 -1.983405 -2.389610 36 1 3.587761 -1.285128 3.374639 37 1 -0.472268 0.031430 2.985183 38 1 5.102153 -1.269948 -2.869956 39 8 -3.498090 -0.626381 -1.932207 40 1 -3.220747 -1.248111 -2.609056 41 1 -2.719831 1.798462 -2.427939 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 6.97771 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. Point Number 61 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:25:20 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.004587 -0.118586 -1.232480 2 6 0 1.894701 -0.371889 0.579315 3 6 0 2.939036 -0.821280 1.386319 4 6 0 0.671457 -0.070286 1.178638 5 6 0 2.765832 -0.948781 2.757682 6 6 0 0.490242 -0.211796 2.547204 7 6 0 1.542296 -0.643796 3.341323 8 8 0 -0.991704 0.004643 -1.944859 9 14 0 -2.470357 0.601419 -1.599523 10 1 0 -0.161087 0.499223 -1.883310 11 6 0 1.863091 -1.844042 -1.926702 12 6 0 3.819384 -0.007480 -1.633993 13 6 0 -2.750643 1.051230 0.184378 14 6 0 -3.372073 0.160155 1.063129 15 6 0 -2.353858 2.297456 0.676809 16 6 0 -3.595226 0.505496 2.389429 17 6 0 -2.565172 2.644360 2.004291 18 6 0 -3.191750 1.748085 2.860539 19 1 0 -3.697056 -0.807079 0.697996 20 1 0 -1.877768 3.014633 0.014937 21 1 0 -4.087519 -0.192338 3.055225 22 1 0 -2.250475 3.614130 2.368528 23 1 0 -3.368461 2.019728 3.893856 24 1 0 3.924149 0.768669 -2.393903 25 1 0 4.405976 0.312505 -0.773196 26 6 0 3.026095 -1.952801 -2.913138 27 6 0 4.244732 -1.367427 -2.200662 28 1 0 1.413134 -0.741616 4.411715 29 1 0 3.898798 -1.070100 0.948011 30 1 0 -0.151742 0.286200 0.572247 31 1 0 3.190190 -2.984185 -3.229079 32 1 0 2.808597 -1.365582 -3.810362 33 1 0 4.531835 -2.036868 -1.385135 34 1 0 1.969650 -2.575706 -1.123341 35 1 0 0.887427 -1.982040 -2.389671 36 1 0 3.589118 -1.288510 3.373576 37 1 0 -0.470265 0.030402 2.985532 38 1 0 5.105251 -1.272848 -2.864643 39 8 0 -3.505196 -0.623704 -1.932581 40 1 0 -3.231636 -1.244704 -2.611628 41 1 0 -2.722179 1.799492 -2.428365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832713 0.000000 3 C 2.867940 1.394218 0.000000 4 C 2.755551 1.395163 2.397715 0.000000 5 C 4.146096 2.415980 1.388126 2.766142 0.000000 6 C 4.072829 2.422957 2.777718 1.387744 2.401199 7 C 4.627011 2.797644 2.409237 2.400933 1.389494 8 O 3.082278 3.852865 5.218201 3.539485 6.094423 9 Si 4.547335 4.974776 6.340415 4.247395 6.986132 10 H 2.344230 3.324098 4.695207 3.223817 5.674715 11 C 1.865252 2.906605 3.630400 3.769528 4.853853 12 C 1.862000 2.955661 3.249549 4.221882 4.613332 13 C 5.097860 4.874471 6.109289 3.735923 6.407296 14 C 5.852862 5.315643 6.395137 4.051738 6.463369 15 C 5.336542 5.018482 6.184225 3.874347 6.409315 16 C 6.698180 5.846847 6.742636 4.472373 6.535564 17 C 6.244458 5.569451 6.533671 4.304274 6.472856 18 C 6.873077 5.964080 6.808927 4.589077 6.540370 19 H 6.058837 5.609922 6.671710 4.456208 6.784638 20 H 5.142547 5.100841 6.308448 4.167670 6.692857 21 H 7.450075 6.476830 7.249365 5.117062 6.901388 22 H 6.708650 6.022634 6.897001 4.850613 6.792270 23 H 7.727959 6.663849 7.358233 5.297311 6.908870 24 H 2.412642 3.776183 4.217637 4.903764 5.552492 25 H 2.482629 2.933289 2.846206 4.231172 4.092434 26 C 2.689319 3.997070 4.446713 5.082403 5.764894 27 C 2.741392 3.773860 3.856106 5.086310 5.191107 28 H 5.709196 3.880193 3.389358 3.384310 2.146750 29 H 3.041045 2.154029 1.084052 3.386524 2.138513 30 H 2.840889 2.149666 3.382623 1.082797 3.848837 31 H 3.688322 4.796483 5.103248 5.853443 6.337528 32 H 2.974375 4.592591 5.226736 5.579900 6.581395 33 H 3.176491 3.685878 3.419886 5.034173 4.633102 34 H 2.459791 2.785941 3.211871 3.641641 4.282889 35 H 2.461626 3.524496 4.451356 4.053922 5.575956 36 H 5.009512 3.393986 2.142452 3.848970 1.082839 37 H 4.892721 3.397761 3.860852 2.139750 3.388663 38 H 3.689227 4.793768 4.792398 6.119871 6.098233 39 O 5.577007 5.960866 7.251363 5.237403 7.837732 40 H 5.530663 6.101087 7.364786 5.565924 8.055227 41 H 5.239417 5.922552 7.312292 5.293705 8.035320 6 7 8 9 10 6 C 0.000000 7 C 1.387108 0.000000 8 O 4.735149 5.897911 0.000000 9 Si 5.159633 6.485669 1.631506 0.000000 10 H 4.534229 5.612914 0.968671 2.328886 0.000000 11 C 4.956286 5.412539 3.401150 4.986592 3.096784 12 C 5.348583 5.508521 4.821137 6.319240 4.020331 13 C 4.204940 5.591846 2.953449 1.860965 3.359441 14 C 4.154312 5.476087 3.839054 2.845614 4.371145 15 C 4.228903 5.561530 3.739732 2.841092 3.820483 16 C 4.150958 5.349870 5.080869 4.145633 5.481756 17 C 4.217575 5.428713 5.003968 4.143679 5.049226 18 C 4.182867 5.325733 5.565217 4.661266 5.766166 19 H 4.615994 5.870660 3.868139 2.960954 4.568659 20 H 4.736000 6.012137 3.699453 2.963316 3.588540 21 H 4.605905 5.655129 5.884192 4.991187 6.346988 22 H 4.709688 5.784581 5.763524 4.987004 5.669772 23 H 4.656475 5.613839 6.618167 5.744163 6.780474 24 H 6.096520 6.368759 4.995096 6.445830 4.125828 25 H 5.160709 5.103376 5.531955 6.931828 4.703752 26 C 6.267135 6.559988 4.572949 6.201662 4.151036 27 C 6.162297 6.208092 5.419251 7.023543 4.795450 28 H 2.146822 1.082585 6.837118 7.281499 6.606451 29 H 3.861652 3.385672 5.782801 7.060456 5.192477 30 H 2.135556 3.376750 2.668451 3.192479 2.464797 31 H 6.952791 7.166809 5.298165 6.895926 5.017597 32 H 6.864738 7.298705 4.449709 6.051798 4.001256 33 H 5.926943 5.763454 5.915281 7.485801 5.357561 34 H 4.609731 4.883455 4.012819 5.480378 3.817432 35 H 5.259682 5.921490 2.770542 4.309676 2.740885 36 H 3.383081 2.146200 7.137362 8.063547 6.700364 37 H 1.083220 2.152100 4.957955 5.034795 4.901123 38 H 7.191121 7.183618 6.296893 7.905900 5.642479 39 O 6.016782 7.300113 2.590871 1.637909 3.527954 40 H 6.444596 7.654354 2.650046 2.238766 3.605551 41 H 6.254695 7.579229 2.539647 1.478436 2.923521 11 12 13 14 15 11 C 0.000000 12 C 2.699207 0.000000 13 C 5.841730 6.898739 0.000000 14 C 6.353176 7.682424 1.397281 0.000000 15 C 6.458555 6.982940 1.397500 2.398763 0.000000 16 C 7.344559 8.451480 2.423509 1.388571 2.772217 17 C 7.430207 7.812293 2.425809 2.776356 1.388238 18 C 7.834058 8.511100 2.800361 2.405145 2.402613 19 H 6.235349 7.910399 2.147746 1.083733 3.382716 20 H 6.432007 6.656552 2.155359 3.388171 1.085854 21 H 7.934576 9.194676 3.402273 2.145824 3.855064 22 H 8.072303 8.122772 3.404282 3.859015 2.146214 23 H 8.727929 9.291491 3.883287 3.386892 3.384663 24 H 3.360431 1.091259 7.161021 8.096679 7.154007 25 H 3.528106 1.089702 7.258089 7.993332 7.192906 26 C 1.528876 2.459633 7.210375 7.823800 7.739270 27 C 2.444265 1.533457 7.776477 8.426243 8.077908 28 H 6.449289 6.548250 6.198526 5.909690 6.113568 29 H 3.606531 2.793244 7.021271 7.375117 7.107016 30 H 3.852562 4.552317 2.736786 3.259967 2.984191 31 H 2.181124 3.435252 7.951714 8.448267 8.595822 32 H 2.161269 2.757301 7.259757 8.017448 7.759091 33 H 2.729958 2.165164 8.064379 8.561114 8.393494 34 H 1.091822 3.205942 6.094749 6.387456 6.758770 35 H 1.088718 3.614736 5.390919 5.886780 6.182501 36 H 5.601851 5.173955 7.472479 7.476295 7.446520 37 H 5.752229 6.304168 3.753489 3.483240 3.744016 38 H 3.423098 2.183829 8.741450 9.452298 8.995958 39 O 5.505250 7.356519 2.802904 3.099425 4.082606 40 H 5.175382 7.225191 3.649701 3.936647 4.912353 41 H 5.878071 6.832879 2.717928 3.911562 3.166344 16 17 18 19 20 16 C 0.000000 17 C 2.405012 0.000000 18 C 1.388800 1.388910 0.000000 19 H 2.143401 3.860052 3.385378 0.000000 20 H 3.857933 2.137091 3.380554 4.287407 0.000000 21 H 1.082870 3.386570 2.146053 2.467164 4.940750 22 H 3.387093 1.082662 2.147137 4.942708 2.457173 23 H 2.146537 2.146135 1.082941 4.279291 4.272940 24 H 8.915746 8.060621 8.899687 8.374102 6.671514 25 H 8.605735 7.858046 8.543439 8.311258 6.885353 26 C 8.831893 8.750844 9.257078 7.717107 7.569472 27 C 9.275868 8.952702 9.519634 8.472793 7.848334 28 H 5.543339 5.752169 5.459827 6.317440 6.653654 29 H 7.792341 7.529665 7.866117 7.604518 7.136133 30 H 3.899721 3.665557 4.076154 3.712186 3.276294 31 H 9.475620 9.601712 10.010343 8.221671 8.496685 32 H 9.107541 8.875090 9.497368 7.934781 7.468682 33 H 9.314509 9.152575 9.591943 8.577090 8.280150 34 H 7.266444 7.589189 7.823460 6.209419 6.881148 35 H 7.008696 7.254718 7.623531 5.650815 6.196385 36 H 7.470060 7.430861 7.447434 7.776815 7.725564 37 H 3.216587 3.490594 3.220642 4.043066 4.439722 38 H 10.318241 9.893758 10.523496 9.507364 8.685450 39 O 4.467994 5.202197 5.357017 2.643931 4.436084 40 H 5.310929 6.072537 6.237226 3.370718 5.183990 41 H 5.064363 4.515185 5.309957 4.185538 2.856453 21 22 23 24 25 21 H 0.000000 22 H 4.281994 0.000000 23 H 2.472565 2.473587 0.000000 24 H 9.736701 8.300806 9.709954 0.000000 25 H 9.330120 8.067187 9.227018 1.751266 0.000000 26 C 9.451143 9.312836 10.149212 2.912475 3.408084 27 C 9.921270 9.374494 10.323598 2.168645 2.210391 28 H 5.692008 6.047244 5.545886 7.409628 6.078781 29 H 8.306147 7.859608 8.428410 3.814460 2.265255 30 H 4.678089 4.325092 4.938166 5.063962 4.752232 31 H 10.012589 10.221145 10.899140 3.914094 4.286917 32 H 9.801490 9.411186 10.438934 2.793893 3.819943 33 H 9.869770 9.592888 10.331428 3.042686 2.431021 34 H 7.734996 8.265390 8.647873 4.076670 3.794739 35 H 7.589468 7.987742 8.579595 4.097329 4.500902 36 H 7.761037 7.690698 7.721595 6.132540 4.519539 37 H 3.624776 4.048820 3.630704 6.985286 6.163225 38 H 10.987237 10.265250 11.327938 2.405077 2.715968 39 O 5.040178 6.167099 6.399516 7.572760 8.050299 40 H 5.826941 7.026585 7.279874 7.436823 8.008611 41 H 5.991769 5.150301 6.358983 6.725880 7.467350 26 27 28 29 30 26 C 0.000000 27 C 1.528189 0.000000 28 H 7.597506 7.220327 0.000000 29 H 4.055767 3.181544 4.275941 0.000000 30 H 5.221081 5.454585 4.271623 4.288080 0.000000 31 H 1.091099 2.187146 8.158969 4.649078 6.026111 32 H 1.094140 2.157225 8.362966 4.890599 5.540691 33 H 2.146885 1.093465 6.708759 2.603641 5.582463 34 H 2.169668 2.792232 5.857512 3.206082 3.945356 35 H 2.201993 3.418329 6.933533 4.586951 3.872693 36 H 6.346736 5.613216 2.472191 2.454989 4.931652 37 H 7.138063 7.147149 2.485398 4.944826 2.447618 38 H 2.188054 1.091013 8.176755 4.004119 6.471385 39 O 6.736895 7.790147 8.028324 7.957149 4.283427 40 H 6.304880 7.488660 8.435303 7.971487 4.686840 41 H 6.881669 7.656310 8.387177 7.966920 4.230942 31 32 33 34 35 31 H 0.000000 32 H 1.761641 0.000000 33 H 2.469322 3.049902 0.000000 34 H 2.467935 3.064035 2.631287 0.000000 35 H 2.647946 2.467646 3.780716 1.768400 0.000000 36 H 6.828581 7.226626 4.908573 4.949931 6.402745 37 H 7.817164 7.673584 6.956820 5.443145 5.897971 38 H 2.594021 2.485478 1.761101 3.815962 4.303324 39 O 7.216715 6.628758 8.178668 5.868486 4.620514 40 H 6.681833 6.159220 7.899576 5.571350 4.190419 41 H 7.647275 6.520513 8.272044 6.546656 5.227881 36 37 38 39 40 36 H 0.000000 37 H 4.285872 0.000000 38 H 6.419836 8.185927 0.000000 39 O 8.884063 5.816056 8.685041 0.000000 40 H 9.074540 6.370186 8.340773 0.959990 0.000000 41 H 9.112121 6.124629 8.420112 2.594377 3.091967 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881682 0.1880472 0.1407553 Leave Link 202 at Wed Feb 28 20:25:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.6909627009 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027740223 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.6881886786 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.98D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 389.121 Ang**2 GePol: Cavity volume = 488.960 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145380775 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.6736506011 Hartrees. Leave Link 301 at Wed Feb 28 20:25:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40845 LenP2D= 88051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.97D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 20:25:24 2018, MaxMem= 3087007744 cpu: 29.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:25:25 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000047 -0.000061 0.000070 Rot= 1.000000 0.000015 0.000001 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18387617773 Leave Link 401 at Wed Feb 28 20:25:33 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 6.04D-15 for 3355 2854. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-13 for 1482 1203. E= -1403.72083373991 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72083373991 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=6.67D-04 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1403.72085210403 Delta-E= -0.000018364120 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72085210403 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.64D-04 DE=-1.84D-05 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72085296782 Delta-E= -0.000000863790 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72085296782 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.370D+00 0.680D+00 Coeff: -0.498D-01 0.370D+00 0.680D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=7.75D-05 DE=-8.64D-07 OVMax= 5.03D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.10D+00 8.48D-01 E= -1403.72085303994 Delta-E= -0.000000072124 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72085303994 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.954D-01 0.322D+00 0.771D+00 Coeff: 0.291D-02-0.954D-01 0.322D+00 0.771D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.24D-05 DE=-7.21D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.10D+00 9.99D-01 8.34D-01 E= -1403.72085306381 Delta-E= -0.000000023865 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72085306381 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.506D-01 0.969D-01 0.292D+00 0.658D+00 Coeff: 0.296D-02-0.506D-01 0.969D-01 0.292D+00 0.658D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=2.65D-06 DE=-2.39D-08 OVMax= 9.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.48D-01 9.73D-01 E= -1403.72085306484 Delta-E= -0.000000001036 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72085306484 IErMin= 6 ErrMin= 5.12D-07 ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-03-0.841D-02-0.661D-02 0.121D-01 0.306D+00 0.696D+00 Coeff: 0.908D-03-0.841D-02-0.661D-02 0.121D-01 0.306D+00 0.696D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=9.28D-07 DE=-1.04D-09 OVMax= 4.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.57D-01 1.04D+00 CP: 8.40D-01 E= -1403.72085306503 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72085306503 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.352D-02-0.156D-01-0.343D-01 0.308D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.414D-04 0.352D-02-0.156D-01-0.343D-01 0.308D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=4.31D-07 DE=-1.92D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1403.72085307 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0035 KE= 1.398819149060D+03 PE=-6.864426727504D+03 EE= 2.280213074777D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 20:37:17 2018, MaxMem= 3087007744 cpu: 8386.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:37:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46512008D+02 Leave Link 801 at Wed Feb 28 20:37:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:37:18 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:37:18 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:37:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:37:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40845 LenP2D= 88051. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 20:37:39 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:37:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:41:29 2018, MaxMem= 3087007744 cpu: 2755.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15045105D+00-2.99470752D-01 2.01709631D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000634813 0.000722379 0.000015025 2 6 0.000340360 0.000250714 0.000010070 3 6 0.000305965 0.000008848 -0.000073638 4 6 0.000359075 0.000218118 0.000056617 5 6 0.000267261 -0.000337771 -0.000116025 6 6 0.000323311 -0.000119673 0.000016212 7 6 0.000261800 -0.000424367 -0.000072376 8 8 -0.001089347 -0.000469698 -0.000604372 9 14 -0.001491994 0.000069132 -0.000447453 10 1 -0.000065099 -0.000039486 -0.000024554 11 6 0.000196599 0.000172545 0.000216422 12 6 0.000309115 0.000058910 0.000122951 13 6 -0.000235224 -0.000019534 -0.000120728 14 6 -0.000057066 -0.000032606 -0.000005653 15 6 -0.000138226 -0.000025255 -0.000186950 16 6 0.000219490 -0.000054662 0.000042182 17 6 0.000131209 -0.000043918 -0.000139699 18 6 0.000313692 -0.000057123 -0.000022741 19 1 -0.000012391 -0.000001664 0.000003981 20 1 -0.000024378 -0.000001438 -0.000022933 21 1 0.000030098 -0.000005021 0.000010742 22 1 0.000016448 -0.000003827 -0.000016291 23 1 0.000044247 -0.000006246 0.000000238 24 1 0.000037513 -0.000023071 -0.000010205 25 1 0.000014982 0.000029793 0.000005230 26 6 0.000436351 -0.000220650 0.000541984 27 6 0.000325567 -0.000167460 0.000689375 28 1 0.000018262 -0.000060335 -0.000011145 29 1 0.000024475 0.000004174 -0.000009603 30 1 0.000033421 0.000034016 0.000010303 31 1 0.000031854 -0.000024755 0.000072748 32 1 0.000063534 -0.000039164 0.000031620 33 1 0.000000787 0.000007603 0.000077770 34 1 -0.000012177 0.000028253 0.000028674 35 1 0.000027171 0.000018356 -0.000000997 36 1 0.000018163 -0.000046193 -0.000016291 37 1 0.000028095 -0.000014182 0.000005235 38 1 0.000039802 -0.000039542 0.000077196 39 8 -0.001544758 0.000587945 -0.000098807 40 1 -0.000151774 0.000053776 -0.000028697 41 1 -0.000031023 0.000013079 -0.000005416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544758 RMS 0.000294661 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:41:29 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 300 Point Number: 61 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.004587 -0.118586 -1.232480 2 6 1.894701 -0.371889 0.579315 3 6 2.939036 -0.821280 1.386319 4 6 0.671457 -0.070286 1.178638 5 6 2.765832 -0.948781 2.757682 6 6 0.490242 -0.211796 2.547204 7 6 1.542296 -0.643796 3.341323 8 8 -0.991704 0.004643 -1.944859 9 14 -2.470357 0.601419 -1.599523 10 1 -0.161087 0.499223 -1.883310 11 6 1.863091 -1.844042 -1.926702 12 6 3.819384 -0.007480 -1.633993 13 6 -2.750643 1.051230 0.184378 14 6 -3.372073 0.160155 1.063129 15 6 -2.353858 2.297456 0.676809 16 6 -3.595226 0.505496 2.389429 17 6 -2.565172 2.644360 2.004291 18 6 -3.191750 1.748085 2.860539 19 1 -3.697056 -0.807079 0.697996 20 1 -1.877768 3.014633 0.014937 21 1 -4.087519 -0.192338 3.055225 22 1 -2.250475 3.614130 2.368528 23 1 -3.368461 2.019728 3.893856 24 1 3.924149 0.768669 -2.393903 25 1 4.405976 0.312505 -0.773196 26 6 3.026095 -1.952801 -2.913138 27 6 4.244732 -1.367427 -2.200662 28 1 1.413134 -0.741616 4.411715 29 1 3.898798 -1.070100 0.948011 30 1 -0.151742 0.286200 0.572247 31 1 3.190190 -2.984185 -3.229079 32 1 2.808597 -1.365582 -3.810362 33 1 4.531835 -2.036868 -1.385135 34 1 1.969650 -2.575706 -1.123341 35 1 0.887427 -1.982040 -2.389671 36 1 3.589118 -1.288510 3.373576 37 1 -0.470265 0.030402 2.985532 38 1 5.105251 -1.272848 -2.864643 39 8 -3.505196 -0.623704 -1.932581 40 1 -3.231636 -1.244704 -2.611628 41 1 -2.722179 1.799492 -2.428365 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.09416 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. Point Number 62 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:41:29 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.006035 -0.116887 -1.232453 2 6 0 1.896741 -0.370367 0.579360 3 6 0 2.940893 -0.821231 1.385832 4 6 0 0.673633 -0.068965 1.178985 5 6 0 2.767470 -0.950842 2.756957 6 6 0 0.492215 -0.212524 2.547324 7 6 0 1.543926 -0.646386 3.340877 8 8 0 -0.996662 0.002456 -1.947558 9 14 0 -2.474239 0.601614 -1.600689 10 1 0 -0.165751 0.496338 -1.885057 11 6 0 1.864277 -1.842987 -1.925393 12 6 0 3.821192 -0.007077 -1.633258 13 6 0 -2.752086 1.051121 0.183629 14 6 0 -3.372417 0.159955 1.063084 15 6 0 -2.354701 2.297302 0.675655 16 6 0 -3.593862 0.505160 2.389691 17 6 0 -2.564349 2.644092 2.003439 18 6 0 -3.189801 1.747725 2.860399 19 1 0 -3.697963 -0.807204 0.698257 20 1 0 -1.879525 3.014554 0.013215 21 1 0 -4.085315 -0.192729 3.056049 22 1 0 -2.249249 3.613852 2.367352 23 1 0 -3.365211 2.019277 3.893962 24 1 0 3.926765 0.767235 -2.394939 25 1 0 4.407059 0.314849 -0.772682 26 6 0 3.028804 -1.954174 -2.909781 27 6 0 4.246694 -1.368414 -2.196412 28 1 0 1.414504 -0.746008 4.411071 29 1 0 3.900589 -1.069814 0.947270 30 1 0 -0.149409 0.288687 0.572966 31 1 0 3.192645 -2.986203 -3.223744 32 1 0 2.813188 -1.368309 -3.808340 33 1 0 4.531985 -2.036473 -1.379117 34 1 0 1.968740 -2.573846 -1.121028 35 1 0 0.889268 -1.980707 -2.389852 36 1 0 3.590525 -1.291893 3.372430 37 1 0 -0.468221 0.029382 2.985952 38 1 0 5.108375 -1.275695 -2.859156 39 8 0 -3.512270 -0.620974 -1.933063 40 1 0 -3.242369 -1.241310 -2.614175 41 1 0 -2.724378 1.800546 -2.428802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832721 0.000000 3 C 2.868010 1.394249 0.000000 4 C 2.755472 1.395129 2.397740 0.000000 5 C 4.146162 2.415998 1.388113 2.766199 0.000000 6 C 4.072777 2.422909 2.777699 1.387759 2.401217 7 C 4.627015 2.797613 2.409209 2.400959 1.389502 8 O 3.088981 3.859546 5.224394 3.545456 6.099994 9 Si 4.552439 4.980244 6.345664 4.252689 6.991045 10 H 2.349168 3.328424 4.699568 3.226838 5.678592 11 C 1.865391 2.905762 3.628677 3.768547 4.851400 12 C 1.862122 2.954856 3.248488 4.221335 4.612484 13 C 5.099926 4.877378 6.112365 3.739101 6.410567 14 C 5.854389 5.317824 6.397248 4.054178 6.465392 15 C 5.337152 5.020008 6.186511 3.875999 6.412401 16 C 6.698187 5.847270 6.743150 4.472912 6.536159 17 C 6.243589 5.569226 6.534339 4.304059 6.474537 18 C 6.872039 5.963418 6.808766 4.588424 6.540798 19 H 6.061334 5.612991 6.674381 4.459479 6.786803 20 H 5.143461 5.102783 6.311399 4.169619 6.696794 21 H 7.449936 6.476923 7.249292 5.117253 6.901076 22 H 6.707045 6.021640 6.897168 4.849598 6.793799 23 H 7.726164 6.662216 7.357048 5.295670 6.908268 24 H 2.412934 3.776453 4.217748 4.904593 5.553178 25 H 2.482480 2.932446 2.845963 4.230223 4.092503 26 C 2.689816 3.995512 4.443375 5.081225 5.760806 27 C 2.741549 3.771378 3.851882 5.084155 5.186360 28 H 5.709209 3.880163 3.389335 3.384326 2.146758 29 H 3.041152 2.154064 1.084042 3.386537 2.138476 30 H 2.840769 2.149680 3.382697 1.082854 3.848952 31 H 3.688666 4.794326 5.098889 5.851471 6.331844 32 H 2.975356 4.592132 5.224464 5.580268 6.578715 33 H 3.175963 3.681855 3.413697 5.030094 4.625929 34 H 2.459767 2.784209 3.209530 3.638927 4.279121 35 H 2.461821 3.524829 4.450768 4.054362 5.574756 36 H 5.009611 3.394017 2.142456 3.849028 1.082840 37 H 4.892676 3.397724 3.860827 2.139774 3.388654 38 H 3.689649 4.791410 4.787947 6.117983 6.093118 39 O 5.585395 5.969294 7.259372 5.245126 7.844758 40 H 5.542492 6.112909 7.376262 5.576515 8.065457 41 H 5.242576 5.925930 7.315767 5.296950 8.038820 6 7 8 9 10 6 C 0.000000 7 C 1.387104 0.000000 8 O 4.739930 5.902807 0.000000 9 Si 5.164173 6.490164 1.631731 0.000000 10 H 4.536673 5.615977 0.968626 2.328318 0.000000 11 C 4.954408 5.409997 3.404574 4.990414 3.097593 12 C 5.348043 5.507874 4.828105 6.324874 4.026481 13 C 4.208247 5.595128 2.953502 1.860926 3.358031 14 C 4.156572 5.478043 3.838357 2.845605 4.368912 15 C 4.231702 5.564890 3.740566 2.841018 3.819975 16 C 4.151620 5.350484 5.080344 4.145599 5.479552 17 C 4.218845 5.430829 5.004624 4.143618 5.048417 18 C 4.183042 5.326425 5.565274 4.661212 5.764563 19 H 4.618472 5.872538 3.866900 2.960982 4.566097 20 H 4.739293 6.016298 3.700921 2.963217 3.589132 21 H 4.605755 5.654670 5.883363 4.991167 6.344471 22 H 4.710539 5.786671 5.764512 4.986937 5.669465 23 H 4.655546 5.613492 6.618229 5.744109 6.778860 24 H 6.097707 6.369916 5.002516 6.452219 4.133045 25 H 5.160094 5.103222 5.538783 6.936865 4.709662 26 C 6.264792 6.556363 4.578061 6.207194 4.154546 27 C 6.159158 6.203857 5.425311 7.029001 4.800409 28 H 2.146806 1.082585 6.841497 7.285579 6.609225 29 H 3.861623 3.385632 5.789029 7.065706 5.197118 30 H 2.135646 3.376844 2.674473 3.198052 2.466832 31 H 6.949161 7.161512 5.301983 6.900747 5.019860 32 H 6.864198 7.296814 4.456058 6.058977 4.006246 33 H 5.921441 5.756664 5.919990 7.489711 5.360954 34 H 4.605732 4.878951 4.014237 5.482125 3.816520 35 H 5.259261 5.920324 2.772235 4.313275 2.739276 36 H 3.383099 2.146215 7.142822 8.068373 6.704368 37 H 1.083213 2.152062 4.961804 5.038734 4.902679 38 H 7.188135 7.179257 6.303662 7.912273 5.648485 39 O 6.023006 7.306176 2.591748 1.637896 3.528438 40 H 6.453417 7.663236 2.652269 2.239094 3.607853 41 H 6.257855 7.582552 2.539631 1.478438 2.922873 11 12 13 14 15 11 C 0.000000 12 C 2.699153 0.000000 13 C 5.842486 6.901366 0.000000 14 C 6.353403 7.684151 1.397293 0.000000 15 C 6.458112 6.984475 1.397486 2.398770 0.000000 16 C 7.343366 8.451600 2.423504 1.388558 2.772222 17 C 7.428480 7.812131 2.425800 2.776360 1.388246 18 C 7.832031 8.510365 2.800347 2.405141 2.402610 19 H 6.236577 7.912892 2.147766 1.083732 3.382724 20 H 6.431949 6.658777 2.155335 3.388169 1.085849 21 H 7.933206 9.194396 3.402272 2.145814 3.855068 22 H 8.070059 8.121962 3.404273 3.859019 2.146221 23 H 8.725223 9.289815 3.883274 3.386887 3.384661 24 H 3.359701 1.091267 7.164960 8.099677 7.157267 25 H 3.528561 1.089709 7.260164 7.994641 7.193691 26 C 1.528890 2.459386 7.212466 7.824885 7.740318 27 C 2.444296 1.533438 7.778282 8.426807 8.078654 28 H 6.446428 6.547677 6.201726 5.911379 6.117350 29 H 3.605074 2.791924 7.024215 7.377151 7.109142 30 H 3.852371 4.551986 2.739857 3.262601 2.984692 31 H 2.181105 3.435099 7.952987 8.448386 8.596148 32 H 2.161305 2.756811 7.263727 8.020478 7.762086 33 H 2.729930 2.165239 8.064310 8.559685 8.392266 34 H 1.091820 3.206596 6.093334 6.385293 6.756352 35 H 1.088729 3.614392 5.392054 5.887882 6.182396 36 H 5.599158 5.173091 7.475753 7.478202 7.449874 37 H 5.750445 6.303768 3.756728 3.485517 3.746964 38 H 3.423143 2.183817 8.744110 9.453512 8.997705 39 O 5.513676 7.365217 2.802530 3.099404 4.081876 40 H 5.187896 7.237363 3.650113 3.937345 4.912504 41 H 5.880859 6.837023 2.717941 3.912129 3.165609 16 17 18 19 20 16 C 0.000000 17 C 2.405019 0.000000 18 C 1.388812 1.388901 0.000000 19 H 2.143382 3.860055 3.385373 0.000000 20 H 3.857933 2.137104 3.380552 4.287404 0.000000 21 H 1.082870 3.386573 2.146063 2.467145 4.940750 22 H 3.387100 1.082661 2.147129 4.942710 2.457196 23 H 2.146546 2.146125 1.082941 4.279282 4.272942 24 H 8.917466 8.062436 8.900868 8.377541 6.675527 25 H 8.605322 7.857019 8.541937 8.313486 6.886740 26 C 8.831332 8.750265 9.255813 7.718994 7.571252 27 C 9.274532 8.951495 9.517516 8.474175 7.850060 28 H 5.543927 5.755062 5.461036 6.318706 6.658347 29 H 7.792812 7.530206 7.865889 7.607165 7.138925 30 H 3.900206 3.664167 4.074939 3.716034 3.276732 31 H 9.474014 9.600345 10.008120 8.222566 8.497876 32 H 9.109103 8.876600 9.498295 7.938471 7.472304 33 H 9.310918 9.149170 9.587472 8.576632 8.280032 34 H 7.262780 7.585385 7.819097 6.208248 6.879380 35 H 7.008710 7.253773 7.622672 5.652982 6.196255 36 H 7.470648 7.432939 7.448105 7.778700 7.729894 37 H 3.217379 3.492248 3.221097 4.045326 4.442995 38 H 10.317498 9.893445 10.522077 9.509272 8.688355 39 O 4.467778 5.201467 5.356491 2.644430 4.435191 40 H 5.311532 6.072759 6.237631 3.371678 5.183908 41 H 5.064771 4.514636 5.309901 4.186493 2.855003 21 22 23 24 25 21 H 0.000000 22 H 4.281997 0.000000 23 H 2.472573 2.473576 0.000000 24 H 9.737979 8.302156 9.710345 0.000000 25 H 9.329375 8.065338 9.224469 1.751300 0.000000 26 C 9.450106 9.311761 10.147052 2.911609 3.408115 27 C 9.919323 9.372737 10.320378 2.168586 2.210452 28 H 5.691240 6.050475 5.546159 7.411014 6.078824 29 H 8.306076 7.859635 8.427178 3.813895 2.265400 30 H 4.678549 4.322716 4.936126 5.064846 4.751090 31 H 10.010394 10.219358 10.895964 3.913329 4.287126 32 H 9.802610 9.412192 10.439052 2.792545 3.819511 33 H 9.865493 9.588917 10.325705 3.042854 2.431477 34 H 7.731059 8.261225 8.642797 4.076706 3.796222 35 H 7.589543 7.986261 8.578273 4.096047 4.501074 36 H 7.760591 7.692820 7.721276 6.133157 4.519990 37 H 3.624585 4.050081 3.629975 6.986725 6.162563 38 H 10.985736 10.264438 11.325330 2.405257 2.715704 39 O 5.040140 6.166242 6.398967 7.581537 8.058413 40 H 5.827650 7.026698 7.280272 7.448409 8.020379 41 H 5.992402 5.149458 6.358919 6.731017 7.470437 26 27 28 29 30 26 C 0.000000 27 C 1.528158 0.000000 28 H 7.593451 7.215783 0.000000 29 H 4.052030 3.176742 4.275908 0.000000 30 H 5.221206 5.453546 4.271706 4.288136 0.000000 31 H 1.091100 2.187161 8.152954 4.644469 6.025714 32 H 1.094137 2.157140 8.360759 4.887471 5.542423 33 H 2.146918 1.093463 6.701513 2.597147 5.579646 34 H 2.169646 2.792596 5.852545 3.204997 3.943382 35 H 2.201964 3.418280 6.932020 4.586302 3.873924 36 H 6.341950 5.607889 2.472212 2.454966 4.931769 37 H 7.136059 7.144309 2.485326 4.944791 2.447730 38 H 2.188039 1.091018 8.171992 3.998752 6.470784 39 O 6.746632 7.799330 8.033478 7.965441 4.291445 40 H 6.318478 7.501783 8.443096 7.983430 4.697356 41 H 6.886825 7.661081 8.390420 7.970384 4.234004 31 32 33 34 35 31 H 0.000000 32 H 1.761624 0.000000 33 H 2.469507 3.049890 0.000000 34 H 2.467670 3.063994 2.631654 0.000000 35 H 2.648007 2.467510 3.780751 1.768330 0.000000 36 H 6.821914 7.223126 4.900811 4.946185 6.401183 37 H 7.813835 7.673564 6.951521 5.439013 5.897669 38 H 2.593990 2.485440 1.761114 3.816227 4.303273 39 O 7.226066 6.639773 8.186606 5.874911 4.629369 40 H 6.695194 6.173485 7.911904 5.582186 4.203267 41 H 7.652193 6.527588 8.275225 6.547590 5.230471 36 37 38 39 40 36 H 0.000000 37 H 4.285854 0.000000 38 H 6.413798 8.183333 0.000000 39 O 8.890899 5.821161 8.694931 0.000000 40 H 9.084626 6.377458 8.354407 0.959987 0.000000 41 H 9.115672 6.127547 8.426178 2.594280 3.091207 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3879581 0.1879264 0.1406685 Leave Link 202 at Wed Feb 28 20:41:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.3419093756 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027728875 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.3391364882 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3450 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 389.238 Ang**2 GePol: Cavity volume = 489.095 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145389033 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.3245975849 Hartrees. Leave Link 301 at Wed Feb 28 20:41:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40844 LenP2D= 88042. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.98D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 20:41:33 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:41:33 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000051 -0.000060 0.000072 Rot= 1.000000 0.000016 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18395112986 Leave Link 401 at Wed Feb 28 20:41:40 2018, MaxMem= 3087007744 cpu: 87.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35707500. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2711. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 1854 1298. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2711. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-13 for 1696 1203. E= -1403.72092968775 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72092968775 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.93D-04 OVMax= 5.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1403.72094835797 Delta-E= -0.000018670220 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72094835797 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.64D-04 DE=-1.87D-05 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72094923533 Delta-E= -0.000000877363 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72094923533 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 3.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.371D+00 0.679D+00 Coeff: -0.501D-01 0.371D+00 0.679D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=7.73D-05 DE=-8.77D-07 OVMax= 5.02D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 1.00D+00 1.10D+00 8.44D-01 E= -1403.72094930875 Delta-E= -0.000000073419 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72094930875 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.944D-01 0.321D+00 0.771D+00 Coeff: 0.285D-02-0.944D-01 0.321D+00 0.771D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.17D-05 DE=-7.34D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.10D+00 9.95D-01 8.36D-01 E= -1403.72094933292 Delta-E= -0.000000024167 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72094933292 IErMin= 5 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.503D-01 0.966D-01 0.293D+00 0.658D+00 Coeff: 0.295D-02-0.503D-01 0.966D-01 0.293D+00 0.658D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=2.63D-06 DE=-2.42D-08 OVMax= 9.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.10D+00 1.00D+00 8.51D-01 9.73D-01 E= -1403.72094933384 Delta-E= -0.000000000927 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72094933384 IErMin= 6 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 9.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-03-0.846D-02-0.653D-02 0.122D-01 0.306D+00 0.696D+00 Coeff: 0.913D-03-0.846D-02-0.653D-02 0.122D-01 0.306D+00 0.696D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=9.20D-07 DE=-9.27D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.60D-01 1.04D+00 CP: 8.40D-01 E= -1403.72094933404 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72094933404 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-04 0.347D-02-0.155D-01-0.342D-01 0.305D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.376D-04 0.347D-02-0.155D-01-0.342D-01 0.305D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=4.10D-07 DE=-1.95D-10 OVMax= 1.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.10D+00 1.01D+00 8.61D-01 1.07D+00 CP: 9.48D-01 9.70D-01 E= -1403.72094933408 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72094933408 IErMin= 8 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-04 0.213D-02-0.566D-02-0.147D-01-0.131D-01 0.494D-01 Coeff-Com: 0.301D+00 0.681D+00 Coeff: -0.915D-04 0.213D-02-0.566D-02-0.147D-01-0.131D-01 0.494D-01 Coeff: 0.301D+00 0.681D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.31D-09 MaxDP=1.58D-07 DE=-4.18D-11 OVMax= 3.54D-07 Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1403.72094933 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0035 KE= 1.398817461815D+03 PE=-6.863725766588D+03 EE= 2.279862757854D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 20:54:54 2018, MaxMem= 3087007744 cpu: 9446.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:54:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46894881D+02 Leave Link 801 at Wed Feb 28 20:54:54 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:54:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:54:55 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:54:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:54:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40844 LenP2D= 88042. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 20:55:15 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:55:15 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:59:05 2018, MaxMem= 3087007744 cpu: 2760.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14901470D+00-3.00566269D-01 2.01516254D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000571557 0.000688422 0.000006413 2 6 0.000318380 0.000238211 0.000007150 3 6 0.000290293 0.000007074 -0.000079714 4 6 0.000340119 0.000207502 0.000058843 5 6 0.000261537 -0.000325676 -0.000120217 6 6 0.000314567 -0.000115421 0.000021028 7 6 0.000259949 -0.000408086 -0.000070805 8 8 -0.001044027 -0.000465450 -0.000554206 9 14 -0.001423154 0.000069621 -0.000431783 10 1 -0.000062361 -0.000038863 -0.000022745 11 6 0.000186329 0.000161674 0.000204563 12 6 0.000278998 0.000072015 0.000110905 13 6 -0.000229819 -0.000016821 -0.000118933 14 6 -0.000053839 -0.000030857 -0.000007028 15 6 -0.000133318 -0.000023356 -0.000182954 16 6 0.000219631 -0.000054469 0.000040066 17 6 0.000133440 -0.000043702 -0.000136219 18 6 0.000313583 -0.000057767 -0.000022191 19 1 -0.000011883 -0.000001485 0.000003785 20 1 -0.000023708 -0.000001237 -0.000022401 21 1 0.000030008 -0.000005040 0.000010375 22 1 0.000016666 -0.000003856 -0.000015809 23 1 0.000044124 -0.000006447 0.000000200 24 1 0.000033476 -0.000022542 -0.000011355 25 1 0.000012293 0.000031896 0.000003180 26 6 0.000430599 -0.000221160 0.000536044 27 6 0.000311654 -0.000149218 0.000682842 28 1 0.000018773 -0.000057961 -0.000010777 29 1 0.000022857 0.000004129 -0.000010569 30 1 0.000031470 0.000032526 0.000010925 31 1 0.000032421 -0.000024532 0.000072846 32 1 0.000062858 -0.000040157 0.000031247 33 1 0.000000045 0.000010033 0.000077037 34 1 -0.000013196 0.000027422 0.000027042 35 1 0.000026963 0.000017153 -0.000002438 36 1 0.000018103 -0.000044427 -0.000016843 37 1 0.000027542 -0.000013592 0.000006065 38 1 0.000038319 -0.000037254 0.000076939 39 8 -0.001479377 0.000577398 -0.000117480 40 1 -0.000144055 0.000051542 -0.000027746 41 1 -0.000027816 0.000012759 -0.000005282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479377 RMS 0.000282557 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:59:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 300 Point Number: 62 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.006035 -0.116887 -1.232453 2 6 1.896741 -0.370367 0.579360 3 6 2.940893 -0.821231 1.385832 4 6 0.673633 -0.068965 1.178985 5 6 2.767470 -0.950842 2.756957 6 6 0.492215 -0.212524 2.547324 7 6 1.543926 -0.646386 3.340877 8 8 -0.996662 0.002456 -1.947558 9 14 -2.474239 0.601614 -1.600689 10 1 -0.165751 0.496338 -1.885057 11 6 1.864277 -1.842987 -1.925393 12 6 3.821192 -0.007077 -1.633258 13 6 -2.752086 1.051121 0.183629 14 6 -3.372417 0.159955 1.063084 15 6 -2.354701 2.297302 0.675655 16 6 -3.593862 0.505160 2.389691 17 6 -2.564349 2.644092 2.003439 18 6 -3.189801 1.747725 2.860399 19 1 -3.697963 -0.807204 0.698257 20 1 -1.879525 3.014554 0.013215 21 1 -4.085315 -0.192729 3.056049 22 1 -2.249249 3.613852 2.367352 23 1 -3.365211 2.019277 3.893962 24 1 3.926765 0.767235 -2.394939 25 1 4.407059 0.314849 -0.772682 26 6 3.028804 -1.954174 -2.909781 27 6 4.246694 -1.368414 -2.196412 28 1 1.414504 -0.746008 4.411071 29 1 3.900589 -1.069814 0.947270 30 1 -0.149409 0.288687 0.572966 31 1 3.192645 -2.986203 -3.223744 32 1 2.813188 -1.368309 -3.808340 33 1 4.531985 -2.036473 -1.379117 34 1 1.968740 -2.573846 -1.121028 35 1 0.889268 -1.980707 -2.389852 36 1 3.590525 -1.291893 3.372430 37 1 -0.468221 0.029382 2.985952 38 1 5.108375 -1.275695 -2.859156 39 8 -3.512270 -0.620974 -1.933063 40 1 -3.242369 -1.241310 -2.614175 41 1 -2.724378 1.800546 -2.428802 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.21061 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. Point Number 63 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:59:06 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.007383 -0.115207 -1.232448 2 6 0 1.898718 -0.368866 0.579388 3 6 0 2.942721 -0.821192 1.385287 4 6 0 0.675772 -0.067660 1.179360 5 6 0 2.769135 -0.952904 2.756178 6 6 0 0.494208 -0.213255 2.547480 7 6 0 1.545607 -0.648972 3.340424 8 8 0 -1.001594 0.000207 -1.950127 9 14 0 -2.478084 0.601818 -1.601856 10 1 0 -0.170385 0.493391 -1.886737 11 6 0 1.865444 -1.841960 -1.924108 12 6 0 3.822879 -0.006580 -1.632567 13 6 0 -2.753549 1.051025 0.182863 14 6 0 -3.372753 0.159759 1.063028 15 6 0 -2.355546 2.297154 0.674482 16 6 0 -3.592445 0.504813 2.389951 17 6 0 -2.563480 2.643815 2.002577 18 6 0 -3.187779 1.747347 2.860257 19 1 0 -3.698868 -0.807325 0.698510 20 1 0 -1.881300 3.014485 0.011469 21 1 0 -4.083036 -0.193138 3.056878 22 1 0 -2.247962 3.613559 2.366167 23 1 0 -3.361849 2.018795 3.894075 24 1 0 3.929179 0.765805 -2.396114 25 1 0 4.408001 0.317445 -0.772263 26 6 0 3.031580 -1.955602 -2.906333 27 6 0 4.248643 -1.369326 -2.192042 28 1 0 1.415967 -0.750387 4.410423 29 1 0 3.902335 -1.069523 0.946430 30 1 0 -0.147138 0.291152 0.573748 31 1 0 3.195240 -2.988294 -3.218207 32 1 0 2.817891 -1.371195 -3.806296 33 1 0 4.532100 -2.035902 -1.372903 34 1 0 1.967727 -2.571997 -1.118721 35 1 0 0.891140 -1.979413 -2.390151 36 1 0 3.591984 -1.295270 3.371197 37 1 0 -0.466137 0.028365 2.986448 38 1 0 5.111521 -1.278481 -2.853496 39 8 0 -3.519304 -0.618193 -1.933652 40 1 0 -3.252958 -1.237906 -2.616723 41 1 0 -2.726421 1.801625 -2.429249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832730 0.000000 3 C 2.868067 1.394279 0.000000 4 C 2.755407 1.395095 2.397765 0.000000 5 C 4.146219 2.416017 1.388100 2.766258 0.000000 6 C 4.072734 2.422860 2.777678 1.387774 2.401234 7 C 4.627018 2.797582 2.409179 2.400986 1.389510 8 O 3.095533 3.866066 5.230421 3.551316 6.105417 9 Si 4.557412 4.985624 6.350835 4.257954 6.995922 10 H 2.353967 3.332634 4.703796 3.229816 5.682359 11 C 1.865534 2.904927 3.626925 3.767621 4.848933 12 C 1.862235 2.954046 3.247417 4.220776 4.611614 13 C 5.101929 4.880258 6.115432 3.742286 6.413869 14 C 5.855825 5.319940 6.399323 4.056576 6.467424 15 C 5.337697 5.021500 6.188776 3.877645 6.415503 16 C 6.698080 5.847592 6.743592 4.473358 6.536724 17 C 6.242626 5.568925 6.534950 4.303782 6.476194 18 C 6.870884 5.962649 6.808521 4.587667 6.541178 19 H 6.063739 5.615996 6.677017 4.462711 6.788980 20 H 5.144332 5.104717 6.314347 4.171595 6.700757 21 H 7.449670 6.476899 7.249133 5.117330 6.900718 22 H 6.705347 6.020569 6.897270 4.848516 6.795289 23 H 7.724237 6.660453 7.355755 5.293897 6.907587 24 H 2.413214 3.776753 4.217897 4.905439 5.553897 25 H 2.482322 2.931635 2.845797 4.229264 4.092623 26 C 2.690340 3.993915 4.439908 5.080064 5.756588 27 C 2.741693 3.768805 3.847488 5.081938 5.181431 28 H 5.709222 3.880134 3.389312 3.384343 2.146766 29 H 3.041229 2.154094 1.084031 3.386546 2.138441 30 H 2.840674 2.149694 3.382770 1.082909 3.849068 31 H 3.689021 4.792087 5.094336 5.849480 6.325950 32 H 2.976429 4.591707 5.222129 5.580739 6.575972 33 H 3.175372 3.677655 3.407236 5.025862 4.618467 34 H 2.459741 2.782467 3.207178 3.636211 4.275343 35 H 2.462020 3.525229 4.450213 4.054947 5.573624 36 H 5.009696 3.394049 2.142459 3.849087 1.082841 37 H 4.892647 3.397686 3.860799 2.139800 3.388642 38 H 3.690078 4.788965 4.783313 6.116035 6.087792 39 O 5.593653 5.977667 7.267347 5.252865 7.851815 40 H 5.554085 6.124551 7.387569 5.587006 8.075574 41 H 5.245520 5.929152 7.319086 5.300113 8.042215 6 7 8 9 10 6 C 0.000000 7 C 1.387101 0.000000 8 O 4.744624 5.907588 0.000000 9 Si 5.168738 6.494667 1.631947 0.000000 10 H 4.539087 5.618971 0.968585 2.327743 0.000000 11 C 4.952581 5.407477 3.407955 4.994209 3.098364 12 C 5.347481 5.507201 4.834917 6.330341 4.032460 13 C 4.211620 5.598475 2.953509 1.860885 3.356626 14 C 4.158862 5.480041 3.837572 2.845603 4.366645 15 C 4.234545 5.568294 3.741352 2.840932 3.819467 16 C 4.152249 5.351093 5.079706 4.145569 5.477288 17 C 4.220098 5.432944 5.005199 4.143547 5.047573 18 C 4.183159 5.327086 5.565222 4.661154 5.762901 19 H 4.620984 5.874462 3.865576 2.961028 4.563503 20 H 4.742647 6.020510 3.702380 2.963096 3.589754 21 H 4.605546 5.654185 5.882411 4.991155 6.341883 22 H 4.711356 5.788740 5.765426 4.986858 5.669124 23 H 4.654518 5.613077 6.618171 5.744051 6.777174 24 H 6.098910 6.371097 5.009747 6.458387 4.140061 25 H 5.159468 5.103082 5.545423 6.941704 4.715361 26 C 6.262436 6.552661 4.583232 6.212765 4.158092 27 C 6.155920 6.199475 5.431310 7.034386 4.805282 28 H 2.146790 1.082585 6.845772 7.289691 6.611938 29 H 3.861591 3.385592 5.795074 7.070848 5.201595 30 H 2.135737 3.376939 2.680426 3.203603 2.468892 31 H 6.945471 7.156071 5.305901 6.905657 5.022188 32 H 6.863731 7.294924 4.462575 6.066275 4.011382 33 H 5.915743 5.749623 5.924583 7.493507 5.364206 34 H 4.601734 4.874442 4.015512 5.483772 3.815492 35 H 5.258999 5.919281 2.773979 4.316924 2.737704 36 H 3.383117 2.146231 7.148126 8.073161 6.708249 37 H 1.083206 2.152022 4.965609 5.042749 4.904248 38 H 7.185041 7.174724 6.310411 7.918600 5.654439 39 O 6.029328 7.312328 2.592597 1.637881 3.528892 40 H 6.462210 7.672071 2.654415 2.239413 3.610059 41 H 6.260992 7.585827 2.539625 1.478441 2.922176 11 12 13 14 15 11 C 0.000000 12 C 2.699105 0.000000 13 C 5.843268 6.903891 0.000000 14 C 6.353626 7.685767 1.397305 0.000000 15 C 6.457684 6.985885 1.397473 2.398778 0.000000 16 C 7.342139 8.451580 2.423496 1.388544 2.772226 17 C 7.426735 7.811814 2.425791 2.776366 1.388253 18 C 7.829964 8.509468 2.800331 2.405137 2.402606 19 H 6.237801 7.915288 2.147787 1.083732 3.382733 20 H 6.431921 6.660882 2.155312 3.388167 1.085845 21 H 7.931787 9.193975 3.402269 2.145804 3.855073 22 H 8.067791 8.120984 3.404264 3.859024 2.146229 23 H 8.722457 9.287961 3.883259 3.386881 3.384658 24 H 3.358903 1.091275 7.168774 8.102541 7.160402 25 H 3.529075 1.089717 7.262107 7.995830 7.194295 26 C 1.528907 2.459130 7.214614 7.825987 7.741401 27 C 2.444343 1.533416 7.780036 8.427293 8.079315 28 H 6.443589 6.547076 6.205015 5.913143 6.121199 29 H 3.603550 2.790589 7.027130 7.379135 7.111226 30 H 3.852263 4.551648 2.742914 3.265157 2.985172 31 H 2.181085 3.434939 7.954337 8.448535 8.596523 32 H 2.161344 2.756316 7.267839 8.023604 7.765217 33 H 2.729925 2.165310 8.064130 8.558118 8.390876 34 H 1.091817 3.207334 6.091868 6.383044 6.753880 35 H 1.088741 3.614014 5.393303 5.889082 6.182392 36 H 5.596433 5.172204 7.479061 7.480128 7.453247 37 H 5.748733 6.303346 3.760076 3.487869 3.749994 38 H 3.423198 2.183804 8.746736 9.454660 8.999382 39 O 5.522065 7.373763 2.802197 3.099480 4.081169 40 H 5.200253 7.249289 3.650521 3.938069 4.912639 41 H 5.883545 6.840880 2.717952 3.912731 3.164844 16 17 18 19 20 16 C 0.000000 17 C 2.405027 0.000000 18 C 1.388824 1.388891 0.000000 19 H 2.143363 3.860060 3.385367 0.000000 20 H 3.857933 2.137119 3.380550 4.287402 0.000000 21 H 1.082870 3.386576 2.146072 2.467125 4.940749 22 H 3.387108 1.082661 2.147121 4.942714 2.457221 23 H 2.146556 2.146115 1.082942 4.279272 4.272944 24 H 8.919045 8.064120 8.901907 8.380844 6.679423 25 H 8.604757 7.855780 8.540240 8.315624 6.887929 26 C 8.830741 8.749670 9.254503 7.720905 7.573093 27 C 9.273064 8.950148 9.515238 8.475498 7.851717 28 H 5.544549 5.757980 5.462250 6.320053 6.663110 29 H 7.793203 7.530677 7.865571 7.609763 7.141688 30 H 3.900562 3.662688 4.073589 3.719812 3.277197 31 H 9.472376 9.598963 10.005846 8.223504 8.499143 32 H 9.110725 8.878202 9.499280 7.942253 7.476090 33 H 9.307122 9.145538 9.582752 8.576070 8.279770 34 H 7.258998 7.581493 7.814617 6.206987 6.877581 35 H 7.008801 7.252910 7.621884 5.655245 6.196227 36 H 7.471222 7.435002 7.448743 7.780608 7.734249 37 H 3.218169 3.493913 3.221515 4.047664 4.446358 38 H 10.316632 9.893002 10.520503 9.511135 8.691210 39 O 4.467666 5.200788 5.356048 2.645051 4.434288 40 H 5.312167 6.072979 6.238052 3.372686 5.183790 41 H 5.065215 4.514079 5.309865 4.187499 2.853483 21 22 23 24 25 21 H 0.000000 22 H 4.281999 0.000000 23 H 2.472581 2.473564 0.000000 24 H 9.739111 8.303379 9.710589 0.000000 25 H 9.328489 8.063247 9.221706 1.751339 0.000000 26 C 9.449017 9.310660 10.144817 2.910681 3.408157 27 C 9.917230 9.370821 10.316965 2.168522 2.210512 28 H 5.690487 6.053709 5.546396 7.412423 6.078879 29 H 8.305913 7.859584 8.425834 3.813365 2.265675 30 H 4.678863 4.320257 4.933932 5.065741 4.749919 31 H 10.008141 10.217541 10.892700 3.912514 4.287347 32 H 9.803763 9.413286 10.439202 2.791119 3.819073 33 H 9.860998 9.584690 10.319692 3.043030 2.431956 34 H 7.726987 8.256972 8.637585 4.076758 3.797874 35 H 7.589686 7.984852 8.577009 4.094624 4.501270 36 H 7.760117 7.694911 7.720895 6.133809 4.520509 37 H 3.624359 4.051329 3.629152 6.988175 6.161874 38 H 10.984096 10.263475 11.322532 2.405460 2.715410 39 O 5.040224 6.165427 6.398508 7.590074 8.066375 40 H 5.828406 7.026801 7.280690 7.459666 8.031902 41 H 5.993085 5.148596 6.358880 6.735803 7.473177 26 27 28 29 30 26 C 0.000000 27 C 1.528128 0.000000 28 H 7.589313 7.211080 0.000000 29 H 4.048103 3.171722 4.275876 0.000000 30 H 5.221409 5.452492 4.271789 4.288189 0.000000 31 H 1.091101 2.187174 8.146781 4.639598 6.025378 32 H 1.094134 2.157052 8.358545 4.884203 5.544329 33 H 2.146954 1.093462 6.694004 2.590328 5.576728 34 H 2.169627 2.793030 5.847575 3.203902 3.941412 35 H 2.201930 3.418227 6.930639 4.585626 3.875330 36 H 6.336993 5.602349 2.472233 2.454949 4.931885 37 H 7.134074 7.141389 2.485252 4.944752 2.447844 38 H 2.188022 1.091023 8.167038 3.993148 6.470181 39 O 6.756394 7.808455 8.038760 7.973663 4.299473 40 H 6.332012 7.514762 8.450877 7.995163 4.707785 41 H 6.891948 7.665684 8.393644 7.973651 4.237006 31 32 33 34 35 31 H 0.000000 32 H 1.761604 0.000000 33 H 2.469694 3.049877 0.000000 34 H 2.467374 3.063946 2.632112 0.000000 35 H 2.648092 2.467340 3.780816 1.768256 0.000000 36 H 6.814982 7.219515 4.892734 4.942430 6.399667 37 H 7.810483 7.673655 6.946042 5.434886 5.897558 38 H 2.593956 2.485390 1.761127 3.816552 4.303209 39 O 7.235507 6.650853 8.194476 5.881239 4.638246 40 H 6.708569 6.187735 7.924077 5.592795 4.216007 41 H 7.657144 6.534711 8.278200 6.548365 5.233023 36 37 38 39 40 36 H 0.000000 37 H 4.285835 0.000000 38 H 6.407502 8.180651 0.000000 39 O 8.897768 5.826427 8.704782 0.000000 40 H 9.094598 6.384774 8.367928 0.959985 0.000000 41 H 9.119111 6.130506 8.432104 2.594186 3.090491 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3877523 0.1878088 0.1405841 Leave Link 202 at Wed Feb 28 20:59:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.0023935183 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027717745 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.9996217438 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3447 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 389.348 Ang**2 GePol: Cavity volume = 489.224 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145395984 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.9850821454 Hartrees. Leave Link 301 at Wed Feb 28 20:59:07 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40833 LenP2D= 88026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.98D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 20:59:09 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:59:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000054 -0.000060 0.000073 Rot= 1.000000 0.000017 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18402355295 Leave Link 401 at Wed Feb 28 20:59:17 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35645427. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1925 312. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-13 for 2068 1203. E= -1403.72102201153 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72102201153 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=7.18D-04 OVMax= 5.88D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 E= -1403.72104105071 Delta-E= -0.000019039183 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72104105071 IErMin= 2 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.64D-04 DE=-1.90D-05 OVMax= 1.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72104194402 Delta-E= -0.000000893308 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72104194402 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.371D+00 0.679D+00 Coeff: -0.502D-01 0.371D+00 0.679D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=7.68D-05 DE=-8.93D-07 OVMax= 5.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.11D+00 8.41D-01 E= -1403.72104201882 Delta-E= -0.000000074799 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72104201882 IErMin= 4 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.933D-01 0.320D+00 0.770D+00 Coeff: 0.278D-02-0.933D-01 0.320D+00 0.770D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.09D-05 DE=-7.48D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.11D+00 9.92D-01 8.38D-01 E= -1403.72104204325 Delta-E= -0.000000024427 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72104204325 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.503D-01 0.971D-01 0.295D+00 0.655D+00 Coeff: 0.294D-02-0.503D-01 0.971D-01 0.295D+00 0.655D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=2.66D-06 DE=-2.44D-08 OVMax= 9.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.11D+00 1.00D+00 8.54D-01 9.72D-01 E= -1403.72104204414 Delta-E= -0.000000000894 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72104204414 IErMin= 6 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-03-0.852D-02-0.641D-02 0.126D-01 0.304D+00 0.698D+00 Coeff: 0.919D-03-0.852D-02-0.641D-02 0.126D-01 0.304D+00 0.698D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=9.24D-07 DE=-8.94D-10 OVMax= 4.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.11D+00 1.00D+00 8.63D-01 1.04D+00 CP: 8.42D-01 E= -1403.72104204421 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72104204421 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.341D-02-0.155D-01-0.342D-01 0.302D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.333D-04 0.341D-02-0.155D-01-0.342D-01 0.302D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.97D-07 DE=-7.09D-11 OVMax= 1.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 1.11D+00 1.00D+00 8.64D-01 1.07D+00 CP: 9.50D-01 9.69D-01 E= -1403.72104204436 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72104204436 IErMin= 8 ErrMin= 4.14D-08 ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-04 0.213D-02-0.566D-02-0.148D-01-0.134D-01 0.486D-01 Coeff-Com: 0.302D+00 0.682D+00 Coeff: -0.918D-04 0.213D-02-0.566D-02-0.148D-01-0.134D-01 0.486D-01 Coeff: 0.302D+00 0.682D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=1.58D-07 DE=-1.47D-10 OVMax= 3.55D-07 Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1403.72104204 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0035 KE= 1.398815857912D+03 PE=-6.863043905250D+03 EE= 2.279521923148D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 21:12:25 2018, MaxMem= 3087007744 cpu: 9387.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:12:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47317427D+02 Leave Link 801 at Wed Feb 28 21:12:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:12:26 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:12:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40833 LenP2D= 88026. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 21:12:47 2018, MaxMem= 3087007744 cpu: 235.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:12:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:16:37 2018, MaxMem= 3087007744 cpu: 2759.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14771338D+00-3.01651058D-01 2.01356415D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000511231 0.000655384 -0.000002122 2 6 0.000297080 0.000226244 0.000004028 3 6 0.000274975 0.000005677 -0.000085743 4 6 0.000321225 0.000197077 0.000061463 5 6 0.000255936 -0.000313471 -0.000123824 6 6 0.000306007 -0.000111511 0.000025879 7 6 0.000258093 -0.000392041 -0.000069330 8 8 -0.001000361 -0.000461063 -0.000507692 9 14 -0.001356714 0.000070346 -0.000416696 10 1 -0.000059633 -0.000038240 -0.000021124 11 6 0.000176883 0.000151011 0.000192912 12 6 0.000250574 0.000084041 0.000100289 13 6 -0.000224427 -0.000014253 -0.000117195 14 6 -0.000050709 -0.000029077 -0.000008320 15 6 -0.000128693 -0.000021375 -0.000178866 16 6 0.000219524 -0.000054081 0.000038325 17 6 0.000135329 -0.000043403 -0.000132796 18 6 0.000313228 -0.000058409 -0.000021471 19 1 -0.000011430 -0.000001484 0.000003570 20 1 -0.000023091 -0.000001142 -0.000021809 21 1 0.000029863 -0.000005100 0.000010027 22 1 0.000016820 -0.000003972 -0.000015371 23 1 0.000043962 -0.000006672 0.000000102 24 1 0.000029712 -0.000022151 -0.000012189 25 1 0.000009762 0.000033715 0.000001384 26 6 0.000424757 -0.000221376 0.000529832 27 6 0.000298134 -0.000131802 0.000676084 28 1 0.000019355 -0.000055584 -0.000010570 29 1 0.000021599 0.000004005 -0.000011676 30 1 0.000029537 0.000031065 0.000011495 31 1 0.000032893 -0.000024088 0.000072938 32 1 0.000062220 -0.000041046 0.000031004 33 1 -0.000000693 0.000012265 0.000076344 34 1 -0.000014043 0.000026482 0.000025641 35 1 0.000026920 0.000015901 -0.000003693 36 1 0.000018134 -0.000042631 -0.000017393 37 1 0.000027202 -0.000013104 0.000006737 38 1 0.000037078 -0.000034995 0.000076516 39 8 -0.001416458 0.000566432 -0.000135072 40 1 -0.000137013 0.000050072 -0.000026522 41 1 -0.000024765 0.000012352 -0.000005095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416458 RMS 0.000271034 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:16:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 300 Point Number: 63 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.007383 -0.115207 -1.232448 2 6 1.898718 -0.368866 0.579388 3 6 2.942721 -0.821192 1.385287 4 6 0.675772 -0.067660 1.179360 5 6 2.769135 -0.952904 2.756178 6 6 0.494208 -0.213255 2.547480 7 6 1.545607 -0.648972 3.340424 8 8 -1.001594 0.000207 -1.950127 9 14 -2.478084 0.601818 -1.601856 10 1 -0.170385 0.493391 -1.886737 11 6 1.865444 -1.841960 -1.924108 12 6 3.822879 -0.006580 -1.632567 13 6 -2.753549 1.051025 0.182863 14 6 -3.372753 0.159759 1.063028 15 6 -2.355546 2.297154 0.674482 16 6 -3.592445 0.504813 2.389951 17 6 -2.563480 2.643815 2.002577 18 6 -3.187779 1.747347 2.860257 19 1 -3.698868 -0.807325 0.698510 20 1 -1.881300 3.014485 0.011469 21 1 -4.083036 -0.193138 3.056878 22 1 -2.247962 3.613559 2.366167 23 1 -3.361849 2.018795 3.894075 24 1 3.929179 0.765805 -2.396114 25 1 4.408001 0.317445 -0.772263 26 6 3.031580 -1.955602 -2.906333 27 6 4.248643 -1.369326 -2.192042 28 1 1.415967 -0.750387 4.410423 29 1 3.902335 -1.069523 0.946430 30 1 -0.147138 0.291152 0.573748 31 1 3.195240 -2.988294 -3.218207 32 1 2.817891 -1.371195 -3.806296 33 1 4.532100 -2.035902 -1.372903 34 1 1.967727 -2.571997 -1.118721 35 1 0.891140 -1.979413 -2.390151 36 1 3.591984 -1.295270 3.371197 37 1 -0.466137 0.028365 2.986448 38 1 5.111521 -1.278481 -2.853496 39 8 -3.519304 -0.618193 -1.933652 40 1 -3.252958 -1.237906 -2.616723 41 1 -2.726421 1.801625 -2.429249 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.32707 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. Point Number 64 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:16:38 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.008630 -0.113548 -1.232464 2 6 0 1.900629 -0.367387 0.579397 3 6 0 2.944518 -0.821159 1.384682 4 6 0 0.677867 -0.066375 1.179765 5 6 0 2.770828 -0.954962 2.755343 6 6 0 0.496220 -0.213988 2.547674 7 6 0 1.547341 -0.651548 3.339964 8 8 0 -1.006497 -0.002104 -1.952567 9 14 0 -2.481886 0.602031 -1.603025 10 1 0 -0.174983 0.490383 -1.888357 11 6 0 1.866595 -1.840963 -1.922848 12 6 0 3.824442 -0.005988 -1.631916 13 6 0 -2.755031 1.050942 0.182080 14 6 0 -3.373081 0.159566 1.062961 15 6 0 -2.356392 2.297012 0.673291 16 6 0 -3.590976 0.504456 2.390210 17 6 0 -2.562568 2.643529 2.001706 18 6 0 -3.185684 1.746951 2.860115 19 1 0 -3.699770 -0.807443 0.698758 20 1 0 -1.883091 3.014426 0.009700 21 1 0 -4.080682 -0.193565 3.057713 22 1 0 -2.246614 3.613252 2.364976 23 1 0 -3.358374 2.018280 3.894196 24 1 0 3.931393 0.764383 -2.397417 25 1 0 4.408798 0.320287 -0.771932 26 6 0 3.034425 -1.957083 -2.902797 27 6 0 4.250577 -1.370158 -2.187554 28 1 0 1.417530 -0.754745 4.409772 29 1 0 3.904033 -1.069227 0.945486 30 1 0 -0.144936 0.293591 0.574596 31 1 0 3.197979 -2.990454 -3.212471 32 1 0 2.822707 -1.374235 -3.804231 33 1 0 4.532177 -2.035155 -1.366494 34 1 0 1.966617 -2.570162 -1.116423 35 1 0 0.893048 -1.978169 -2.390568 36 1 0 3.593499 -1.298631 3.369875 37 1 0 -0.464013 0.027350 2.987021 38 1 0 5.114689 -1.281200 -2.847662 39 8 0 -3.526294 -0.615362 -1.934347 40 1 0 -3.263402 -1.234486 -2.619283 41 1 0 -2.728306 1.802728 -2.429705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832740 0.000000 3 C 2.868109 1.394309 0.000000 4 C 2.755359 1.395062 2.397789 0.000000 5 C 4.146267 2.416037 1.388086 2.766318 0.000000 6 C 4.072703 2.422810 2.777655 1.387789 2.401251 7 C 4.627021 2.797551 2.409149 2.401014 1.389518 8 O 3.101928 3.872422 5.236277 3.557066 6.110691 9 Si 4.562247 4.990909 6.355920 4.263183 7.000757 10 H 2.358621 3.336726 4.707888 3.232755 5.686016 11 C 1.865682 2.904103 3.625145 3.766755 4.846454 12 C 1.862338 2.953230 3.246327 4.220205 4.610716 13 C 5.103865 4.883102 6.118486 3.745472 6.417199 14 C 5.857165 5.321986 6.401358 4.058926 6.469463 15 C 5.338175 5.022954 6.191019 3.879284 6.418618 16 C 6.697856 5.847810 6.743961 4.473706 6.537260 17 C 6.241568 5.568546 6.535501 4.303439 6.477825 18 C 6.869611 5.961769 6.808191 4.586802 6.541509 19 H 6.066048 5.618929 6.679613 4.465899 6.791166 20 H 5.145161 5.106638 6.317285 4.173595 6.704741 21 H 7.449277 6.476754 7.248885 5.117289 6.900314 22 H 6.703559 6.019419 6.897305 4.847367 6.796740 23 H 7.722180 6.658560 7.354354 5.291990 6.906827 24 H 2.413482 3.777078 4.218073 4.906304 5.554637 25 H 2.482158 2.930852 2.845698 4.228294 4.092783 26 C 2.690890 3.992279 4.436314 5.078923 5.752241 27 C 2.741823 3.766141 3.842924 5.079660 5.176319 28 H 5.709234 3.880104 3.389288 3.384360 2.146773 29 H 3.041273 2.154118 1.084020 3.386553 2.138409 30 H 2.840611 2.149710 3.382844 1.082964 3.849185 31 H 3.689386 4.789766 5.089588 5.847473 6.319850 32 H 2.977590 4.591314 5.219727 5.581313 6.573165 33 H 3.174717 3.673280 3.400503 5.021478 4.610717 34 H 2.459713 2.780715 3.204814 3.633498 4.271558 35 H 2.462223 3.525696 4.449687 4.055680 5.572559 36 H 5.009766 3.394082 2.142463 3.849148 1.082841 37 H 4.892634 3.397647 3.860769 2.139824 3.388629 38 H 3.690512 4.786435 4.778495 6.114030 6.082252 39 O 5.601772 5.985975 7.275281 5.260614 7.858897 40 H 5.565438 6.136011 7.398706 5.597397 8.085584 41 H 5.248244 5.932212 7.322245 5.303192 8.045499 6 7 8 9 10 6 C 0.000000 7 C 1.387097 0.000000 8 O 4.749234 5.912254 0.000000 9 Si 5.173326 6.499174 1.632156 0.000000 10 H 4.541477 5.621898 0.968546 2.327161 0.000000 11 C 4.950812 5.404981 3.411296 4.997978 3.099097 12 C 5.346896 5.506499 4.841570 6.335637 4.038260 13 C 4.215058 5.601884 2.953472 1.860841 3.355232 14 C 4.161179 5.482080 3.836701 2.845609 4.364350 15 C 4.237432 5.571739 3.742096 2.840832 3.818965 16 C 4.152846 5.351699 5.078961 4.145543 5.474974 17 C 4.221335 5.435055 5.005698 4.143466 5.046701 18 C 4.183219 5.327718 5.565066 4.661093 5.761186 19 H 4.623528 5.876431 3.864171 2.961091 4.560881 20 H 4.746060 6.024773 3.703831 2.962953 3.590411 21 H 4.605278 5.653676 5.881342 4.991152 6.339233 22 H 4.712142 5.790787 5.766269 4.986766 5.668757 23 H 4.653390 5.612592 6.617999 5.743991 6.775423 24 H 6.100126 6.372292 5.016786 6.464330 4.146871 25 H 5.158826 5.102949 5.551869 6.946338 4.720846 26 C 6.260071 6.548885 4.588456 6.218372 4.161667 27 C 6.152585 6.194945 5.437244 7.039692 4.810064 28 H 2.146774 1.082585 6.849944 7.293834 6.614595 29 H 3.861557 3.385554 5.800928 7.075872 5.205902 30 H 2.135826 3.377033 2.686313 3.209128 2.470984 31 H 6.941724 7.150489 5.309916 6.910653 5.024577 32 H 6.863338 7.293035 4.469251 6.073685 4.016656 33 H 5.909848 5.742331 5.929054 7.497184 5.367312 34 H 4.597742 4.869934 4.016648 5.485323 3.814350 35 H 5.258901 5.918363 2.775778 4.320629 2.736175 36 H 3.383135 2.146246 7.153274 8.077905 6.712006 37 H 1.083198 2.151979 4.969375 5.046840 4.905838 38 H 7.181841 7.170017 6.317135 7.924874 5.660336 39 O 6.035746 7.318568 2.593414 1.637867 3.529316 40 H 6.470983 7.680865 2.656483 2.239720 3.612169 41 H 6.264105 7.589052 2.539627 1.478444 2.921433 11 12 13 14 15 11 C 0.000000 12 C 2.699063 0.000000 13 C 5.844079 6.906312 0.000000 14 C 6.353848 7.687270 1.397315 0.000000 15 C 6.457275 6.987167 1.397459 2.398786 0.000000 16 C 7.340881 8.451418 2.423487 1.388530 2.772231 17 C 7.424976 7.811341 2.425781 2.776373 1.388261 18 C 7.827859 8.508408 2.800314 2.405134 2.402601 19 H 6.239022 7.917584 2.147809 1.083732 3.382743 20 H 6.431927 6.662863 2.155287 3.388164 1.085840 21 H 7.930322 9.193410 3.402266 2.145794 3.855077 22 H 8.065505 8.119837 3.404255 3.859030 2.146237 23 H 8.719636 9.285926 3.883242 3.386875 3.384654 24 H 3.358040 1.091284 7.172460 8.105268 7.163410 25 H 3.529646 1.089725 7.263913 7.996894 7.194714 26 C 1.528924 2.458869 7.216819 7.827105 7.742521 27 C 2.444401 1.533390 7.781738 8.427697 8.079890 28 H 6.440777 6.546439 6.208393 5.914986 6.125112 29 H 3.601954 2.789232 7.030009 7.381065 7.113267 30 H 3.852246 4.551308 2.745951 3.267627 2.985628 31 H 2.181064 3.434771 7.955764 8.448715 8.596946 32 H 2.161385 2.755817 7.272092 8.026824 7.768483 33 H 2.729939 2.165377 8.063838 8.556411 8.389325 34 H 1.091814 3.208152 6.090358 6.380714 6.751361 35 H 1.088752 3.613603 5.394674 5.890385 6.182497 36 H 5.593678 5.171284 7.482403 7.482074 7.456636 37 H 5.747099 6.302899 3.763535 3.490296 3.753107 38 H 3.423263 2.183791 8.749327 9.455741 9.000987 39 O 5.530414 7.382149 2.801907 3.099652 4.080487 40 H 5.212457 7.260967 3.650926 3.938824 4.912758 41 H 5.886128 6.844445 2.717962 3.913366 3.164052 16 17 18 19 20 16 C 0.000000 17 C 2.405035 0.000000 18 C 1.388837 1.388882 0.000000 19 H 2.143344 3.860066 3.385362 0.000000 20 H 3.857933 2.137133 3.380548 4.287401 0.000000 21 H 1.082869 3.386580 2.146082 2.467105 4.940748 22 H 3.387116 1.082660 2.147113 4.942720 2.457247 23 H 2.146565 2.146104 1.082943 4.279262 4.272946 24 H 8.920480 8.065668 8.902801 8.384007 6.683198 25 H 8.604036 7.854327 8.538342 8.317666 6.888919 26 C 8.830120 8.749063 9.253149 7.722839 7.574992 27 C 9.271465 8.948661 9.512797 8.476760 7.853305 28 H 5.545209 5.760922 5.463469 6.321484 6.667937 29 H 7.793514 7.531074 7.865160 7.612307 7.144419 30 H 3.900783 3.661120 4.072101 3.723511 3.277688 31 H 9.470709 9.597568 10.003522 8.224487 8.500485 32 H 9.112404 8.879894 9.500320 7.946123 7.480038 33 H 9.303121 9.141677 9.577783 8.575400 8.279363 34 H 7.255108 7.577521 7.810027 6.205642 6.875757 35 H 7.008975 7.252134 7.621171 5.657606 6.196309 36 H 7.471783 7.437047 7.449345 7.782538 7.738622 37 H 3.218961 3.495593 3.221898 4.050080 4.449814 38 H 10.315642 9.892429 10.518774 9.512950 8.694012 39 O 4.467658 5.200159 5.355689 2.645795 4.433373 40 H 5.312837 6.073196 6.238494 3.373748 5.183635 41 H 5.065697 4.513515 5.309849 4.188557 2.851894 21 22 23 24 25 21 H 0.000000 22 H 4.282002 0.000000 23 H 2.472588 2.473552 0.000000 24 H 9.740094 8.304469 9.710682 0.000000 25 H 9.327458 8.060913 9.218725 1.751382 0.000000 26 C 9.447878 9.309534 10.142509 2.909697 3.408211 27 C 9.914992 9.368746 10.313357 2.168452 2.210571 28 H 5.689755 6.056941 5.546597 7.413844 6.078933 29 H 8.305658 7.859454 8.424378 3.812856 2.266067 30 H 4.679026 4.317715 4.931580 5.066652 4.748720 31 H 10.005833 10.215695 10.889348 3.911650 4.287577 32 H 9.804949 9.414465 10.439382 2.789623 3.818629 33 H 9.856287 9.580207 10.313389 3.043215 2.432454 34 H 7.722787 8.252640 8.632244 4.076822 3.799687 35 H 7.589899 7.983524 8.575806 4.093064 4.501486 36 H 7.759617 7.696969 7.720450 6.134481 4.521081 37 H 3.624099 4.052567 3.628236 6.989634 6.161155 38 H 10.982315 10.262360 11.319541 2.405685 2.715087 39 O 5.040428 6.164652 6.398138 7.598370 8.074177 40 H 5.829214 7.026895 7.281134 7.470594 8.043176 41 H 5.993818 5.147717 6.358865 6.740237 7.475567 26 27 28 29 30 26 C 0.000000 27 C 1.528097 0.000000 28 H 7.585092 7.206220 0.000000 29 H 4.043981 3.166479 4.275848 0.000000 30 H 5.221697 5.451428 4.271871 4.288237 0.000000 31 H 1.091102 2.187185 8.140454 4.634462 6.025106 32 H 1.094130 2.156959 8.356323 4.880790 5.546411 33 H 2.146994 1.093462 6.686234 2.583183 5.573713 34 H 2.169611 2.793529 5.842608 3.202789 3.939452 35 H 2.201890 3.418171 6.929392 4.584917 3.876919 36 H 6.331866 5.596596 2.472254 2.454938 4.932003 37 H 7.132110 7.138391 2.485175 4.944711 2.447957 38 H 2.188003 1.091030 8.161892 3.987304 6.469580 39 O 6.766177 7.817516 8.044170 7.981804 4.307502 40 H 6.345483 7.527595 8.458658 8.006686 4.718126 41 H 6.897033 7.670115 8.396849 7.976714 4.239943 31 32 33 34 35 31 H 0.000000 32 H 1.761582 0.000000 33 H 2.469881 3.049863 0.000000 34 H 2.467046 3.063893 2.632654 0.000000 35 H 2.648198 2.467137 3.780904 1.768178 0.000000 36 H 6.807788 7.215790 4.884340 4.938665 6.398196 37 H 7.807114 7.673857 6.940385 5.430772 5.897643 38 H 2.593919 2.485329 1.761144 3.816932 4.303133 39 O 7.245034 6.661995 8.202270 5.887471 4.647146 40 H 6.721960 6.201965 7.936095 5.603188 4.228647 41 H 7.662126 6.541878 8.280965 6.548983 5.235543 36 37 38 39 40 36 H 0.000000 37 H 4.285814 0.000000 38 H 6.400944 8.177882 0.000000 39 O 8.904666 5.831853 8.714590 0.000000 40 H 9.104461 6.392140 8.381334 0.959981 0.000000 41 H 9.122433 6.133507 8.437884 2.594094 3.089812 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3875508 0.1876946 0.1405022 Leave Link 202 at Wed Feb 28 21:16:39 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.6726171701 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027706840 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.6698464861 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3450 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 389.452 Ang**2 GePol: Cavity volume = 489.348 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145401738 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.6553063123 Hartrees. Leave Link 301 at Wed Feb 28 21:16:39 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40830 LenP2D= 88013. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.99D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 21:16:42 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:16:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000057 -0.000059 0.000074 Rot= 1.000000 0.000018 0.000000 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18409348314 Leave Link 401 at Wed Feb 28 21:16:50 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35707500. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2699. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2599 859. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-13 for 1694 1203. E= -1403.72111092909 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72111092909 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.41D-04 OVMax= 6.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1403.72113037382 Delta-E= -0.000019444726 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72113037382 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.64D-04 DE=-1.94D-05 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72113128423 Delta-E= -0.000000910409 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72113128423 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.372D+00 0.679D+00 Coeff: -0.504D-01 0.372D+00 0.679D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.12D-07 MaxDP=7.66D-05 DE=-9.10D-07 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.11D+00 8.38D-01 E= -1403.72113136017 Delta-E= -0.000000075938 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72113136017 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.924D-01 0.320D+00 0.770D+00 Coeff: 0.273D-02-0.924D-01 0.320D+00 0.770D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.02D-05 DE=-7.59D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.11D+00 9.89D-01 8.39D-01 E= -1403.72113138489 Delta-E= -0.000000024719 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72113138489 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-10 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.499D-01 0.967D-01 0.294D+00 0.656D+00 Coeff: 0.292D-02-0.499D-01 0.967D-01 0.294D+00 0.656D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=2.62D-06 DE=-2.47D-08 OVMax= 9.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 1.11D+00 9.98D-01 8.57D-01 9.73D-01 E= -1403.72113138582 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72113138582 IErMin= 6 ErrMin= 5.34D-07 ErrMax= 5.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 9.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-03-0.853D-02-0.640D-02 0.126D-01 0.304D+00 0.698D+00 Coeff: 0.921D-03-0.853D-02-0.640D-02 0.126D-01 0.304D+00 0.698D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=9.17D-07 DE=-9.35D-10 OVMax= 4.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.11D+00 1.00D+00 8.66D-01 1.04D+00 CP: 8.44D-01 E= -1403.72113138614 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72113138614 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.336D-02-0.154D-01-0.341D-01 0.301D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.305D-04 0.336D-02-0.154D-01-0.341D-01 0.301D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=3.94D-07 DE=-3.15D-10 OVMax= 1.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.86D-09 CP: 1.00D+00 1.11D+00 1.00D+00 8.67D-01 1.07D+00 CP: 9.51D-01 9.68D-01 E= -1403.72113138613 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72113138614 IErMin= 8 ErrMin= 4.18D-08 ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-04 0.213D-02-0.566D-02-0.148D-01-0.137D-01 0.482D-01 Coeff-Com: 0.303D+00 0.681D+00 Coeff: -0.920D-04 0.213D-02-0.566D-02-0.148D-01-0.137D-01 0.482D-01 Coeff: 0.303D+00 0.681D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=1.53D-07 DE= 5.00D-12 OVMax= 3.57D-07 Error on total polarization charges = 0.00982 SCF Done: E(RM062X) = -1403.72113139 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 KE= 1.398814331922D+03 PE=-6.862381606782D+03 EE= 2.279190837162D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 21:30:00 2018, MaxMem= 3087007744 cpu: 9414.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47839626D+02 Leave Link 801 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:30:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40830 LenP2D= 88013. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 21:30:21 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:30:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:34:12 2018, MaxMem= 3087007744 cpu: 2761.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14655103D+00-3.02720614D-01 2.01226722D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000453638 0.000623034 -0.000010409 2 6 0.000276121 0.000214712 0.000001188 3 6 0.000260165 0.000004510 -0.000091440 4 6 0.000303192 0.000186917 0.000063576 5 6 0.000250882 -0.000301131 -0.000127703 6 6 0.000297649 -0.000107873 0.000030533 7 6 0.000256552 -0.000376296 -0.000067790 8 8 -0.000958511 -0.000456468 -0.000464842 9 14 -0.001292798 0.000070725 -0.000402393 10 1 -0.000057071 -0.000037594 -0.000019686 11 6 0.000168199 0.000140488 0.000182135 12 6 0.000223925 0.000094788 0.000091031 13 6 -0.000219122 -0.000011881 -0.000115225 14 6 -0.000047710 -0.000027466 -0.000009390 15 6 -0.000124294 -0.000019611 -0.000174803 16 6 0.000219192 -0.000053833 0.000036477 17 6 0.000136827 -0.000043140 -0.000129311 18 6 0.000312560 -0.000058950 -0.000020739 19 1 -0.000010939 -0.000001326 0.000003426 20 1 -0.000022468 -0.000000943 -0.000021283 21 1 0.000029727 -0.000005120 0.000009686 22 1 0.000016961 -0.000003979 -0.000014904 23 1 0.000043782 -0.000006853 0.000000073 24 1 0.000026266 -0.000021684 -0.000012870 25 1 0.000007281 0.000035270 -0.000000333 26 6 0.000419231 -0.000221025 0.000523529 27 6 0.000285506 -0.000115302 0.000669221 28 1 0.000019862 -0.000053295 -0.000010179 29 1 0.000020064 0.000004000 -0.000012513 30 1 0.000027646 0.000029640 0.000012219 31 1 0.000033312 -0.000023745 0.000072900 32 1 0.000061541 -0.000041779 0.000030755 33 1 -0.000001394 0.000014388 0.000075334 34 1 -0.000014777 0.000025694 0.000024114 35 1 0.000026776 0.000014689 -0.000004840 36 1 0.000018124 -0.000040845 -0.000017896 37 1 0.000026668 -0.000012627 0.000007517 38 1 0.000035673 -0.000032807 0.000076209 39 8 -0.001356281 0.000556526 -0.000150248 40 1 -0.000130094 0.000048175 -0.000026197 41 1 -0.000021863 0.000012020 -0.000004927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356281 RMS 0.000260136 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:34:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 300 Point Number: 64 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.008630 -0.113548 -1.232464 2 6 1.900629 -0.367387 0.579397 3 6 2.944518 -0.821159 1.384682 4 6 0.677867 -0.066375 1.179765 5 6 2.770828 -0.954962 2.755343 6 6 0.496220 -0.213988 2.547674 7 6 1.547341 -0.651548 3.339964 8 8 -1.006497 -0.002104 -1.952567 9 14 -2.481886 0.602031 -1.603025 10 1 -0.174983 0.490383 -1.888357 11 6 1.866595 -1.840963 -1.922848 12 6 3.824442 -0.005988 -1.631916 13 6 -2.755031 1.050942 0.182080 14 6 -3.373081 0.159566 1.062961 15 6 -2.356392 2.297012 0.673291 16 6 -3.590976 0.504456 2.390210 17 6 -2.562568 2.643529 2.001706 18 6 -3.185684 1.746951 2.860115 19 1 -3.699770 -0.807443 0.698758 20 1 -1.883091 3.014426 0.009700 21 1 -4.080682 -0.193565 3.057713 22 1 -2.246614 3.613252 2.364976 23 1 -3.358374 2.018280 3.894196 24 1 3.931393 0.764383 -2.397417 25 1 4.408798 0.320287 -0.771932 26 6 3.034425 -1.957083 -2.902797 27 6 4.250577 -1.370158 -2.187554 28 1 1.417530 -0.754745 4.409772 29 1 3.904033 -1.069227 0.945486 30 1 -0.144936 0.293591 0.574596 31 1 3.197979 -2.990454 -3.212471 32 1 2.822707 -1.374235 -3.804231 33 1 4.532177 -2.035155 -1.366494 34 1 1.966617 -2.570162 -1.116423 35 1 0.893048 -1.978169 -2.390568 36 1 3.593499 -1.298631 3.369875 37 1 -0.464013 0.027350 2.987021 38 1 5.114689 -1.281200 -2.847662 39 8 -3.526294 -0.615362 -1.934347 40 1 -3.263402 -1.234486 -2.619283 41 1 -2.728306 1.802728 -2.429705 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.44352 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. Point Number 65 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:34:12 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.009772 -0.111913 -1.232502 2 6 0 1.902468 -0.365932 0.579386 3 6 0 2.946279 -0.821132 1.384016 4 6 0 0.679915 -0.065112 1.180202 5 6 0 2.772548 -0.957010 2.754453 6 6 0 0.498250 -0.214723 2.547907 7 6 0 1.549128 -0.654112 3.339499 8 8 0 -1.011367 -0.004476 -1.954884 9 14 0 -2.485642 0.602253 -1.604195 10 1 0 -0.179543 0.487315 -1.889922 11 6 0 1.867731 -1.839999 -1.921615 12 6 0 3.825881 -0.005304 -1.631301 13 6 0 -2.756530 1.050872 0.181281 14 6 0 -3.373401 0.159377 1.062885 15 6 0 -2.357240 2.296878 0.672084 16 6 0 -3.589456 0.504087 2.390466 17 6 0 -2.561612 2.643236 2.000828 18 6 0 -3.183517 1.746537 2.859972 19 1 0 -3.700667 -0.807556 0.698999 20 1 0 -1.884899 3.014378 0.007910 21 1 0 -4.078254 -0.194011 3.058553 22 1 0 -2.245207 3.612930 2.363778 23 1 0 -3.354789 2.017733 3.894324 24 1 0 3.933409 0.762968 -2.398839 25 1 0 4.409447 0.323365 -0.771682 26 6 0 3.037337 -1.958615 -2.899173 27 6 0 4.252496 -1.370911 -2.182950 28 1 0 1.419194 -0.759076 4.409120 29 1 0 3.905678 -1.068922 0.944436 30 1 0 -0.142809 0.296001 0.575514 31 1 0 3.200860 -2.992681 -3.206541 32 1 0 2.827634 -1.377427 -3.802142 33 1 0 4.532220 -2.034235 -1.359899 34 1 0 1.965414 -2.568344 -1.114137 35 1 0 0.894991 -1.976978 -2.391103 36 1 0 3.595071 -1.301969 3.368461 37 1 0 -0.461852 0.026336 2.987676 38 1 0 5.117877 -1.283845 -2.841657 39 8 0 -3.533236 -0.612481 -1.935145 40 1 0 -3.273706 -1.231041 -2.621868 41 1 0 -2.730030 1.803855 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832751 0.000000 3 C 2.868136 1.394338 0.000000 4 C 2.755331 1.395030 2.397814 0.000000 5 C 4.146303 2.416057 1.388072 2.766380 0.000000 6 C 4.072685 2.422760 2.777629 1.387805 2.401267 7 C 4.627026 2.797521 2.409117 2.401044 1.389527 8 O 3.108161 3.878609 5.241960 3.562707 6.115816 9 Si 4.566939 4.996090 6.360911 4.268372 7.005546 10 H 2.363129 3.340701 4.711843 3.235662 5.689564 11 C 1.865833 2.903288 3.623334 3.765952 4.843963 12 C 1.862433 2.952407 3.245214 4.219624 4.609782 13 C 5.105731 4.885907 6.121520 3.748656 6.420554 14 C 5.858409 5.323956 6.403349 4.061223 6.471508 15 C 5.338587 5.024366 6.193234 3.880914 6.421742 16 C 6.697515 5.847920 6.744255 4.473953 6.537766 17 C 6.240418 5.568087 6.535990 4.303031 6.479428 18 C 6.868219 5.960776 6.807773 4.585827 6.541790 19 H 6.068256 5.621785 6.682165 4.469036 6.793361 20 H 5.145948 5.108544 6.320212 4.175620 6.708743 21 H 7.448755 6.476485 7.248546 5.117127 6.899865 22 H 6.701682 6.018190 6.897273 4.846152 6.798150 23 H 7.719991 6.656533 7.352841 5.289947 6.905988 24 H 2.413739 3.777427 4.218268 4.907186 5.555388 25 H 2.481987 2.930095 2.845658 4.227312 4.092973 26 C 2.691466 3.990607 4.432591 5.077804 5.747766 27 C 2.741940 3.763391 3.838190 5.077326 5.171026 28 H 5.709247 3.880075 3.389262 3.384380 2.146781 29 H 3.041280 2.154137 1.084009 3.386556 2.138380 30 H 2.840585 2.149728 3.382917 1.083017 3.849301 31 H 3.689762 4.787366 5.084648 5.845454 6.313545 32 H 2.978838 4.590952 5.217258 5.581991 6.570292 33 H 3.174003 3.668740 3.393507 5.016952 4.602689 34 H 2.459681 2.778957 3.202438 3.630795 4.267769 35 H 2.462430 3.526228 4.449189 4.056564 5.571562 36 H 5.009817 3.394115 2.142466 3.849211 1.082842 37 H 4.892642 3.397609 3.860736 2.139850 3.388614 38 H 3.690951 4.783822 4.773495 6.111969 6.076499 39 O 5.609742 5.994208 7.283164 5.268363 7.865999 40 H 5.576551 6.147293 7.409679 5.607695 8.095499 41 H 5.250743 5.935102 7.325234 5.306180 8.048668 6 7 8 9 10 6 C 0.000000 7 C 1.387092 0.000000 8 O 4.753764 5.916811 0.000000 9 Si 5.177935 6.503686 1.632356 0.000000 10 H 4.543852 5.624767 0.968510 2.326573 0.000000 11 C 4.949103 5.402514 3.414595 5.001720 3.099794 12 C 5.346285 5.505762 4.848059 6.340755 4.043881 13 C 4.218559 5.605355 2.953397 1.860796 3.353855 14 C 4.163522 5.484161 3.835751 2.845624 4.362035 15 C 4.240362 5.575226 3.742802 2.840719 3.818476 16 C 4.153410 5.352301 5.078114 4.145523 5.472615 17 C 4.222556 5.437161 5.006125 4.143376 5.045808 18 C 4.183221 5.328320 5.564811 4.661030 5.759427 19 H 4.626101 5.878446 3.862689 2.961174 4.558237 20 H 4.749534 6.029083 3.705280 2.962789 3.591107 21 H 4.604951 5.653145 5.880159 4.991159 6.336526 22 H 4.712896 5.792811 5.767047 4.986662 5.668369 23 H 4.652162 5.612039 6.617718 5.743929 6.773616 24 H 6.101351 6.373495 5.023632 6.470046 4.153475 25 H 5.158165 5.102813 5.558118 6.950762 4.726115 26 C 6.257700 6.545038 4.593730 6.224011 4.165271 27 C 6.149158 6.190270 5.443108 7.044916 4.814752 28 H 2.146759 1.082585 6.854021 7.298008 6.617204 29 H 3.861520 3.385517 5.806586 7.080770 5.210037 30 H 2.135914 3.377125 2.692136 3.214621 2.473121 31 H 6.937926 7.144771 5.314026 6.915733 5.027025 32 H 6.863019 7.291146 4.476080 6.081201 4.022059 33 H 5.903768 5.734799 5.933405 7.500742 5.370275 34 H 4.593764 4.865434 4.017649 5.486779 3.813101 35 H 5.258970 5.917573 2.777635 4.324388 2.734693 36 H 3.383152 2.146262 7.158266 8.082601 6.715642 37 H 1.083190 2.151935 4.973110 5.051009 4.907461 38 H 7.178536 7.165140 6.323827 7.931089 5.666169 39 O 6.042255 7.324891 2.594201 1.637852 3.529710 40 H 6.479747 7.689634 2.658478 2.240016 3.614185 41 H 6.267192 7.592224 2.539637 1.478447 2.920639 11 12 13 14 15 11 C 0.000000 12 C 2.699025 0.000000 13 C 5.844920 6.908625 0.000000 14 C 6.354070 7.688655 1.397325 0.000000 15 C 6.456888 6.988319 1.397445 2.398795 0.000000 16 C 7.339596 8.451113 2.423476 1.388516 2.772236 17 C 7.423209 7.810710 2.425771 2.776381 1.388269 18 C 7.825722 8.507182 2.800296 2.405131 2.402595 19 H 6.240241 7.919775 2.147831 1.083733 3.382755 20 H 6.431973 6.664720 2.155263 3.388162 1.085836 21 H 7.928813 9.192697 3.402261 2.145784 3.855081 22 H 8.063206 8.118521 3.404246 3.859037 2.146246 23 H 8.716763 9.283708 3.883224 3.386869 3.384650 24 H 3.357113 1.091292 7.176015 8.107856 7.166290 25 H 3.530270 1.089733 7.265578 7.997827 7.194947 26 C 1.528944 2.458602 7.219080 7.828241 7.743679 27 C 2.444473 1.533361 7.783384 8.428021 8.080378 28 H 6.437995 6.545762 6.211860 5.916908 6.129090 29 H 3.600282 2.787844 7.032848 7.382935 7.115260 30 H 3.852327 4.550969 2.748961 3.270003 2.986057 31 H 2.181042 3.434596 7.957270 8.448927 8.597420 32 H 2.161428 2.755316 7.276482 8.030137 7.771881 33 H 2.729973 2.165441 8.063436 8.554569 8.387619 34 H 1.091810 3.209045 6.088809 6.378310 6.748801 35 H 1.088763 3.613158 5.396169 5.891792 6.182715 36 H 5.590893 5.170323 7.485774 7.484037 7.460037 37 H 5.745546 6.302428 3.767105 3.492798 3.756305 38 H 3.423337 2.183777 8.751877 9.456751 9.002518 39 O 5.538720 7.390371 2.801655 3.099919 4.079826 40 H 5.224515 7.272398 3.651334 3.939620 4.912865 41 H 5.888608 6.847716 2.717970 3.914034 3.163230 16 17 18 19 20 16 C 0.000000 17 C 2.405044 0.000000 18 C 1.388849 1.388872 0.000000 19 H 2.143324 3.860074 3.385357 0.000000 20 H 3.857933 2.137149 3.380546 4.287400 0.000000 21 H 1.082869 3.386584 2.146092 2.467084 4.940748 22 H 3.387125 1.082660 2.147104 4.942727 2.457275 23 H 2.146574 2.146093 1.082943 4.279252 4.272949 24 H 8.921769 8.067079 8.903547 8.387029 6.686852 25 H 8.603155 7.852660 8.536243 8.319605 6.889710 26 C 8.829472 8.748444 9.251753 7.724797 7.576952 27 C 9.269734 8.947035 9.510197 8.477960 7.854823 28 H 5.545910 5.763889 5.464696 6.322999 6.672828 29 H 7.793740 7.531396 7.864654 7.614790 7.147111 30 H 3.900862 3.659458 4.070468 3.727122 3.278204 31 H 9.469016 9.596162 10.001152 8.225514 8.501905 32 H 9.114139 8.881676 9.501414 7.950078 7.484144 33 H 9.298921 9.137596 9.572573 8.574627 8.278817 34 H 7.251114 7.573476 7.805334 6.204217 6.873914 35 H 7.009233 7.251451 7.620537 5.660066 6.196506 36 H 7.472332 7.439073 7.449913 7.784489 7.743011 37 H 3.219754 3.497289 3.222245 4.052573 4.453366 38 H 10.314527 9.891723 10.516888 9.514716 8.696759 39 O 4.467751 5.199579 5.355410 2.646659 4.432447 40 H 5.313554 6.073418 6.238964 3.374877 5.183445 41 H 5.066215 4.512943 5.309853 4.189666 2.850236 21 22 23 24 25 21 H 0.000000 22 H 4.282005 0.000000 23 H 2.472595 2.473539 0.000000 24 H 9.740928 8.305426 9.710621 0.000000 25 H 9.326277 8.058335 9.215523 1.751428 0.000000 26 C 9.446691 9.308386 10.140130 2.908659 3.408275 27 C 9.912610 9.366512 10.309557 2.168378 2.210629 28 H 5.689047 6.060173 5.546764 7.415268 6.078981 29 H 8.305307 7.859240 8.422806 3.812359 2.266563 30 H 4.679029 4.315087 4.929064 5.067582 4.747496 31 H 10.003472 10.213824 10.885911 3.910743 4.287817 32 H 9.806166 9.415729 10.439591 2.788062 3.818182 33 H 9.851365 9.575477 10.306804 3.043406 2.432972 34 H 7.718466 8.248235 8.626781 4.076899 3.801652 35 H 7.590183 7.982281 8.574669 4.091375 4.501722 36 H 7.759093 7.698991 7.719942 6.135160 4.521693 37 H 3.623802 4.053796 3.627225 6.991101 6.160402 38 H 10.980393 10.261090 11.316357 2.405930 2.714736 39 O 5.040752 6.163916 6.397858 7.606422 8.081810 40 H 5.830087 7.026986 7.281612 7.481197 8.054203 41 H 5.994602 5.146818 6.358875 6.744320 7.477604 26 27 28 29 30 26 C 0.000000 27 C 1.528066 0.000000 28 H 7.580794 7.201203 0.000000 29 H 4.039666 3.161016 4.275821 0.000000 30 H 5.222076 5.450361 4.271952 4.288282 0.000000 31 H 1.091103 2.187194 8.133979 4.629063 6.024906 32 H 1.094125 2.156863 8.354094 4.877229 5.548673 33 H 2.147035 1.093461 6.678214 2.575721 5.570612 34 H 2.169595 2.794093 5.837651 3.201658 3.937512 35 H 2.201845 3.418112 6.928283 4.584171 3.878696 36 H 6.326571 5.590629 2.472275 2.454931 4.932120 37 H 7.130172 7.135317 2.485097 4.944667 2.448067 38 H 2.187983 1.091036 8.156556 3.981221 6.468987 39 O 6.775976 7.826509 8.049705 7.989853 4.315524 40 H 6.358893 7.540287 8.466454 8.018002 4.728385 41 H 6.902077 7.674369 8.400033 7.979563 4.242814 31 32 33 34 35 31 H 0.000000 32 H 1.761557 0.000000 33 H 2.470066 3.049847 0.000000 34 H 2.466686 3.063835 2.633280 0.000000 35 H 2.648324 2.466902 3.781018 1.768096 0.000000 36 H 6.800336 7.211949 4.875639 4.934894 6.396769 37 H 7.803732 7.674171 6.934559 5.426680 5.897928 38 H 2.593881 2.485257 1.761161 3.817367 4.303046 39 O 7.254642 6.673191 8.209986 5.893607 4.656065 40 H 6.735370 6.216174 7.947966 5.613378 4.241191 41 H 7.667135 6.549084 8.283519 6.549448 5.238034 36 37 38 39 40 36 H 0.000000 37 H 4.285792 0.000000 38 H 6.394125 8.175027 0.000000 39 O 8.911588 5.837436 8.724348 0.000000 40 H 9.114229 6.399571 8.394627 0.959979 0.000000 41 H 9.125632 6.136551 8.443510 2.594006 3.089162 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3873537 0.1875837 0.1404228 Leave Link 202 at Wed Feb 28 21:34:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.3527660413 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027696165 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.3499964248 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3446 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 389.549 Ang**2 GePol: Cavity volume = 489.468 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145406481 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.3354557767 Hartrees. Leave Link 301 at Wed Feb 28 21:34:13 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40827 LenP2D= 87997. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 5.99D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 21:34:16 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:34:16 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000061 -0.000058 0.000076 Rot= 1.000000 0.000019 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18416115219 Leave Link 401 at Wed Feb 28 21:34:23 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35624748. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2185 73. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-13 for 2065 1201. E= -1403.72119662365 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72119662365 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.64D-04 OVMax= 6.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1403.72121651096 Delta-E= -0.000019887314 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72121651096 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.64D-04 DE=-1.99D-05 OVMax= 1.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72121744001 Delta-E= -0.000000929053 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72121744001 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.372D+00 0.678D+00 Coeff: -0.505D-01 0.372D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=7.64D-05 DE=-9.29D-07 OVMax= 5.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.23D-07 CP: 1.00D+00 1.11D+00 8.35D-01 E= -1403.72121751737 Delta-E= -0.000000077352 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72121751737 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.915D-01 0.319D+00 0.769D+00 Coeff: 0.269D-02-0.915D-01 0.319D+00 0.769D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.96D-05 DE=-7.74D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.11D+00 9.86D-01 8.40D-01 E= -1403.72121754204 Delta-E= -0.000000024671 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72121754204 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-10 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.495D-01 0.964D-01 0.293D+00 0.657D+00 Coeff: 0.291D-02-0.495D-01 0.964D-01 0.293D+00 0.657D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=2.60D-06 DE=-2.47D-08 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.11D+00 9.95D-01 8.59D-01 9.73D-01 E= -1403.72121754318 Delta-E= -0.000000001146 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72121754318 IErMin= 6 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 9.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.852D-02-0.641D-02 0.125D-01 0.304D+00 0.698D+00 Coeff: 0.922D-03-0.852D-02-0.641D-02 0.125D-01 0.304D+00 0.698D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=9.13D-07 DE=-1.15D-09 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.11D+00 9.98D-01 8.68D-01 1.04D+00 CP: 8.45D-01 E= -1403.72121754346 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72121754346 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.332D-02-0.153D-01-0.340D-01 0.301D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.279D-04 0.332D-02-0.153D-01-0.340D-01 0.301D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=4.13D-07 DE=-2.78D-10 OVMax= 1.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.11D+00 9.98D-01 8.69D-01 1.07D+00 CP: 9.53D-01 9.67D-01 E= -1403.72121754352 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72121754352 IErMin= 8 ErrMin= 4.22D-08 ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-04 0.213D-02-0.566D-02-0.149D-01-0.141D-01 0.478D-01 Coeff-Com: 0.305D+00 0.680D+00 Coeff: -0.923D-04 0.213D-02-0.566D-02-0.149D-01-0.141D-01 0.478D-01 Coeff: 0.305D+00 0.680D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=1.50D-07 DE=-5.78D-11 OVMax= 3.59D-07 Error on total polarization charges = 0.00981 SCF Done: E(RM062X) = -1403.72121754 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 KE= 1.398812882994D+03 PE=-6.861739252859D+03 EE= 2.278869696545D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 21:47:36 2018, MaxMem= 3087007744 cpu: 9437.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:47:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48353145D+02 Leave Link 801 at Wed Feb 28 21:47:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:47:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:47:36 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:47:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:47:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40827 LenP2D= 87997. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 21:47:56 2018, MaxMem= 3087007744 cpu: 235.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:47:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:51:46 2018, MaxMem= 3087007744 cpu: 2753.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14551991D+00-3.03767817D-01 2.01116388D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000398598 0.000591514 -0.000018551 2 6 0.000255934 0.000203640 -0.000001550 3 6 0.000245768 0.000003633 -0.000096865 4 6 0.000285560 0.000177116 0.000065794 5 6 0.000246020 -0.000288779 -0.000131156 6 6 0.000289549 -0.000104445 0.000035160 7 6 0.000255108 -0.000360905 -0.000066158 8 8 -0.000918443 -0.000451637 -0.000425564 9 14 -0.001231219 0.000071132 -0.000388730 10 1 -0.000054602 -0.000036972 -0.000018442 11 6 0.000160240 0.000130177 0.000171799 12 6 0.000198847 0.000104431 0.000082976 13 6 -0.000213783 -0.000009694 -0.000113270 14 6 -0.000044729 -0.000025971 -0.000010343 15 6 -0.000120060 -0.000017892 -0.000170730 16 6 0.000218672 -0.000053532 0.000034780 17 6 0.000138023 -0.000042831 -0.000125887 18 6 0.000311560 -0.000059436 -0.000019992 19 1 -0.000010472 -0.000001244 0.000003286 20 1 -0.000021874 -0.000000784 -0.000020734 21 1 0.000029567 -0.000005147 0.000009352 22 1 0.000017052 -0.000004012 -0.000014462 23 1 0.000043562 -0.000007033 0.000000020 24 1 0.000023087 -0.000021238 -0.000013325 25 1 0.000004926 0.000036583 -0.000001848 26 6 0.000413730 -0.000220328 0.000517090 27 6 0.000273385 -0.000099591 0.000662080 28 1 0.000020387 -0.000051045 -0.000009872 29 1 0.000018640 0.000004009 -0.000013311 30 1 0.000025859 0.000028267 0.000012912 31 1 0.000033703 -0.000023260 0.000072744 32 1 0.000060880 -0.000042405 0.000030552 33 1 -0.000001969 0.000016239 0.000074273 34 1 -0.000015434 0.000024894 0.000022775 35 1 0.000026717 0.000013490 -0.000005866 36 1 0.000018138 -0.000039056 -0.000018386 37 1 0.000026236 -0.000012202 0.000008241 38 1 0.000034427 -0.000030674 0.000075796 39 8 -0.001298711 0.000546374 -0.000164416 40 1 -0.000123763 0.000046963 -0.000025457 41 1 -0.000019114 0.000011648 -0.000004717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298711 RMS 0.000249805 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:51:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 300 Point Number: 65 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.009772 -0.111913 -1.232502 2 6 1.902468 -0.365932 0.579386 3 6 2.946279 -0.821132 1.384016 4 6 0.679915 -0.065112 1.180202 5 6 2.772548 -0.957010 2.754453 6 6 0.498250 -0.214723 2.547907 7 6 1.549128 -0.654112 3.339499 8 8 -1.011367 -0.004476 -1.954884 9 14 -2.485642 0.602253 -1.604195 10 1 -0.179543 0.487315 -1.889922 11 6 1.867731 -1.839999 -1.921615 12 6 3.825881 -0.005304 -1.631301 13 6 -2.756530 1.050872 0.181281 14 6 -3.373401 0.159377 1.062885 15 6 -2.357240 2.296878 0.672084 16 6 -3.589456 0.504087 2.390466 17 6 -2.561612 2.643236 2.000828 18 6 -3.183517 1.746537 2.859972 19 1 -3.700667 -0.807556 0.698999 20 1 -1.884899 3.014378 0.007910 21 1 -4.078254 -0.194011 3.058553 22 1 -2.245207 3.612930 2.363778 23 1 -3.354789 2.017733 3.894324 24 1 3.933409 0.762968 -2.398839 25 1 4.409447 0.323365 -0.771682 26 6 3.037337 -1.958615 -2.899173 27 6 4.252496 -1.370911 -2.182950 28 1 1.419194 -0.759076 4.409120 29 1 3.905678 -1.068922 0.944436 30 1 -0.142809 0.296001 0.575514 31 1 3.200860 -2.992681 -3.206541 32 1 2.827634 -1.377427 -3.802142 33 1 4.532220 -2.034235 -1.359899 34 1 1.965414 -2.568344 -1.114137 35 1 0.894991 -1.976978 -2.391103 36 1 3.595071 -1.301969 3.368461 37 1 -0.461852 0.026336 2.987676 38 1 5.117877 -1.283845 -2.841657 39 8 -3.533236 -0.612481 -1.935145 40 1 -3.273706 -1.231041 -2.621868 41 1 -2.730030 1.803855 -2.430169 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.55997 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. Point Number 66 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:51:47 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.010806 -0.110306 -1.232564 2 6 0 1.904230 -0.364502 0.579355 3 6 0 2.948003 -0.821110 1.383287 4 6 0 0.681913 -0.063872 1.180671 5 6 0 2.774298 -0.959043 2.753507 6 6 0 0.500296 -0.215462 2.548181 7 6 0 1.550969 -0.656659 3.339030 8 8 0 -1.016203 -0.006907 -1.957082 9 14 0 -2.489347 0.602485 -1.605365 10 1 0 -0.184061 0.484191 -1.891442 11 6 0 1.868853 -1.839072 -1.920408 12 6 0 3.827194 -0.004532 -1.630718 13 6 0 -2.758045 1.050813 0.180466 14 6 0 -3.373710 0.159191 1.062799 15 6 0 -2.358088 2.296750 0.670863 16 6 0 -3.587885 0.503708 2.390720 17 6 0 -2.560615 2.642934 1.999942 18 6 0 -3.181281 1.746104 2.859830 19 1 0 -3.701557 -0.807667 0.699235 20 1 0 -1.886722 3.014341 0.006101 21 1 0 -4.075753 -0.194475 3.059397 22 1 0 -2.243744 3.612594 2.362576 23 1 0 -3.351097 2.017153 3.894461 24 1 0 3.935231 0.761565 -2.400368 25 1 0 4.409944 0.326670 -0.771507 26 6 0 3.040316 -1.960196 -2.895466 27 6 0 4.254400 -1.371581 -2.178233 28 1 0 1.420963 -0.763374 4.408469 29 1 0 3.907267 -1.068609 0.943278 30 1 0 -0.140763 0.298382 0.576508 31 1 0 3.203884 -2.994969 -3.200423 32 1 0 2.832668 -1.380763 -3.800030 33 1 0 4.532231 -2.033144 -1.353125 34 1 0 1.964123 -2.566546 -1.111862 35 1 0 0.896971 -1.975849 -2.391754 36 1 0 3.596703 -1.305274 3.366956 37 1 0 -0.459652 0.025321 2.988416 38 1 0 5.121082 -1.286409 -2.835486 39 8 0 -3.540124 -0.609550 -1.936046 40 1 0 -3.283864 -1.227564 -2.624482 41 1 0 -2.731591 1.805006 -2.430640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832764 0.000000 3 C 2.868145 1.394367 0.000000 4 C 2.755326 1.394998 2.397837 0.000000 5 C 4.146328 2.416078 1.388057 2.766445 0.000000 6 C 4.072682 2.422710 2.777599 1.387821 2.401283 7 C 4.627032 2.797491 2.409082 2.401076 1.389535 8 O 3.114226 3.884626 5.247468 3.568241 6.120793 9 Si 4.571481 5.001159 6.365802 4.273515 7.010285 10 H 2.367486 3.344559 4.715663 3.238544 5.693010 11 C 1.865988 2.902486 3.621493 3.765216 4.841463 12 C 1.862519 2.951574 3.244072 4.219031 4.608808 13 C 5.107524 4.888664 6.124529 3.751832 6.423930 14 C 5.859551 5.325845 6.405291 4.063463 6.473557 15 C 5.338932 5.025733 6.195418 3.882532 6.424872 16 C 6.697055 5.847919 6.744471 4.474097 6.538243 17 C 6.239176 5.567547 6.536415 4.302556 6.481002 18 C 6.866711 5.959668 6.807267 4.584741 6.542021 19 H 6.070359 5.624555 6.684666 4.472116 6.795561 20 H 5.146692 5.110431 6.323123 4.177666 6.712758 21 H 7.448102 6.476088 7.248114 5.116840 6.899372 22 H 6.699718 6.016881 6.897171 4.844871 6.799517 23 H 7.717673 6.654372 7.351216 5.287768 6.905069 24 H 2.413988 3.777796 4.218474 4.908082 5.556139 25 H 2.481810 2.929360 2.845665 4.226315 4.093180 26 C 2.692067 3.988898 4.428743 5.076712 5.743166 27 C 2.742046 3.760558 3.833290 5.074939 5.165554 28 H 5.709261 3.880046 3.389234 3.384401 2.146788 29 H 3.041249 2.154150 1.083998 3.386555 2.138352 30 H 2.840601 2.149748 3.382991 1.083068 3.849418 31 H 3.690146 4.784890 5.079521 5.843428 6.307045 32 H 2.980167 4.590620 5.214718 5.582771 6.567351 33 H 3.173235 3.664046 3.386260 5.012295 4.594393 34 H 2.459646 2.777193 3.200052 3.628105 4.263980 35 H 2.462641 3.526825 4.448718 4.057601 5.570634 36 H 5.009851 3.394148 2.142468 3.849276 1.082842 37 H 4.892672 3.397570 3.860699 2.139876 3.388597 38 H 3.691394 4.781128 4.768314 6.109856 6.070536 39 O 5.617558 6.002356 7.290989 5.276106 7.873117 40 H 5.587418 6.158390 7.420484 5.617896 8.105318 41 H 5.253013 5.937817 7.328049 5.309076 8.051718 6 7 8 9 10 6 C 0.000000 7 C 1.387087 0.000000 8 O 4.758221 5.921263 0.000000 9 Si 5.182562 6.508198 1.632550 0.000000 10 H 4.546219 5.627584 0.968476 2.325979 0.000000 11 C 4.947459 5.400078 3.417853 5.005433 3.100458 12 C 5.345647 5.504985 4.854381 6.345692 4.049320 13 C 4.222121 5.608885 2.953286 1.860750 3.352500 14 C 4.165891 5.486283 3.834725 2.845648 4.359705 15 C 4.243335 5.578752 3.743473 2.840595 3.818006 16 C 4.153940 5.352902 5.077171 4.145509 5.470221 17 C 4.223762 5.439264 5.006487 4.143278 5.044903 18 C 4.183165 5.328892 5.564463 4.660966 5.757633 19 H 4.628702 5.880506 3.861135 2.961277 4.555577 20 H 4.753067 6.033438 3.706728 2.962605 3.591849 21 H 4.604564 5.652593 5.878869 4.991176 6.333772 22 H 4.713620 5.794810 5.767763 4.986546 5.667969 23 H 4.650834 5.611419 6.617334 5.743865 6.771762 24 H 6.102582 6.374696 5.030283 6.475534 4.159869 25 H 5.157479 5.102665 5.564165 6.954971 4.731168 26 C 6.255325 6.541123 4.599049 6.229677 4.168896 27 C 6.145641 6.185454 5.448899 7.050053 4.819343 28 H 2.146743 1.082584 6.858007 7.302212 6.619773 29 H 3.861479 3.385479 5.812044 7.085535 5.213999 30 H 2.135998 3.377216 2.697902 3.220078 2.475313 31 H 6.934082 7.138926 5.318227 6.920893 5.029528 32 H 6.862774 7.289256 4.483051 6.088816 4.027582 33 H 5.897513 5.727037 5.937636 7.504181 5.373097 34 H 4.589805 4.860947 4.018519 5.488142 3.811749 35 H 5.259209 5.916913 2.779551 4.328206 2.733265 36 H 3.383168 2.146279 7.163103 8.087246 6.719160 37 H 1.083182 2.151889 4.976821 5.055256 4.909127 38 H 7.175128 7.160093 6.330481 7.937239 5.671930 39 O 6.048850 7.331294 2.594956 1.637837 3.530073 40 H 6.488502 7.698377 2.660397 2.240298 3.616107 41 H 6.270251 7.595341 2.539654 1.478451 2.919794 11 12 13 14 15 11 C 0.000000 12 C 2.698992 0.000000 13 C 5.845793 6.910826 0.000000 14 C 6.354294 7.689919 1.397335 0.000000 15 C 6.456527 6.989341 1.397431 2.398804 0.000000 16 C 7.338285 8.450661 2.423465 1.388502 2.772240 17 C 7.421436 7.809921 2.425762 2.776390 1.388277 18 C 7.823555 8.505790 2.800276 2.405128 2.402589 19 H 6.241458 7.921856 2.147856 1.083733 3.382768 20 H 6.432060 6.666453 2.155238 3.388160 1.085832 21 H 7.927263 9.191835 3.402255 2.145774 3.855084 22 H 8.060897 8.117037 3.404237 3.859046 2.146256 23 H 8.713842 9.281308 3.883205 3.386863 3.384646 24 H 3.356128 1.091301 7.179437 8.110302 7.169039 25 H 3.530943 1.089741 7.267097 7.998625 7.194992 26 C 1.528965 2.458330 7.221394 7.829393 7.744873 27 C 2.444557 1.533330 7.784975 8.428263 8.080780 28 H 6.435248 6.545041 6.215415 5.918912 6.133130 29 H 3.598534 2.786418 7.035639 7.384741 7.117199 30 H 3.852513 4.550635 2.751939 3.272278 2.986455 31 H 2.181019 3.434415 7.958854 8.449173 8.597946 32 H 2.161473 2.754815 7.281002 8.033536 7.775406 33 H 2.730029 2.165503 8.062929 8.552598 8.385762 34 H 1.091806 3.210009 6.087222 6.375834 6.746204 35 H 1.088774 3.612682 5.397791 5.893306 6.183052 36 H 5.588079 5.169313 7.489172 7.486018 7.463447 37 H 5.744080 6.301932 3.770786 3.495376 3.759588 38 H 3.423420 2.183763 8.754383 9.457689 9.003971 39 O 5.546981 7.398422 2.801442 3.100279 4.079187 40 H 5.236426 7.283579 3.651742 3.940457 4.912957 41 H 5.890987 6.850691 2.717974 3.914734 3.162378 16 17 18 19 20 16 C 0.000000 17 C 2.405053 0.000000 18 C 1.388863 1.388862 0.000000 19 H 2.143303 3.860083 3.385352 0.000000 20 H 3.857933 2.137166 3.380544 4.287401 0.000000 21 H 1.082868 3.386588 2.146102 2.467062 4.940747 22 H 3.387135 1.082659 2.147096 4.942735 2.457305 23 H 2.146584 2.146081 1.082943 4.279241 4.272952 24 H 8.922908 8.068351 8.904142 8.389908 6.690383 25 H 8.602110 7.850777 8.533938 8.321433 6.890301 26 C 8.828796 8.747814 9.250317 7.726775 7.578971 27 C 9.267873 8.945272 9.507438 8.479096 7.856271 28 H 5.546653 5.766879 5.465932 6.324602 6.677780 29 H 7.793880 7.531638 7.864050 7.617207 7.149761 30 H 3.900792 3.657700 4.068687 3.730639 3.278745 31 H 9.467298 9.594748 9.998738 8.226587 8.503403 32 H 9.115927 8.883542 9.502558 7.954113 7.488405 33 H 9.294529 9.133303 9.567130 8.573753 8.278137 34 H 7.247023 7.569363 7.800543 6.202714 6.872055 35 H 7.009579 7.250865 7.619987 5.662625 6.196825 36 H 7.472868 7.441078 7.450447 7.786460 7.747411 37 H 3.220549 3.499003 3.222560 4.055141 4.457014 38 H 10.313286 9.890883 10.514846 9.516429 8.699447 39 O 4.467945 5.199047 5.355212 2.647643 4.431507 40 H 5.314319 6.073643 6.239463 3.376073 5.183216 41 H 5.066768 4.512363 5.309874 4.190825 2.848508 21 22 23 24 25 21 H 0.000000 22 H 4.282008 0.000000 23 H 2.472602 2.473527 0.000000 24 H 9.741608 8.306247 9.710404 0.000000 25 H 9.324939 8.055516 9.212098 1.751477 0.000000 26 C 9.445454 9.307217 10.137681 2.907572 3.408348 27 C 9.910086 9.364124 10.305567 2.168300 2.210685 28 H 5.688368 6.063402 5.546899 7.416687 6.079009 29 H 8.304858 7.858944 8.421119 3.811862 2.267152 30 H 4.678867 4.312374 4.926381 5.068535 4.746248 31 H 10.001061 10.211929 10.882394 3.909796 4.288065 32 H 9.807411 9.417074 10.439826 2.786444 3.817732 33 H 9.846240 9.570508 10.299948 3.043604 2.433507 34 H 7.714028 8.243764 8.621202 4.076988 3.803758 35 H 7.590542 7.981130 8.573602 4.089564 4.501974 36 H 7.758548 7.700976 7.719373 6.135834 4.522332 37 H 3.623470 4.055020 3.626122 6.992571 6.159611 38 H 10.978331 10.259666 11.312980 2.406194 2.714360 39 O 5.041194 6.163218 6.397664 7.614229 8.089267 40 H 5.831024 7.027071 7.282124 7.491475 8.064976 41 H 5.995432 5.145900 6.358907 6.748052 7.479286 26 27 28 29 30 26 C 0.000000 27 C 1.528034 0.000000 28 H 7.576420 7.196035 0.000000 29 H 4.035156 3.155333 4.275794 0.000000 30 H 5.222551 5.449296 4.272030 4.288324 0.000000 31 H 1.091104 2.187201 8.127364 4.623405 6.024784 32 H 1.094119 2.156764 8.351858 4.873518 5.551117 33 H 2.147078 1.093462 6.669953 2.567952 5.567438 34 H 2.169583 2.794719 5.832710 3.200504 3.935600 35 H 2.201795 3.418049 6.927315 4.583384 3.880670 36 H 6.321109 5.584450 2.472297 2.454928 4.932238 37 H 7.128262 7.132173 2.485015 4.944618 2.448174 38 H 2.187961 1.091043 8.151032 3.974902 6.468406 39 O 6.785789 7.835429 8.055365 7.997804 4.323532 40 H 6.372240 7.552834 8.474270 8.029106 4.738558 41 H 6.907078 7.678443 8.403195 7.982194 4.245615 31 32 33 34 35 31 H 0.000000 32 H 1.761531 0.000000 33 H 2.470247 3.049828 0.000000 34 H 2.466300 3.063771 2.633989 0.000000 35 H 2.648471 2.466635 3.781157 1.768010 0.000000 36 H 6.792631 7.207991 4.866639 4.931119 6.395387 37 H 7.800345 7.674597 6.928576 5.422614 5.898419 38 H 2.593841 2.485174 1.761179 3.817855 4.302946 39 O 7.264332 6.684436 8.217623 5.899649 4.665003 40 H 6.748800 6.230357 7.959689 5.623368 4.253643 41 H 7.672170 6.556320 8.285864 6.549762 5.240500 36 37 38 39 40 36 H 0.000000 37 H 4.285767 0.000000 38 H 6.387047 8.172091 0.000000 39 O 8.918530 5.843175 8.734050 0.000000 40 H 9.123901 6.407068 8.407801 0.959976 0.000000 41 H 9.128706 6.139638 8.448978 2.593922 3.088538 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3871613 0.1874765 0.1403459 Leave Link 202 at Wed Feb 28 21:51:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.0429511401 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027685724 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.0401825677 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3449 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.68% GePol: Cavity surface area = 389.642 Ang**2 GePol: Cavity volume = 489.582 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145410438 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.0256415239 Hartrees. Leave Link 301 at Wed Feb 28 21:51:48 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40823 LenP2D= 87992. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.00D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 21:51:51 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:51:51 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000064 -0.000056 0.000077 Rot= 1.000000 0.000020 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18422670265 Leave Link 401 at Wed Feb 28 21:51:59 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35686803. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 6.47D-15 for 3092 2711. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-14 for 1059 989. E= -1403.72127929289 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72127929289 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.86D-04 OVMax= 6.37D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -1403.72129964026 Delta-E= -0.000020347373 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72129964026 IErMin= 2 ErrMin= 2.61D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.64D-04 DE=-2.03D-05 OVMax= 1.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 E= -1403.72130058821 Delta-E= -0.000000947948 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72130058821 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.372D+00 0.678D+00 Coeff: -0.506D-01 0.372D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=7.62D-05 DE=-9.48D-07 OVMax= 5.17D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.11D+00 8.33D-01 E= -1403.72130066662 Delta-E= -0.000000078413 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72130066662 IErMin= 4 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.906D-01 0.319D+00 0.769D+00 Coeff: 0.265D-02-0.906D-01 0.319D+00 0.769D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=3.90D-05 DE=-7.84D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.11D+00 9.84D-01 8.41D-01 E= -1403.72130069181 Delta-E= -0.000000025188 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72130069181 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.490D-01 0.961D-01 0.292D+00 0.658D+00 Coeff: 0.289D-02-0.490D-01 0.961D-01 0.292D+00 0.658D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=2.57D-06 DE=-2.52D-08 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.11D+00 9.92D-01 8.61D-01 9.73D-01 E= -1403.72130069282 Delta-E= -0.000000001010 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72130069282 IErMin= 6 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.850D-02-0.643D-02 0.124D-01 0.304D+00 0.698D+00 Coeff: 0.922D-03-0.850D-02-0.643D-02 0.124D-01 0.304D+00 0.698D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=9.09D-07 DE=-1.01D-09 OVMax= 4.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.11D+00 9.96D-01 8.71D-01 1.04D+00 CP: 8.47D-01 E= -1403.72130069313 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72130069313 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-04 0.327D-02-0.153D-01-0.339D-01 0.300D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.256D-04 0.327D-02-0.153D-01-0.339D-01 0.300D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.30D-07 DE=-3.08D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.93D-09 CP: 1.00D+00 1.11D+00 9.96D-01 8.72D-01 1.07D+00 CP: 9.55D-01 9.66D-01 E= -1403.72130069322 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72130069322 IErMin= 8 ErrMin= 4.26D-08 ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.213D-02-0.567D-02-0.150D-01-0.144D-01 0.475D-01 Coeff-Com: 0.306D+00 0.679D+00 Coeff: -0.925D-04 0.213D-02-0.567D-02-0.150D-01-0.144D-01 0.475D-01 Coeff: 0.306D+00 0.679D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=1.46D-07 DE=-9.05D-11 OVMax= 3.61D-07 Error on total polarization charges = 0.00981 SCF Done: E(RM062X) = -1403.72130069 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 KE= 1.398811511510D+03 PE=-6.861117064176D+03 EE= 2.278558610449D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 22:05:11 2018, MaxMem= 3087007744 cpu: 9436.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:05:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48857315D+02 Leave Link 801 at Wed Feb 28 22:05:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:05:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:05:12 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:05:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:05:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40823 LenP2D= 87992. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 22:05:32 2018, MaxMem= 3087007744 cpu: 236.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:05:32 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:09:22 2018, MaxMem= 3087007744 cpu: 2752.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14462309D+00-3.04787189D-01 2.01024725D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000346054 0.000560814 -0.000026318 2 6 0.000236410 0.000193029 -0.000004176 3 6 0.000231870 0.000003012 -0.000101954 4 6 0.000268555 0.000167677 0.000068052 5 6 0.000241397 -0.000276473 -0.000134287 6 6 0.000281768 -0.000101140 0.000039727 7 6 0.000253701 -0.000345851 -0.000064397 8 8 -0.000880259 -0.000446612 -0.000389707 9 14 -0.001172097 0.000071477 -0.000375740 10 1 -0.000052256 -0.000036394 -0.000017363 11 6 0.000152965 0.000119991 0.000161971 12 6 0.000175297 0.000112982 0.000076067 13 6 -0.000208290 -0.000007728 -0.000111243 14 6 -0.000041801 -0.000024597 -0.000011218 15 6 -0.000115978 -0.000016277 -0.000166641 16 6 0.000218000 -0.000053259 0.000033130 17 6 0.000138895 -0.000042499 -0.000122541 18 6 0.000310238 -0.000059851 -0.000019272 19 1 -0.000010008 -0.000001197 0.000003146 20 1 -0.000021293 -0.000000630 -0.000020193 21 1 0.000029379 -0.000005177 0.000009027 22 1 0.000017103 -0.000004034 -0.000014034 23 1 0.000043302 -0.000007197 -0.000000034 24 1 0.000020175 -0.000020789 -0.000013606 25 1 0.000002671 0.000037675 -0.000003199 26 6 0.000408277 -0.000219199 0.000510542 27 6 0.000261822 -0.000084646 0.000654668 28 1 0.000020899 -0.000048859 -0.000009526 29 1 0.000017315 0.000004015 -0.000014039 30 1 0.000024159 0.000026923 0.000013560 31 1 0.000034059 -0.000022746 0.000072441 32 1 0.000060208 -0.000042887 0.000030383 33 1 -0.000002454 0.000017898 0.000073045 34 1 -0.000016014 0.000024115 0.000021522 35 1 0.000026740 0.000012288 -0.000006792 36 1 0.000018172 -0.000037284 -0.000018825 37 1 0.000025816 -0.000011803 0.000008945 38 1 0.000033236 -0.000028579 0.000075298 39 8 -0.001243848 0.000537200 -0.000176507 40 1 -0.000117645 0.000045338 -0.000025402 41 1 -0.000016541 0.000011275 -0.000004513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243848 RMS 0.000240051 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:09:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 300 Point Number: 66 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.010806 -0.110306 -1.232564 2 6 1.904230 -0.364502 0.579355 3 6 2.948003 -0.821110 1.383287 4 6 0.681913 -0.063872 1.180671 5 6 2.774298 -0.959043 2.753507 6 6 0.500296 -0.215462 2.548181 7 6 1.550969 -0.656659 3.339030 8 8 -1.016203 -0.006907 -1.957082 9 14 -2.489347 0.602485 -1.605365 10 1 -0.184061 0.484191 -1.891442 11 6 1.868853 -1.839072 -1.920408 12 6 3.827194 -0.004532 -1.630718 13 6 -2.758045 1.050813 0.180466 14 6 -3.373710 0.159191 1.062799 15 6 -2.358088 2.296750 0.670863 16 6 -3.587885 0.503708 2.390720 17 6 -2.560615 2.642934 1.999942 18 6 -3.181281 1.746104 2.859830 19 1 -3.701557 -0.807667 0.699235 20 1 -1.886722 3.014341 0.006101 21 1 -4.075753 -0.194475 3.059397 22 1 -2.243744 3.612594 2.362576 23 1 -3.351097 2.017153 3.894461 24 1 3.935231 0.761565 -2.400368 25 1 4.409944 0.326670 -0.771507 26 6 3.040316 -1.960196 -2.895466 27 6 4.254400 -1.371581 -2.178233 28 1 1.420963 -0.763374 4.408469 29 1 3.907267 -1.068609 0.943278 30 1 -0.140763 0.298382 0.576508 31 1 3.203884 -2.994969 -3.200423 32 1 2.832668 -1.380763 -3.800030 33 1 4.532231 -2.033144 -1.353125 34 1 1.964123 -2.566546 -1.111862 35 1 0.896971 -1.975849 -2.391754 36 1 3.596703 -1.305274 3.366956 37 1 -0.459652 0.025321 2.988416 38 1 5.121082 -1.286409 -2.835486 39 8 -3.540124 -0.609550 -1.936046 40 1 -3.283864 -1.227564 -2.624482 41 1 -2.731591 1.805006 -2.430640 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.67642 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. Point Number 67 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:09:22 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.011730 -0.108730 -1.232650 2 6 0 1.905912 -0.363098 0.579304 3 6 0 2.949686 -0.821090 1.382496 4 6 0 0.683857 -0.062657 1.181175 5 6 0 2.776075 -0.961058 2.752505 6 6 0 0.502357 -0.216202 2.548499 7 6 0 1.552865 -0.659186 3.338558 8 8 0 -1.021001 -0.009396 -1.959168 9 14 0 -2.493000 0.602726 -1.606536 10 1 0 -0.188534 0.481008 -1.892923 11 6 0 1.869963 -1.838185 -1.919229 12 6 0 3.828381 -0.003673 -1.630161 13 6 0 -2.759572 1.050766 0.179637 14 6 0 -3.374008 0.159008 1.062704 15 6 0 -2.358936 2.296630 0.669627 16 6 0 -3.586264 0.503317 2.390972 17 6 0 -2.559577 2.642624 1.999051 18 6 0 -3.178976 1.745653 2.859688 19 1 0 -3.702438 -0.807776 0.699465 20 1 0 -1.888558 3.014314 0.004275 21 1 0 -4.073182 -0.194958 3.060244 22 1 0 -2.242226 3.612245 2.361370 23 1 0 -3.347300 2.016541 3.894605 24 1 0 3.936864 0.760175 -2.401993 25 1 0 4.410287 0.330192 -0.771399 26 6 0 3.043362 -1.961822 -2.891676 27 6 0 4.256288 -1.372167 -2.173407 28 1 0 1.422839 -0.767632 4.407820 29 1 0 3.908797 -1.068284 0.942014 30 1 0 -0.138800 0.300731 0.577578 31 1 0 3.207050 -2.997313 -3.194126 32 1 0 2.837806 -1.384238 -3.797891 33 1 0 4.532215 -2.031886 -1.346187 34 1 0 1.962750 -2.564769 -1.109600 35 1 0 0.898991 -1.974787 -2.392520 36 1 0 3.598398 -1.308540 3.365359 37 1 0 -0.457416 0.024307 2.989244 38 1 0 5.124302 -1.288883 -2.829154 39 8 0 -3.546956 -0.606570 -1.937045 40 1 0 -3.293885 -1.224051 -2.627135 41 1 0 -2.732988 1.806182 -2.431116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832779 0.000000 3 C 2.868137 1.394396 0.000000 4 C 2.755344 1.394966 2.397860 0.000000 5 C 4.146341 2.416101 1.388040 2.766510 0.000000 6 C 4.072695 2.422659 2.777566 1.387838 2.401296 7 C 4.627041 2.797462 2.409046 2.401109 1.389542 8 O 3.120120 3.890470 5.252801 3.573671 6.125627 9 Si 4.575866 5.006110 6.370588 4.278608 7.014971 10 H 2.371690 3.348302 4.719349 3.241406 5.696355 11 C 1.866146 2.901696 3.619623 3.764551 4.838955 12 C 1.862599 2.950730 3.242897 4.218426 4.607786 13 C 5.109238 4.891368 6.127507 3.754996 6.427322 14 C 5.860590 5.327647 6.407181 4.065642 6.475608 15 C 5.339208 5.027051 6.197567 3.884136 6.428005 16 C 6.696475 5.847804 6.744607 4.474134 6.538690 17 C 6.237843 5.566923 6.536775 4.302015 6.482546 18 C 6.865085 5.958445 6.806671 4.583544 6.542202 19 H 6.072351 5.627234 6.687111 4.475135 6.797764 20 H 5.147392 5.112297 6.326012 4.179733 6.716782 21 H 7.447317 6.475562 7.247590 5.116427 6.898836 22 H 6.697670 6.015493 6.897000 4.843525 6.800841 23 H 7.715227 6.652078 7.349481 5.285451 6.904072 24 H 2.414228 3.778179 4.218682 4.908991 5.556880 25 H 2.481629 2.928642 2.845710 4.225299 4.093393 26 C 2.692690 3.987156 4.424770 5.075648 5.738445 27 C 2.742141 3.757646 3.828229 5.072504 5.159908 28 H 5.709278 3.880019 3.389204 3.384424 2.146796 29 H 3.041179 2.154158 1.083985 3.386550 2.138325 30 H 2.840662 2.149772 3.383064 1.083118 3.849535 31 H 3.690541 4.782345 5.074214 5.841401 6.300357 32 H 2.981573 4.590314 5.212107 5.583651 6.564341 33 H 3.172422 3.659212 3.378777 5.007521 4.585845 34 H 2.459607 2.775425 3.197656 3.625435 4.260193 35 H 2.462855 3.527487 4.448271 4.058795 5.569773 36 H 5.009865 3.394182 2.142470 3.849342 1.082843 37 H 4.892726 3.397530 3.860658 2.139902 3.388577 38 H 3.691841 4.778357 4.762959 6.107693 6.064368 39 O 5.625212 6.010413 7.298749 5.283836 7.880246 40 H 5.598042 6.169309 7.431130 5.628009 8.115054 41 H 5.255050 5.940353 7.330687 5.311877 8.054646 6 7 8 9 10 6 C 0.000000 7 C 1.387082 0.000000 8 O 4.762609 5.925615 0.000000 9 Si 5.187208 6.512711 1.632735 0.000000 10 H 4.548589 5.630356 0.968445 2.325380 0.000000 11 C 4.945884 5.397677 3.421072 5.009118 3.101090 12 C 5.344980 5.504166 4.860533 6.350444 4.054574 13 C 4.225742 5.612471 2.953144 1.860703 3.351173 14 C 4.168282 5.488446 3.833629 2.845682 4.357368 15 C 4.246349 5.582314 3.744114 2.840458 3.817563 16 C 4.154437 5.353502 5.076137 4.145501 5.467799 17 C 4.224952 5.441361 5.006787 4.143172 5.043995 18 C 4.183052 5.329436 5.564029 4.660901 5.755812 19 H 4.631327 5.882610 3.859513 2.961401 4.552906 20 H 4.756657 6.037835 3.708178 2.962401 3.592643 21 H 4.604117 5.652024 5.877477 4.991204 6.330978 22 H 4.714314 5.796786 5.768424 4.986418 5.667566 23 H 4.649408 5.610732 6.616853 5.743802 6.769870 24 H 6.103812 6.375889 5.036740 6.480793 4.166053 25 H 5.156761 5.102497 5.570009 6.958958 4.736002 26 C 6.252951 6.537145 4.604409 6.235366 4.172539 27 C 6.142039 6.180501 5.454614 7.055099 4.823834 28 H 2.146727 1.082584 6.861910 7.306446 6.622310 29 H 3.861434 3.385440 5.817302 7.090161 5.217787 30 H 2.136079 3.377304 2.703615 3.225494 2.477568 31 H 6.930201 7.132961 5.322517 6.926131 5.032081 32 H 6.862601 7.287364 4.490154 6.096519 4.033210 33 H 5.891098 5.719061 5.941752 7.507503 5.375782 34 H 4.585871 4.856477 4.019262 5.489415 3.810299 35 H 5.259621 5.916386 2.781533 4.332083 2.731893 36 H 3.383184 2.146295 7.167789 8.091835 6.722564 37 H 1.083173 2.151839 4.980516 5.059582 4.910848 38 H 7.171623 7.154883 6.337090 7.943315 5.677611 39 O 6.055529 7.337775 2.595681 1.637821 3.530407 40 H 6.497261 7.707111 2.662249 2.240570 3.617941 41 H 6.273281 7.598402 2.539677 1.478456 2.918901 11 12 13 14 15 11 C 0.000000 12 C 2.698962 0.000000 13 C 5.846697 6.912911 0.000000 14 C 6.354521 7.691060 1.397344 0.000000 15 C 6.456195 6.990230 1.397417 2.398814 0.000000 16 C 7.336953 8.450060 2.423452 1.388487 2.772243 17 C 7.419662 7.808974 2.425753 2.776399 1.388285 18 C 7.821363 8.504231 2.800256 2.405126 2.402583 19 H 6.242671 7.923823 2.147881 1.083734 3.382783 20 H 6.432192 6.668060 2.155212 3.388157 1.085827 21 H 7.925674 9.190821 3.402249 2.145764 3.855087 22 H 8.058586 8.115384 3.404229 3.859055 2.146266 23 H 8.710879 9.278723 3.883186 3.386858 3.384641 24 H 3.355088 1.091310 7.182723 8.112605 7.171655 25 H 3.531659 1.089749 7.268464 7.999280 7.194847 26 C 1.528988 2.458053 7.223759 7.830560 7.746104 27 C 2.444653 1.533295 7.786508 8.428424 8.081095 28 H 6.432538 6.544271 6.219057 5.920997 6.137232 29 H 3.596707 2.784950 7.038376 7.386479 7.119082 30 H 3.852808 4.550307 2.754879 3.274447 2.986820 31 H 2.180996 3.434228 7.960515 8.449455 8.598525 32 H 2.161518 2.754315 7.285644 8.037015 7.779051 33 H 2.730107 2.165564 8.062322 8.550505 8.383765 34 H 1.091802 3.211039 6.085602 6.373293 6.743577 35 H 1.088784 3.612175 5.399542 5.894928 6.183514 36 H 5.585237 5.168248 7.492591 7.488014 7.466863 37 H 5.742706 6.301408 3.774577 3.498030 3.762958 38 H 3.423510 2.183749 8.756840 9.458553 9.005344 39 O 5.555196 7.406299 2.801264 3.100728 4.078566 40 H 5.248201 7.294515 3.652157 3.941342 4.913040 41 H 5.893267 6.853369 2.717976 3.915465 3.161497 16 17 18 19 20 16 C 0.000000 17 C 2.405063 0.000000 18 C 1.388876 1.388852 0.000000 19 H 2.143282 3.860093 3.385347 0.000000 20 H 3.857932 2.137183 3.380542 4.287403 0.000000 21 H 1.082868 3.386592 2.146113 2.467038 4.940745 22 H 3.387145 1.082659 2.147088 4.942745 2.457336 23 H 2.146594 2.146069 1.082944 4.279230 4.272956 24 H 8.923897 8.069482 8.904584 8.392642 6.693789 25 H 8.600895 7.848677 8.531426 8.323143 6.890692 26 C 8.828093 8.747174 9.248840 7.728773 7.581049 27 C 9.265885 8.943375 9.504525 8.480168 7.857649 28 H 5.547441 5.769892 5.467177 6.326292 6.682790 29 H 7.793931 7.531801 7.863348 7.619554 7.152363 30 H 3.900571 3.655846 4.066755 3.734054 3.279309 31 H 9.465561 9.593329 9.996285 8.227706 8.504978 32 H 9.117761 8.885487 9.503748 7.958222 7.492813 33 H 9.289957 9.128809 9.561466 8.572785 8.277331 34 H 7.242839 7.565190 7.795661 6.201137 6.870187 35 H 7.010015 7.250384 7.619526 5.665283 6.197273 36 H 7.473394 7.443060 7.450946 7.788450 7.751816 37 H 3.221347 3.500735 3.222842 4.057785 4.460757 38 H 10.311918 9.889909 10.512647 9.518085 8.702071 39 O 4.468235 5.198561 5.355091 2.648743 4.430554 40 H 5.315137 6.073877 6.239997 3.377346 5.182953 41 H 5.067354 4.511772 5.309913 4.192034 2.846713 21 22 23 24 25 21 H 0.000000 22 H 4.282011 0.000000 23 H 2.472608 2.473513 0.000000 24 H 9.742132 8.306929 9.710028 0.000000 25 H 9.323439 8.052456 9.208448 1.751529 0.000000 26 C 9.444170 9.306028 10.135164 2.906442 3.408429 27 C 9.907421 9.361584 10.301391 2.168217 2.210739 28 H 5.687720 6.066629 5.547002 7.418091 6.079011 29 H 8.304312 7.858563 8.419316 3.811355 2.267820 30 H 4.678537 4.309576 4.923530 5.069513 4.744976 31 H 9.998606 10.210015 10.878802 3.908813 4.288319 32 H 9.808677 9.418495 10.440082 2.784774 3.817279 33 H 9.840924 9.565314 10.292833 3.043809 2.434062 34 H 7.709480 8.239233 8.615516 4.077089 3.805997 35 H 7.590977 7.980078 8.572609 4.087637 4.502239 36 H 7.757982 7.702922 7.718742 6.136488 4.522982 37 H 3.623104 4.056238 3.624928 6.994042 6.158776 38 H 10.976128 10.258086 11.309412 2.406473 2.713960 39 O 5.041749 6.162555 6.397555 7.621793 8.096541 40 H 5.832034 7.027156 7.282677 7.501437 8.075499 41 H 5.996309 5.144962 6.358961 6.751436 7.480614 26 27 28 29 30 26 C 0.000000 27 C 1.528003 0.000000 28 H 7.571977 7.190720 0.000000 29 H 4.030455 3.149435 4.275769 0.000000 30 H 5.223123 5.448238 4.272104 4.288363 0.000000 31 H 1.091106 2.187205 8.120620 4.617494 6.024745 32 H 1.094112 2.156660 8.349612 4.869655 5.553739 33 H 2.147121 1.093462 6.661468 2.559890 5.564202 34 H 2.169576 2.795406 5.827790 3.199326 3.933722 35 H 2.201738 3.417982 6.926491 4.582554 3.882843 36 H 6.315483 5.578064 2.472319 2.454928 4.932355 37 H 7.126386 7.128963 2.484931 4.944565 2.448277 38 H 2.187937 1.091050 8.145326 3.968353 6.467838 39 O 6.795611 7.844273 8.061149 8.005649 4.331518 40 H 6.385529 7.565243 8.482122 8.040007 4.748653 41 H 6.912032 7.682336 8.406335 7.984602 4.248345 31 32 33 34 35 31 H 0.000000 32 H 1.761501 0.000000 33 H 2.470423 3.049807 0.000000 34 H 2.465892 3.063704 2.634784 0.000000 35 H 2.648635 2.466336 3.781321 1.767921 0.000000 36 H 6.784685 7.203914 4.857356 4.927343 6.394048 37 H 7.796959 7.675134 6.922449 5.418584 5.899119 38 H 2.593799 2.485077 1.761197 3.818397 4.302832 39 O 7.274098 6.695723 8.225184 5.905597 4.673962 40 H 6.762255 6.244514 7.971277 5.633174 4.266012 41 H 7.677226 6.563581 8.288004 6.549929 5.242946 36 37 38 39 40 36 H 0.000000 37 H 4.285740 0.000000 38 H 6.379715 8.169076 0.000000 39 O 8.925488 5.849068 8.743691 0.000000 40 H 9.133492 6.414645 8.420860 0.959975 0.000000 41 H 9.131651 6.142769 8.454280 2.593843 3.087934 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3869733 0.1873729 0.1402715 Leave Link 202 at Wed Feb 28 22:09:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.7432178957 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027675518 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.7404503440 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3451 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.53% GePol: Cavity surface area = 389.730 Ang**2 GePol: Cavity volume = 489.693 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145413885 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.7259089555 Hartrees. Leave Link 301 at Wed Feb 28 22:09:23 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40821 LenP2D= 87975. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.00D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 22:09:26 2018, MaxMem= 3087007744 cpu: 30.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:09:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 -0.000055 0.000078 Rot= 1.000000 0.000021 0.000000 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18429030839 Leave Link 401 at Wed Feb 28 22:09:33 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 7.27D-15 for 3352 2848. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 1061 991. E= -1403.72135909986 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72135909986 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=8.06D-04 OVMax= 6.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1403.72137992660 Delta-E= -0.000020826739 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72137992660 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.64D-04 DE=-2.08D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1403.72138089394 Delta-E= -0.000000967337 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72138089394 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.373D+00 0.678D+00 Coeff: -0.507D-01 0.373D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=7.61D-05 DE=-9.67D-07 OVMax= 5.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.11D+00 8.30D-01 E= -1403.72138097378 Delta-E= -0.000000079845 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72138097378 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.898D-01 0.319D+00 0.768D+00 Coeff: 0.261D-02-0.898D-01 0.319D+00 0.768D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.84D-05 DE=-7.98D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.11D+00 9.81D-01 8.43D-01 E= -1403.72138099929 Delta-E= -0.000000025502 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72138099929 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.486D-01 0.956D-01 0.291D+00 0.659D+00 Coeff: 0.287D-02-0.486D-01 0.956D-01 0.291D+00 0.659D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=2.54D-06 DE=-2.55D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 1.11D+00 9.90D-01 8.63D-01 9.74D-01 E= -1403.72138100043 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72138100043 IErMin= 6 ErrMin= 5.59D-07 ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-03-0.847D-02-0.646D-02 0.123D-01 0.304D+00 0.697D+00 Coeff: 0.920D-03-0.847D-02-0.646D-02 0.123D-01 0.304D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=9.04D-07 DE=-1.14D-09 OVMax= 4.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.11D+00 9.93D-01 8.73D-01 1.04D+00 CP: 8.50D-01 E= -1403.72138100050 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72138100050 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.323D-02-0.152D-01-0.339D-01 0.300D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.237D-04 0.323D-02-0.152D-01-0.339D-01 0.300D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.46D-07 DE=-6.87D-11 OVMax= 1.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 1.11D+00 9.93D-01 8.74D-01 1.07D+00 CP: 9.57D-01 9.64D-01 E= -1403.72138100060 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72138100060 IErMin= 8 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-04 0.213D-02-0.567D-02-0.150D-01-0.147D-01 0.472D-01 Coeff-Com: 0.308D+00 0.678D+00 Coeff: -0.928D-04 0.213D-02-0.567D-02-0.150D-01-0.147D-01 0.472D-01 Coeff: 0.308D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.46D-09 MaxDP=1.42D-07 DE=-1.01D-10 OVMax= 3.63D-07 Error on total polarization charges = 0.00981 SCF Done: E(RM062X) = -1403.72138100 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0035 KE= 1.398810212345D+03 PE=-6.860515137512D+03 EE= 2.278257635211D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.12 (included in total energy above) Leave Link 502 at Wed Feb 28 22:22:40 2018, MaxMem= 3087007744 cpu: 9369.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:22:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49352142D+02 Leave Link 801 at Wed Feb 28 22:22:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:22:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:22:40 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:22:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:22:41 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40821 LenP2D= 87975. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 22:23:00 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:23:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:26:50 2018, MaxMem= 3087007744 cpu: 2753.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14385486D+00-3.05773474D-01 2.00941936D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000296364 0.000530778 -0.000033635 2 6 0.000217654 0.000182857 -0.000006602 3 6 0.000218522 0.000002627 -0.000106530 4 6 0.000252212 0.000158603 0.000070310 5 6 0.000236984 -0.000264296 -0.000136987 6 6 0.000274237 -0.000097920 0.000044239 7 6 0.000252440 -0.000331169 -0.000062466 8 8 -0.000843852 -0.000441464 -0.000357244 9 14 -0.001115643 0.000071805 -0.000363449 10 1 -0.000050015 -0.000035844 -0.000016447 11 6 0.000146309 0.000109991 0.000152760 12 6 0.000153173 0.000120480 0.000070232 13 6 -0.000202718 -0.000005967 -0.000109232 14 6 -0.000038876 -0.000023374 -0.000012070 15 6 -0.000111950 -0.000014790 -0.000162578 16 6 0.000217162 -0.000053014 0.000031505 17 6 0.000139443 -0.000042139 -0.000119266 18 6 0.000308562 -0.000060207 -0.000018615 19 1 -0.000009631 -0.000001157 0.000002928 20 1 -0.000020718 -0.000000484 -0.000019660 21 1 0.000029174 -0.000005213 0.000008710 22 1 0.000017113 -0.000004045 -0.000013621 23 1 0.000043004 -0.000007353 -0.000000093 24 1 0.000017460 -0.000020323 -0.000013721 25 1 0.000000530 0.000038568 -0.000004392 26 6 0.000402876 -0.000217626 0.000503768 27 6 0.000250776 -0.000070391 0.000646757 28 1 0.000021384 -0.000046728 -0.000009189 29 1 0.000016094 0.000004075 -0.000014443 30 1 0.000022501 0.000025621 0.000014113 31 1 0.000034342 -0.000022216 0.000072114 32 1 0.000059499 -0.000043206 0.000030223 33 1 -0.000002884 0.000019305 0.000071516 34 1 -0.000016464 0.000023374 0.000020226 35 1 0.000026714 0.000011094 -0.000007616 36 1 0.000018210 -0.000035534 -0.000019221 37 1 0.000025399 -0.000011422 0.000009603 38 1 0.000032098 -0.000026503 0.000074692 39 8 -0.001191236 0.000527588 -0.000187834 40 1 -0.000112136 0.000044695 -0.000024502 41 1 -0.000014113 0.000010923 -0.000004284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191236 RMS 0.000230826 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:26:50 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 300 Point Number: 67 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.011730 -0.108730 -1.232650 2 6 1.905912 -0.363098 0.579304 3 6 2.949686 -0.821090 1.382496 4 6 0.683857 -0.062657 1.181175 5 6 2.776075 -0.961058 2.752505 6 6 0.502357 -0.216202 2.548499 7 6 1.552865 -0.659186 3.338558 8 8 -1.021001 -0.009396 -1.959168 9 14 -2.493000 0.602726 -1.606536 10 1 -0.188534 0.481008 -1.892923 11 6 1.869963 -1.838185 -1.919229 12 6 3.828381 -0.003673 -1.630161 13 6 -2.759572 1.050766 0.179637 14 6 -3.374008 0.159008 1.062704 15 6 -2.358936 2.296630 0.669627 16 6 -3.586264 0.503317 2.390972 17 6 -2.559577 2.642624 1.999051 18 6 -3.178976 1.745653 2.859688 19 1 -3.702438 -0.807776 0.699465 20 1 -1.888558 3.014314 0.004275 21 1 -4.073182 -0.194958 3.060244 22 1 -2.242226 3.612245 2.361370 23 1 -3.347300 2.016541 3.894605 24 1 3.936864 0.760175 -2.401993 25 1 4.410287 0.330192 -0.771399 26 6 3.043362 -1.961822 -2.891676 27 6 4.256288 -1.372167 -2.173407 28 1 1.422839 -0.767632 4.407820 29 1 3.908797 -1.068284 0.942014 30 1 -0.138800 0.300731 0.577578 31 1 3.207050 -2.997313 -3.194126 32 1 2.837806 -1.384238 -3.797891 33 1 4.532215 -2.031886 -1.346187 34 1 1.962750 -2.564769 -1.109600 35 1 0.898991 -1.974787 -2.392520 36 1 3.598398 -1.308540 3.365359 37 1 -0.457416 0.024307 2.989244 38 1 5.124302 -1.288883 -2.829154 39 8 -3.546956 -0.606570 -1.937045 40 1 -3.293885 -1.224051 -2.627135 41 1 -2.732988 1.806182 -2.431116 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.79287 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. Point Number 68 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:26:51 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012542 -0.107188 -1.232760 2 6 0 1.907511 -0.361723 0.579233 3 6 0 2.951328 -0.821072 1.381645 4 6 0 0.685746 -0.061469 1.181713 5 6 0 2.777881 -0.963049 2.751450 6 6 0 0.504433 -0.216943 2.548862 7 6 0 1.554817 -0.661688 3.338087 8 8 0 -1.025760 -0.011941 -1.961147 9 14 0 -2.496596 0.602978 -1.607707 10 1 0 -0.192961 0.477768 -1.894373 11 6 0 1.871062 -1.837341 -1.918076 12 6 0 3.829442 -0.002732 -1.629626 13 6 0 -2.761108 1.050730 0.178795 14 6 0 -3.374294 0.158828 1.062598 15 6 0 -2.359783 2.296516 0.668380 16 6 0 -3.584595 0.502914 2.391220 17 6 0 -2.558499 2.642307 1.998154 18 6 0 -3.176606 1.745183 2.859545 19 1 0 -3.703310 -0.807882 0.699687 20 1 0 -1.890406 3.014299 0.002434 21 1 0 -4.070541 -0.195461 3.061093 22 1 0 -2.240657 3.611882 2.360161 23 1 0 -3.343402 2.015895 3.894756 24 1 0 3.938310 0.758801 -2.403700 25 1 0 4.410475 0.333917 -0.771349 26 6 0 3.046471 -1.963491 -2.887809 27 6 0 4.258159 -1.372667 -2.168480 28 1 0 1.424823 -0.771846 4.407178 29 1 0 3.910271 -1.067944 0.940649 30 1 0 -0.136924 0.303044 0.578725 31 1 0 3.210357 -2.999709 -3.187658 32 1 0 2.843041 -1.387844 -3.795726 33 1 0 4.532177 -2.030466 -1.339099 34 1 0 1.961302 -2.563018 -1.107354 35 1 0 0.901051 -1.973799 -2.393398 36 1 0 3.600154 -1.311760 3.363672 37 1 0 -0.455143 0.023294 2.990161 38 1 0 5.127531 -1.291256 -2.822673 39 8 0 -3.553730 -0.603541 -1.938139 40 1 0 -3.303760 -1.220499 -2.629822 41 1 0 -2.734222 1.807382 -2.431596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832796 0.000000 3 C 2.868111 1.394424 0.000000 4 C 2.755387 1.394935 2.397880 0.000000 5 C 4.146344 2.416125 1.388023 2.766577 0.000000 6 C 4.072727 2.422608 2.777528 1.387856 2.401308 7 C 4.627054 2.797436 2.409007 2.401145 1.389550 8 O 3.125843 3.896147 5.257963 3.579005 6.130323 9 Si 4.580092 5.010940 6.375266 4.283650 7.019601 10 H 2.375741 3.351934 4.722905 3.244258 5.699608 11 C 1.866308 2.900919 3.617725 3.763959 4.836443 12 C 1.862670 2.949874 3.241685 4.217808 4.606714 13 C 5.110870 4.894015 6.130450 3.758143 6.430728 14 C 5.861522 5.329361 6.409016 4.067757 6.477661 15 C 5.339415 5.028318 6.199677 3.885724 6.431138 16 C 6.695774 5.847574 6.744662 4.474064 6.539107 17 C 6.236421 5.566218 6.537069 4.301408 6.484058 18 C 6.863344 5.957107 6.805984 4.582234 6.542333 19 H 6.074231 5.629821 6.689503 4.478090 6.799974 20 H 5.148047 5.114138 6.328877 4.181819 6.720811 21 H 7.446400 6.474904 7.246971 5.115886 6.898258 22 H 6.695541 6.014029 6.896759 4.842116 6.802120 23 H 7.712655 6.649651 7.347635 5.282999 6.902997 24 H 2.414461 3.778572 4.218882 4.909909 5.557601 25 H 2.481442 2.927936 2.845785 4.224261 4.093604 26 C 2.693336 3.985382 4.420680 5.074615 5.733608 27 C 2.742226 3.754661 3.823016 5.070026 5.154097 28 H 5.709298 3.879993 3.389173 3.384449 2.146803 29 H 3.041075 2.154163 1.083972 3.386542 2.138296 30 H 2.840769 2.149797 3.383136 1.083166 3.849651 31 H 3.690943 4.779733 5.068736 5.839376 6.293490 32 H 2.983052 4.590033 5.209426 5.584630 6.561265 33 H 3.171572 3.654255 3.371079 5.002647 4.577066 34 H 2.459563 2.773656 3.195253 3.622791 4.256415 35 H 2.463073 3.528213 4.447849 4.060145 5.568982 36 H 5.009860 3.394217 2.142471 3.849409 1.082843 37 H 4.892807 3.397491 3.860611 2.139929 3.388554 38 H 3.692289 4.775513 4.757439 6.105484 6.058005 39 O 5.632700 6.018372 7.306440 5.291547 7.887382 40 H 5.608414 6.180039 7.441608 5.638023 8.124699 41 H 5.256857 5.942709 7.333147 5.314582 8.057452 6 7 8 9 10 6 C 0.000000 7 C 1.387076 0.000000 8 O 4.766938 5.929876 0.000000 9 Si 5.191870 6.517224 1.632913 0.000000 10 H 4.550970 5.633092 0.968415 2.324778 0.000000 11 C 4.944381 5.395315 3.424255 5.012776 3.101691 12 C 5.344281 5.503301 4.866516 6.355008 4.059643 13 C 4.229418 5.616112 2.952974 1.860656 3.349880 14 C 4.170697 5.490649 3.832467 2.845725 4.355030 15 C 4.249403 5.585911 3.744730 2.840310 3.817154 16 C 4.154900 5.354102 5.075018 4.145500 5.465357 17 C 4.226126 5.443452 5.007034 4.143058 5.043091 18 C 4.182883 5.329952 5.563514 4.660835 5.753974 19 H 4.633979 5.884762 3.857827 2.961545 4.550230 20 H 4.760303 6.042270 3.709635 2.962177 3.593492 21 H 4.603611 5.651438 5.875990 4.991242 6.328152 22 H 4.714980 5.798738 5.769036 4.986280 5.667168 23 H 4.647885 5.609981 6.616282 5.743737 6.767949 24 H 6.105036 6.377064 5.043004 6.485823 4.172025 25 H 5.156007 5.102301 5.575651 6.962723 4.740622 26 C 6.250582 6.533108 4.609806 6.241075 4.176192 27 C 6.138361 6.175421 5.460253 7.060053 4.828220 28 H 2.146712 1.082584 6.865739 7.310712 6.624825 29 H 3.861384 3.385398 5.822367 7.094649 5.221407 30 H 2.136156 3.377391 2.709280 3.230867 2.479896 31 H 6.926288 7.126885 5.326891 6.931443 5.034680 32 H 6.862499 7.285472 4.497378 6.104303 4.038930 33 H 5.884542 5.710893 5.945759 7.510715 5.378336 34 H 4.581970 4.852033 4.019887 5.490604 3.808756 35 H 5.260207 5.915992 2.783582 4.336023 2.730580 36 H 3.383198 2.146312 7.172329 8.096369 6.725859 37 H 1.083164 2.151788 4.984205 5.063987 4.912633 38 H 7.168025 7.149518 6.343647 7.949313 5.683205 39 O 6.062287 7.344330 2.596373 1.637805 3.530710 40 H 6.506015 7.715826 2.664024 2.240825 3.619678 41 H 6.276284 7.601407 2.539705 1.478461 2.917959 11 12 13 14 15 11 C 0.000000 12 C 2.698934 0.000000 13 C 5.847635 6.914877 0.000000 14 C 6.354752 7.692073 1.397353 0.000000 15 C 6.455895 6.990986 1.397404 2.398823 0.000000 16 C 7.335600 8.449309 2.423439 1.388474 2.772247 17 C 7.417892 7.807869 2.425744 2.776410 1.388294 18 C 7.819149 8.502504 2.800236 2.405124 2.402576 19 H 6.243885 7.925675 2.147909 1.083736 3.382799 20 H 6.432373 6.669540 2.155186 3.388154 1.085823 21 H 7.924049 9.189654 3.402242 2.145755 3.855090 22 H 8.056276 8.113566 3.404222 3.859066 2.146277 23 H 8.707875 9.275956 3.883166 3.386853 3.384636 24 H 3.353997 1.091318 7.185869 8.114762 7.174136 25 H 3.532416 1.089757 7.269676 7.999790 7.194512 26 C 1.529013 2.457772 7.226172 7.831741 7.747369 27 C 2.444760 1.533259 7.787982 8.428504 8.081326 28 H 6.429872 6.543450 6.222783 5.923166 6.141392 29 H 3.594809 2.783438 7.041059 7.388148 7.120906 30 H 3.853216 4.549986 2.757775 3.276507 2.987152 31 H 2.180973 3.434035 7.962252 8.449772 8.599156 32 H 2.161564 2.753817 7.290401 8.040569 7.782809 33 H 2.730210 2.165629 8.061624 8.548301 8.381639 34 H 1.091797 3.212130 6.083955 6.370692 6.740925 35 H 1.088794 3.611637 5.401422 5.896658 6.184102 36 H 5.582370 5.167123 7.496030 7.490027 7.470282 37 H 5.741427 6.300856 3.778476 3.500759 3.766412 38 H 3.423608 2.183733 8.759243 9.459339 9.006633 39 O 5.563366 7.413999 2.801120 3.101262 4.077963 40 H 5.259835 7.305199 3.652572 3.942268 4.913107 41 H 5.895451 6.855753 2.717974 3.916224 3.160586 16 17 18 19 20 16 C 0.000000 17 C 2.405073 0.000000 18 C 1.388890 1.388841 0.000000 19 H 2.143260 3.860105 3.385343 0.000000 20 H 3.857931 2.137201 3.380540 4.287406 0.000000 21 H 1.082867 3.386596 2.146123 2.467014 4.940743 22 H 3.387155 1.082659 2.147079 4.942757 2.457369 23 H 2.146604 2.146057 1.082944 4.279219 4.272959 24 H 8.924732 8.070468 8.904871 8.395229 6.697066 25 H 8.599508 7.846363 8.528707 8.324731 6.890884 26 C 8.827363 8.746525 9.247325 7.730789 7.583182 27 C 9.263771 8.941347 9.501460 8.481176 7.858956 28 H 5.548276 5.772927 5.468432 6.328076 6.687856 29 H 7.793893 7.531884 7.862549 7.621832 7.154916 30 H 3.900195 3.653897 4.064674 3.737365 3.279896 31 H 9.463805 9.591907 9.993795 8.228872 8.506630 32 H 9.119636 8.887508 9.504979 7.962399 7.497359 33 H 9.285219 9.124131 9.555599 8.571734 8.276409 34 H 7.238572 7.560965 7.790698 6.199494 6.868315 35 H 7.010542 7.250010 7.619155 5.668040 6.197852 36 H 7.473910 7.445018 7.451411 7.790462 7.756221 37 H 3.222148 3.502487 3.223092 4.060507 4.464595 38 H 10.310425 9.888800 10.510293 9.519686 8.704624 39 O 4.468618 5.198116 5.355044 2.649953 4.429586 40 H 5.316002 6.074112 6.240559 3.378686 5.182649 41 H 5.067970 4.511171 5.309966 4.193288 2.844850 21 22 23 24 25 21 H 0.000000 22 H 4.282014 0.000000 23 H 2.472614 2.473500 0.000000 24 H 9.742499 8.307472 9.709489 0.000000 25 H 9.321775 8.049159 9.204575 1.751581 0.000000 26 C 9.442840 9.304821 10.132580 2.905273 3.408518 27 C 9.904620 9.358896 10.297034 2.168130 2.210793 28 H 5.687108 6.069851 5.547076 7.419471 6.078977 29 H 8.303667 7.858099 8.417399 3.810834 2.268558 30 H 4.678034 4.306695 4.920511 5.070513 4.743678 31 H 9.996107 10.208084 10.875138 3.907800 4.288577 32 H 9.809962 9.419989 10.440356 2.783062 3.816827 33 H 9.835431 9.559912 10.285477 3.044021 2.434638 34 H 7.704830 8.234653 8.609729 4.077199 3.808356 35 H 7.591488 7.979128 8.571693 4.085602 4.502515 36 H 7.757400 7.704828 7.718052 6.137113 4.523634 37 H 3.622705 4.057453 3.623644 6.995509 6.157895 38 H 10.973787 10.256351 11.305654 2.406765 2.713538 39 O 5.042414 6.161926 6.397527 7.629114 8.103628 40 H 5.833109 7.027234 7.283264 7.511081 8.085762 41 H 5.997229 5.144003 6.359034 6.754478 7.481591 26 27 28 29 30 26 C 0.000000 27 C 1.527971 0.000000 28 H 7.567469 7.185266 0.000000 29 H 4.025573 3.143336 4.275740 0.000000 30 H 5.223795 5.447191 4.272176 4.288401 0.000000 31 H 1.091107 2.187208 8.113756 4.611345 6.024790 32 H 1.094105 2.156553 8.347360 4.865651 5.556537 33 H 2.147163 1.093461 6.652780 2.551562 5.560919 34 H 2.169572 2.796154 5.822900 3.198131 3.931885 35 H 2.201675 3.417911 6.925811 4.581686 3.885218 36 H 6.309701 5.571479 2.472343 2.454926 4.932471 37 H 7.124545 7.125693 2.484845 4.944506 2.448376 38 H 2.187911 1.091057 8.139446 3.961588 6.467286 39 O 6.805438 7.853039 8.067054 8.013389 4.339478 40 H 6.398752 7.577507 8.490003 8.050701 4.758656 41 H 6.916937 7.686047 8.409453 7.986790 4.251003 31 32 33 34 35 31 H 0.000000 32 H 1.761470 0.000000 33 H 2.470588 3.049780 0.000000 34 H 2.465462 3.063632 2.635663 0.000000 35 H 2.648817 2.466006 3.781512 1.767829 0.000000 36 H 6.776506 7.199721 4.847810 4.923571 6.392754 37 H 7.793579 7.675779 6.916198 5.414595 5.900030 38 H 2.593758 2.484966 1.761212 3.818993 4.302705 39 O 7.283940 6.707044 8.232670 5.911457 4.682942 40 H 6.775728 6.258634 7.982727 5.642796 4.278294 41 H 7.682302 6.570858 8.289944 6.549958 5.245378 36 37 38 39 40 36 H 0.000000 37 H 4.285711 0.000000 38 H 6.372140 8.165986 0.000000 39 O 8.932460 5.855110 8.753265 0.000000 40 H 9.142994 6.422293 8.433793 0.959972 0.000000 41 H 9.134467 6.145943 8.459412 2.593770 3.087349 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3867896 0.1872729 0.1401997 Leave Link 202 at Wed Feb 28 22:26:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.4534782026 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027665548 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.4507116478 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3451 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.53% GePol: Cavity surface area = 389.813 Ang**2 GePol: Cavity volume = 489.800 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145417084 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.4361699394 Hartrees. Leave Link 301 at Wed Feb 28 22:26:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40813 LenP2D= 87962. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.01D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 22:26:54 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:26:55 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000071 -0.000054 0.000079 Rot= 1.000000 0.000022 0.000000 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18435216980 Leave Link 401 at Wed Feb 28 22:27:02 2018, MaxMem= 3087007744 cpu: 86.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2050 936. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 1039 991. E= -1403.72143621884 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72143621884 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.24D-04 OVMax= 6.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1403.72145751585 Delta-E= -0.000021297017 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72145751585 IErMin= 2 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.64D-04 DE=-2.13D-05 OVMax= 1.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1403.72145850172 Delta-E= -0.000000985869 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72145850172 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 4.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.372D+00 0.678D+00 Coeff: -0.507D-01 0.372D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=7.57D-05 DE=-9.86D-07 OVMax= 5.29D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.11D+00 8.29D-01 E= -1403.72145858264 Delta-E= -0.000000080921 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72145858264 IErMin= 4 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.890D-01 0.319D+00 0.767D+00 Coeff: 0.258D-02-0.890D-01 0.319D+00 0.767D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=3.78D-05 DE=-8.09D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.11D+00 9.80D-01 8.43D-01 E= -1403.72145860851 Delta-E= -0.000000025864 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72145860851 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.482D-01 0.953D-01 0.290D+00 0.660D+00 Coeff: 0.285D-02-0.482D-01 0.953D-01 0.290D+00 0.660D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=2.51D-06 DE=-2.59D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.11D+00 9.89D-01 8.65D-01 9.74D-01 E= -1403.72145860957 Delta-E= -0.000000001064 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72145860957 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-03-0.842D-02-0.652D-02 0.120D-01 0.305D+00 0.697D+00 Coeff: 0.918D-03-0.842D-02-0.652D-02 0.120D-01 0.305D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=8.99D-07 DE=-1.06D-09 OVMax= 4.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.11D+00 9.92D-01 8.75D-01 1.04D+00 CP: 8.52D-01 E= -1403.72145860981 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72145860981 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04 0.320D-02-0.152D-01-0.338D-01 0.301D-01 0.267D+00 Coeff-Com: 0.749D+00 Coeff: -0.217D-04 0.320D-02-0.152D-01-0.338D-01 0.301D-01 0.267D+00 Coeff: 0.749D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.61D-07 DE=-2.40D-10 OVMax= 1.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.00D-09 CP: 1.00D+00 1.11D+00 9.92D-01 8.76D-01 1.07D+00 CP: 9.59D-01 9.63D-01 E= -1403.72145860976 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72145860981 IErMin= 8 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-04 0.213D-02-0.569D-02-0.151D-01-0.151D-01 0.470D-01 Coeff-Com: 0.309D+00 0.678D+00 Coeff: -0.929D-04 0.213D-02-0.569D-02-0.151D-01-0.151D-01 0.470D-01 Coeff: 0.309D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=1.38D-07 DE= 5.64D-11 OVMax= 3.65D-07 Error on total polarization charges = 0.00981 SCF Done: E(RM062X) = -1403.72145861 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0035 KE= 1.398808989437D+03 PE=-6.859933294884D+03 EE= 2.277966676897D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 22:40:14 2018, MaxMem= 3087007744 cpu: 9429.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:40:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49837876D+02 Leave Link 801 at Wed Feb 28 22:40:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:40:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:40:15 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:40:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:40:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40813 LenP2D= 87962. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 22:40:35 2018, MaxMem= 3087007744 cpu: 235.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:40:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 22:44:24 2018, MaxMem= 3087007744 cpu: 2752.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14321927D+00-3.06722215D-01 2.00871346D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000249556 0.000501390 -0.000040194 2 6 0.000199821 0.000173090 -0.000008645 3 6 0.000205829 0.000002554 -0.000110416 4 6 0.000236403 0.000149740 0.000072267 5 6 0.000232696 -0.000252248 -0.000139097 6 6 0.000267014 -0.000094789 0.000048678 7 6 0.000250976 -0.000316804 -0.000060315 8 8 -0.000809154 -0.000436035 -0.000327703 9 14 -0.001061537 0.000072197 -0.000351738 10 1 -0.000047944 -0.000035324 -0.000015721 11 6 0.000140318 0.000100133 0.000144027 12 6 0.000132527 0.000126938 0.000065358 13 6 -0.000197032 -0.000004338 -0.000107203 14 6 -0.000036008 -0.000022276 -0.000012906 15 6 -0.000107959 -0.000013394 -0.000158551 16 6 0.000216094 -0.000052799 0.000029792 17 6 0.000139711 -0.000041795 -0.000116082 18 6 0.000306582 -0.000060567 -0.000018035 19 1 -0.000009213 -0.000001105 0.000002782 20 1 -0.000020146 -0.000000343 -0.000019117 21 1 0.000028943 -0.000005245 0.000008378 22 1 0.000017082 -0.000004047 -0.000013213 23 1 0.000042653 -0.000007501 -0.000000179 24 1 0.000014959 -0.000019807 -0.000013694 25 1 -0.000001495 0.000039216 -0.000005413 26 6 0.000397322 -0.000215651 0.000496574 27 6 0.000240194 -0.000056758 0.000637911 28 1 0.000021840 -0.000044658 -0.000008858 29 1 0.000015001 0.000004212 -0.000014497 30 1 0.000020908 0.000024320 0.000014539 31 1 0.000034469 -0.000021525 0.000071709 32 1 0.000058713 -0.000043425 0.000030051 33 1 -0.000003246 0.000020454 0.000069726 34 1 -0.000016760 0.000022603 0.000018961 35 1 0.000026602 0.000009932 -0.000008304 36 1 0.000018237 -0.000033799 -0.000019555 37 1 0.000024993 -0.000011061 0.000010260 38 1 0.000031023 -0.000024438 0.000073899 39 8 -0.001141503 0.000519324 -0.000196636 40 1 -0.000106646 0.000043054 -0.000024800 41 1 -0.000011824 0.000010575 -0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141503 RMS 0.000222109 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 22:44:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 300 Point Number: 68 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012542 -0.107188 -1.232760 2 6 1.907511 -0.361723 0.579233 3 6 2.951328 -0.821072 1.381645 4 6 0.685746 -0.061469 1.181713 5 6 2.777881 -0.963049 2.751450 6 6 0.504433 -0.216943 2.548862 7 6 1.554817 -0.661688 3.338087 8 8 -1.025760 -0.011941 -1.961147 9 14 -2.496596 0.602978 -1.607707 10 1 -0.192961 0.477768 -1.894373 11 6 1.871062 -1.837341 -1.918076 12 6 3.829442 -0.002732 -1.629626 13 6 -2.761108 1.050730 0.178795 14 6 -3.374294 0.158828 1.062598 15 6 -2.359783 2.296516 0.668380 16 6 -3.584595 0.502914 2.391220 17 6 -2.558499 2.642307 1.998154 18 6 -3.176606 1.745183 2.859545 19 1 -3.703310 -0.807882 0.699687 20 1 -1.890406 3.014299 0.002434 21 1 -4.070541 -0.195461 3.061093 22 1 -2.240657 3.611882 2.360161 23 1 -3.343402 2.015895 3.894756 24 1 3.938310 0.758801 -2.403700 25 1 4.410475 0.333917 -0.771349 26 6 3.046471 -1.963491 -2.887809 27 6 4.258159 -1.372667 -2.168480 28 1 1.424823 -0.771846 4.407178 29 1 3.910271 -1.067944 0.940649 30 1 -0.136924 0.303044 0.578725 31 1 3.210357 -2.999709 -3.187658 32 1 2.843041 -1.387844 -3.795726 33 1 4.532177 -2.030466 -1.339099 34 1 1.961302 -2.563018 -1.107354 35 1 0.901051 -1.973799 -2.393398 36 1 3.600154 -1.311760 3.363672 37 1 -0.455143 0.023294 2.990161 38 1 5.127531 -1.291256 -2.822673 39 8 -3.553730 -0.603541 -1.938139 40 1 -3.303760 -1.220499 -2.629822 41 1 -2.734222 1.807382 -2.431596 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 7.90932 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. Point Number 69 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 22:44:25 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.013242 -0.105683 -1.232893 2 6 0 1.909028 -0.360377 0.579146 3 6 0 2.952928 -0.821051 1.380738 4 6 0 0.687577 -0.060311 1.182287 5 6 0 2.779715 -0.965012 2.750346 6 6 0 0.506523 -0.217685 2.549272 7 6 0 1.556822 -0.664163 3.337618 8 8 0 -1.030479 -0.014542 -1.963026 9 14 0 -2.500135 0.603239 -1.608879 10 1 0 -0.197340 0.474472 -1.895805 11 6 0 1.872154 -1.836544 -1.916950 12 6 0 3.830379 -0.001713 -1.629109 13 6 0 -2.762651 1.050705 0.177939 14 6 0 -3.374567 0.158649 1.062481 15 6 0 -2.360627 2.296409 0.667121 16 6 0 -3.582877 0.502499 2.391463 17 6 0 -2.557384 2.641981 1.997252 18 6 0 -3.174171 1.744695 2.859401 19 1 0 -3.704171 -0.807986 0.699900 20 1 0 -1.892264 3.014295 0.000579 21 1 0 -4.067834 -0.195983 3.061940 22 1 0 -2.239039 3.611507 2.358950 23 1 0 -3.339408 2.015217 3.894913 24 1 0 3.939577 0.757445 -2.405476 25 1 0 4.410507 0.337831 -0.771349 26 6 0 3.049640 -1.965199 -2.883869 27 6 0 4.260013 -1.373080 -2.163461 28 1 0 1.426914 -0.776009 4.406544 29 1 0 3.911692 -1.067583 0.939195 30 1 0 -0.135136 0.305314 0.579949 31 1 0 3.213799 -3.002149 -3.181028 32 1 0 2.848364 -1.391575 -3.793535 33 1 0 4.532126 -2.028894 -1.331887 34 1 0 1.959787 -2.561296 -1.105124 35 1 0 0.903152 -1.972890 -2.394380 36 1 0 3.601974 -1.314926 3.361900 37 1 0 -0.452835 0.022282 2.991169 38 1 0 5.130764 -1.293520 -2.816058 39 8 0 -3.560445 -0.600463 -1.939324 40 1 0 -3.313508 -1.216899 -2.632559 41 1 0 -2.735292 1.808606 -2.432079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832816 0.000000 3 C 2.868070 1.394452 0.000000 4 C 2.755456 1.394905 2.397900 0.000000 5 C 4.146337 2.416151 1.388003 2.766647 0.000000 6 C 4.072777 2.422556 2.777485 1.387875 2.401319 7 C 4.627072 2.797411 2.408964 2.401183 1.389557 8 O 3.131396 3.901659 5.262960 3.584244 6.134888 9 Si 4.584158 5.015648 6.379836 4.288638 7.024177 10 H 2.379644 3.355464 4.726341 3.247109 5.702779 11 C 1.866472 2.900159 3.615805 3.763442 4.833930 12 C 1.862736 2.949003 3.240434 4.217177 4.605590 13 C 5.112420 4.896602 6.133355 3.761269 6.434144 14 C 5.862346 5.330983 6.410795 4.069805 6.479714 15 C 5.339553 5.029533 6.201747 3.887296 6.434268 16 C 6.694953 5.847228 6.744635 4.473885 6.539493 17 C 6.234912 5.565431 6.537295 4.300736 6.485536 18 C 6.861488 5.955653 6.805207 4.580814 6.542412 19 H 6.075997 5.632313 6.691837 4.480979 6.802188 20 H 5.148660 5.115953 6.331714 4.183923 6.724841 21 H 7.445349 6.474116 7.246258 5.115216 6.897639 22 H 6.693335 6.012489 6.896448 4.840647 6.803353 23 H 7.709959 6.647092 7.345678 5.280413 6.901845 24 H 2.414686 3.778971 4.219069 4.910831 5.558294 25 H 2.481251 2.927239 2.845878 4.223200 4.093803 26 C 2.694001 3.983581 4.416480 5.073614 5.728665 27 C 2.742304 3.751611 3.817663 5.067513 5.148135 28 H 5.709323 3.879970 3.389138 3.384476 2.146809 29 H 3.040942 2.154168 1.083958 3.386533 2.138261 30 H 2.840923 2.149826 3.383209 1.083212 3.849767 31 H 3.691352 4.777059 5.063097 5.837356 6.286458 32 H 2.984600 4.589778 5.206682 5.585702 6.558128 33 H 3.170696 3.649196 3.363195 4.997693 4.568086 34 H 2.459515 2.771892 3.192850 3.620178 4.252652 35 H 2.463293 3.529000 4.447452 4.061647 5.568259 36 H 5.009836 3.394253 2.142470 3.849478 1.082843 37 H 4.892914 3.397452 3.860560 2.139957 3.388528 38 H 3.692738 4.772604 4.751767 6.103235 6.051462 39 O 5.640021 6.026231 7.314061 5.299236 7.894525 40 H 5.618553 6.190603 7.451944 5.647958 8.134278 41 H 5.258434 5.944886 7.335428 5.317191 8.060135 6 7 8 9 10 6 C 0.000000 7 C 1.387069 0.000000 8 O 4.771213 5.934052 0.000000 9 Si 5.196549 6.521736 1.633083 0.000000 10 H 4.553374 5.635805 0.968388 2.324171 0.000000 11 C 4.942953 5.392996 3.427403 5.016409 3.102264 12 C 5.343550 5.502389 4.872331 6.359385 4.064529 13 C 4.233147 5.619804 2.952779 1.860607 3.348624 14 C 4.173132 5.492892 3.831244 2.845778 4.352697 15 C 4.252494 5.589539 3.745325 2.840151 3.816786 16 C 4.155330 5.354701 5.073820 4.145506 5.462904 17 C 4.227286 5.445536 5.007231 4.142937 5.042202 18 C 4.182657 5.330439 5.562925 4.660769 5.752128 19 H 4.636656 5.886960 3.856081 2.961709 4.547555 20 H 4.764001 6.046741 3.711101 2.961933 3.594404 21 H 4.603047 5.650835 5.874413 4.991291 6.325304 22 H 4.715617 5.800664 5.769603 4.986132 5.666786 23 H 4.646266 5.609164 6.615627 5.743673 6.766011 24 H 6.106248 6.378215 5.049078 6.490626 4.177788 25 H 5.155213 5.102071 5.581093 6.966267 4.745032 26 C 6.248221 6.529020 4.615235 6.246797 4.179850 27 C 6.134613 6.170225 5.465813 7.064913 4.832502 28 H 2.146696 1.082584 6.869501 7.315009 6.627331 29 H 3.861327 3.385350 5.827250 7.099004 5.224873 30 H 2.136232 3.377476 2.714898 3.236193 2.482306 31 H 6.922349 7.120710 5.331343 6.936823 5.037316 32 H 6.862466 7.283582 4.504709 6.112155 4.044727 33 H 5.877869 5.702561 5.949666 7.513823 5.380770 34 H 4.578110 4.847623 4.020404 5.491717 3.807133 35 H 5.260965 5.915729 2.785700 4.340025 2.729329 36 H 3.383211 2.146329 7.176731 8.100848 6.729056 37 H 1.083155 2.151733 4.987893 5.068470 4.914496 38 H 7.164342 7.144011 6.350147 7.955224 5.688704 39 O 6.069121 7.350958 2.597035 1.637788 3.530985 40 H 6.514786 7.724549 2.665737 2.241071 3.621332 41 H 6.279257 7.604356 2.539737 1.478467 2.916968 11 12 13 14 15 11 C 0.000000 12 C 2.698908 0.000000 13 C 5.848605 6.916723 0.000000 14 C 6.354989 7.692959 1.397362 0.000000 15 C 6.455629 6.991608 1.397390 2.398833 0.000000 16 C 7.334229 8.448408 2.423426 1.388460 2.772249 17 C 7.416129 7.806608 2.425736 2.776423 1.388302 18 C 7.816917 8.500610 2.800216 2.405124 2.402568 19 H 6.245097 7.927409 2.147938 1.083737 3.382817 20 H 6.432604 6.670894 2.155159 3.388151 1.085819 21 H 7.922388 9.188332 3.402234 2.145745 3.855092 22 H 8.053973 8.111584 3.404215 3.859078 2.146288 23 H 8.704837 9.273007 3.883146 3.386849 3.384630 24 H 3.352861 1.091325 7.188873 8.116771 7.176477 25 H 3.533206 1.089766 7.270732 8.000151 7.193989 26 C 1.529039 2.457489 7.228629 7.832934 7.748666 27 C 2.444880 1.533220 7.789396 8.428505 8.081473 28 H 6.427251 6.542575 6.226591 5.925417 6.145608 29 H 3.592851 2.781883 7.043686 7.389751 7.122671 30 H 3.853735 4.549671 2.760626 3.278454 2.987452 31 H 2.180949 3.433838 7.964059 8.450123 8.599836 32 H 2.161609 2.753328 7.295261 8.044187 7.786672 33 H 2.730338 2.165699 8.060848 8.546001 8.379398 34 H 1.091791 3.213276 6.082288 6.368041 6.738258 35 H 1.088804 3.611072 5.403431 5.898493 6.184816 36 H 5.579482 5.165933 7.499485 7.492054 7.473699 37 H 5.740247 6.300274 3.782482 3.503563 3.769950 38 H 3.423713 2.183716 8.761587 9.460048 9.007833 39 O 5.571492 7.421523 2.801005 3.101875 4.077374 40 H 5.271352 7.315649 3.652995 3.943245 4.913166 41 H 5.897544 6.857846 2.717969 3.917011 3.159646 16 17 18 19 20 16 C 0.000000 17 C 2.405083 0.000000 18 C 1.388905 1.388830 0.000000 19 H 2.143238 3.860118 3.385339 0.000000 20 H 3.857929 2.137219 3.380537 4.287410 0.000000 21 H 1.082866 3.386600 2.146133 2.466988 4.940741 22 H 3.387165 1.082658 2.147071 4.942770 2.457402 23 H 2.146614 2.146045 1.082945 4.279209 4.272963 24 H 8.925410 8.071307 8.904998 8.397668 6.700212 25 H 8.597947 7.843837 8.525782 8.326193 6.890883 26 C 8.826605 8.745866 9.245771 7.732821 7.585369 27 C 9.261536 8.939192 9.498250 8.482122 7.860193 28 H 5.549157 5.775982 5.469696 6.329950 6.692972 29 H 7.793767 7.531886 7.861651 7.624043 7.157418 30 H 3.899665 3.651856 4.062444 3.740567 3.280510 31 H 9.462031 9.590482 9.991270 8.230083 8.508355 32 H 9.121545 8.889595 9.506244 7.966634 7.502036 33 H 9.280332 9.119287 9.549548 8.570611 8.275385 34 H 7.234231 7.556697 7.785662 6.197793 6.866447 35 H 7.011156 7.249744 7.618872 5.670891 6.198564 36 H 7.474414 7.446951 7.451840 7.792496 7.760624 37 H 3.222952 3.504258 3.223312 4.063305 4.468526 38 H 10.308807 9.887555 10.507784 9.521228 8.707103 39 O 4.469087 5.197711 5.355066 2.651268 4.428602 40 H 5.316925 6.074358 6.241160 3.380105 5.182311 41 H 5.068616 4.510558 5.310034 4.194588 2.842922 21 22 23 24 25 21 H 0.000000 22 H 4.282017 0.000000 23 H 2.472620 2.473487 0.000000 24 H 9.742704 8.307870 9.708785 0.000000 25 H 9.319943 8.045632 9.200479 1.751634 0.000000 26 C 9.441462 9.303597 10.129932 2.904072 3.408613 27 C 9.901687 9.356066 10.292504 2.168038 2.210845 28 H 5.686531 6.073067 5.547119 7.420821 6.078902 29 H 8.302925 7.857549 8.415365 3.810293 2.269354 30 H 4.677360 4.303738 4.917328 5.071535 4.742356 31 H 9.993568 10.206137 10.871403 3.906761 4.288838 32 H 9.811257 9.421548 10.440640 2.781320 3.816378 33 H 9.829780 9.554322 10.277904 3.044240 2.435237 34 H 7.700087 8.230033 8.603854 4.077318 3.810823 35 H 7.592070 7.978283 8.570852 4.083470 4.502799 36 H 7.756801 7.706691 7.717301 6.137697 4.524277 37 H 3.622273 4.058665 3.622271 6.996965 6.156965 38 H 10.971310 10.254462 11.301711 2.407065 2.713099 39 O 5.043182 6.161327 6.397573 7.636199 8.110526 40 H 5.834261 7.027314 7.283895 7.520428 8.095783 41 H 5.998191 5.143021 6.359124 6.757183 7.482222 26 27 28 29 30 26 C 0.000000 27 C 1.527938 0.000000 28 H 7.562906 7.179687 0.000000 29 H 4.020530 3.137057 4.275705 0.000000 30 H 5.224563 5.446158 4.272246 4.288440 0.000000 31 H 1.091108 2.187207 8.106782 4.604980 6.024917 32 H 1.094097 2.156441 8.345103 4.861520 5.559502 33 H 2.147200 1.093459 6.643919 2.543004 5.557605 34 H 2.169573 2.796958 5.818049 3.196928 3.930092 35 H 2.201607 3.417837 6.925274 4.580787 3.887787 36 H 6.303773 5.564711 2.472367 2.454914 4.932588 37 H 7.122744 7.122371 2.484756 4.944441 2.448473 38 H 2.187881 1.091064 8.133407 3.954631 6.466748 39 O 6.815269 7.861726 8.073079 8.021028 4.347402 40 H 6.411924 7.589642 8.497939 8.061218 4.768584 41 H 6.921788 7.689575 8.412547 7.988763 4.253588 31 32 33 34 35 31 H 0.000000 32 H 1.761436 0.000000 33 H 2.470736 3.049745 0.000000 34 H 2.465010 3.063556 2.636626 0.000000 35 H 2.649015 2.465646 3.781729 1.767733 0.000000 36 H 6.768110 7.195419 4.838033 4.919808 6.391503 37 H 7.790212 7.676530 6.909845 5.410659 5.901147 38 H 2.593718 2.484839 1.761223 3.819639 4.302564 39 O 7.293854 6.718392 8.240090 5.917239 4.691943 40 H 6.789232 6.272722 7.994064 5.652266 4.290510 41 H 7.687390 6.578140 8.291694 6.549856 5.247800 36 37 38 39 40 36 H 0.000000 37 H 4.285679 0.000000 38 H 6.364340 8.162830 0.000000 39 O 8.939445 5.861297 8.762768 0.000000 40 H 9.152434 6.430034 8.446613 0.959972 0.000000 41 H 9.137154 6.149160 8.464364 2.593703 3.086779 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3866101 0.1871767 0.1401303 Leave Link 202 at Wed Feb 28 22:44:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.1734549745 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027655807 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.1706893938 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.65% GePol: Cavity surface area = 389.892 Ang**2 GePol: Cavity volume = 489.903 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145420260 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.1561473679 Hartrees. Leave Link 301 at Wed Feb 28 22:44:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87949. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.01D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 22:44:31 2018, MaxMem= 3087007744 cpu: 29.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 22:44:31 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000074 -0.000052 0.000080 Rot= 1.000000 0.000023 0.000000 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18441258511 Leave Link 401 at Wed Feb 28 22:44:38 2018, MaxMem= 3087007744 cpu: 88.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 2649 1724. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1957. Iteration 1 A^-1*A deviation from orthogonality is 6.25D-14 for 1059 993. E= -1403.72151076139 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72151076139 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=8.41D-04 OVMax= 6.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72153252718 Delta-E= -0.000021765791 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72153252718 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.64D-04 DE=-2.18D-05 OVMax= 1.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.10D+00 E= -1403.72153353149 Delta-E= -0.000001004315 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72153353149 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.373D+00 0.678D+00 Coeff: -0.507D-01 0.373D+00 0.678D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=7.58D-05 DE=-1.00D-06 OVMax= 5.39D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.51D-07 CP: 1.00D+00 1.11D+00 8.27D-01 E= -1403.72153361361 Delta-E= -0.000000082122 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72153361361 IErMin= 4 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.883D-01 0.318D+00 0.767D+00 Coeff: 0.255D-02-0.883D-01 0.318D+00 0.767D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.74D-05 DE=-8.21D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.12D+00 9.78D-01 8.45D-01 E= -1403.72153363992 Delta-E= -0.000000026307 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72153363992 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.477D-01 0.946D-01 0.289D+00 0.662D+00 Coeff: 0.283D-02-0.477D-01 0.946D-01 0.289D+00 0.662D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=2.47D-06 DE=-2.63D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.12D+00 9.87D-01 8.67D-01 9.74D-01 E= -1403.72153364094 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72153364094 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-03-0.835D-02-0.660D-02 0.117D-01 0.305D+00 0.697D+00 Coeff: 0.913D-03-0.835D-02-0.660D-02 0.117D-01 0.305D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=8.93D-07 DE=-1.01D-09 OVMax= 4.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 9.90D-01 8.77D-01 1.04D+00 CP: 8.55D-01 E= -1403.72153364108 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72153364108 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.317D-02-0.151D-01-0.338D-01 0.302D-01 0.267D+00 Coeff-Com: 0.748D+00 Coeff: -0.205D-04 0.317D-02-0.151D-01-0.338D-01 0.302D-01 0.267D+00 Coeff: 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.75D-07 DE=-1.41D-10 OVMax= 1.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 1.12D+00 9.90D-01 8.79D-01 1.07D+00 CP: 9.61D-01 9.62D-01 E= -1403.72153364103 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72153364108 IErMin= 8 ErrMin= 4.32D-08 ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-04 0.213D-02-0.569D-02-0.152D-01-0.154D-01 0.469D-01 Coeff-Com: 0.311D+00 0.677D+00 Coeff: -0.931D-04 0.213D-02-0.569D-02-0.152D-01-0.154D-01 0.469D-01 Coeff: 0.311D+00 0.677D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=1.34D-07 DE= 4.77D-11 OVMax= 3.67D-07 Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1403.72153364 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0035 KE= 1.398807834741D+03 PE=-6.859370995787D+03 EE= 2.277685480036D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 22:57:49 2018, MaxMem= 3087007744 cpu: 9420.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 22:57:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50314930D+02 Leave Link 801 at Wed Feb 28 22:57:49 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 22:57:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 22:57:49 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 22:57:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 22:57:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87949. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 22:58:09 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 22:58:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:02:00 2018, MaxMem= 3087007744 cpu: 2758.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14269835D+00-3.07627104D-01 2.00794492D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000205811 0.000472490 -0.000045829 2 6 0.000182893 0.000163681 -0.000010319 3 6 0.000193886 0.000002903 -0.000113395 4 6 0.000221369 0.000140894 0.000074185 5 6 0.000228380 -0.000240221 -0.000140446 6 6 0.000259825 -0.000091763 0.000052848 7 6 0.000249254 -0.000302752 -0.000057922 8 8 -0.000776229 -0.000430480 -0.000300794 9 14 -0.001009775 0.000072575 -0.000340771 10 1 -0.000045772 -0.000034669 -0.000014997 11 6 0.000134712 0.000090577 0.000135904 12 6 0.000113363 0.000132288 0.000061501 13 6 -0.000191235 -0.000002908 -0.000105164 14 6 -0.000033108 -0.000021296 -0.000013731 15 6 -0.000103991 -0.000012118 -0.000154538 16 6 0.000214833 -0.000052617 0.000028045 17 6 0.000139719 -0.000041451 -0.000112972 18 6 0.000304256 -0.000060897 -0.000017577 19 1 -0.000008761 -0.000001071 0.000002678 20 1 -0.000019572 -0.000000216 -0.000018599 21 1 0.000028686 -0.000005282 0.000008047 22 1 0.000017023 -0.000004046 -0.000012822 23 1 0.000042256 -0.000007637 -0.000000261 24 1 0.000012692 -0.000019191 -0.000013619 25 1 -0.000003337 0.000039633 -0.000006210 26 6 0.000391309 -0.000213057 0.000488635 27 6 0.000229960 -0.000043743 0.000627574 28 1 0.000022216 -0.000042638 -0.000008498 29 1 0.000013928 0.000004345 -0.000014721 30 1 0.000019326 0.000022978 0.000014726 31 1 0.000034555 -0.000020791 0.000071168 32 1 0.000057764 -0.000043434 0.000029761 33 1 -0.000003381 0.000021377 0.000068261 34 1 -0.000016757 0.000021703 0.000017724 35 1 0.000026552 0.000008773 -0.000008833 36 1 0.000018243 -0.000032080 -0.000019777 37 1 0.000024560 -0.000010704 0.000010817 38 1 0.000030007 -0.000022390 0.000072834 39 8 -0.001093779 0.000509690 -0.000206049 40 1 -0.000102022 0.000043351 -0.000023085 41 1 -0.000009658 0.000010196 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093779 RMS 0.000213787 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:02:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 300 Point Number: 69 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.013242 -0.105683 -1.232893 2 6 1.909028 -0.360377 0.579146 3 6 2.952928 -0.821051 1.380738 4 6 0.687577 -0.060311 1.182287 5 6 2.779715 -0.965012 2.750346 6 6 0.506523 -0.217685 2.549272 7 6 1.556822 -0.664163 3.337618 8 8 -1.030479 -0.014542 -1.963026 9 14 -2.500135 0.603239 -1.608879 10 1 -0.197340 0.474472 -1.895805 11 6 1.872154 -1.836544 -1.916950 12 6 3.830379 -0.001713 -1.629109 13 6 -2.762651 1.050705 0.177939 14 6 -3.374567 0.158649 1.062481 15 6 -2.360627 2.296409 0.667121 16 6 -3.582877 0.502499 2.391463 17 6 -2.557384 2.641981 1.997252 18 6 -3.174171 1.744695 2.859401 19 1 -3.704171 -0.807986 0.699900 20 1 -1.892264 3.014295 0.000579 21 1 -4.067834 -0.195983 3.061940 22 1 -2.239039 3.611507 2.358950 23 1 -3.339408 2.015217 3.894913 24 1 3.939577 0.757445 -2.405476 25 1 4.410507 0.337831 -0.771349 26 6 3.049640 -1.965199 -2.883869 27 6 4.260013 -1.373080 -2.163461 28 1 1.426914 -0.776009 4.406544 29 1 3.911692 -1.067583 0.939195 30 1 -0.135136 0.305314 0.579949 31 1 3.213799 -3.002149 -3.181028 32 1 2.848364 -1.391575 -3.793535 33 1 4.532126 -2.028894 -1.331887 34 1 1.959787 -2.561296 -1.105124 35 1 0.903152 -1.972890 -2.394380 36 1 3.601974 -1.314926 3.361900 37 1 -0.452835 0.022282 2.991169 38 1 5.130764 -1.293520 -2.816058 39 8 -3.560445 -0.600463 -1.939324 40 1 -3.313508 -1.216899 -2.632559 41 1 -2.735292 1.808606 -2.432079 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.02578 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. Point Number 70 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:02:00 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.013832 -0.104219 -1.233046 2 6 0 1.910462 -0.359062 0.579042 3 6 0 2.954488 -0.821025 1.379779 4 6 0 0.689350 -0.059185 1.182895 5 6 0 2.781576 -0.966943 2.749196 6 6 0 0.508624 -0.218428 2.549728 7 6 0 1.558879 -0.666607 3.337155 8 8 0 -1.035160 -0.017197 -1.964811 9 14 0 -2.503616 0.603512 -1.610052 10 1 0 -0.201671 0.471118 -1.897218 11 6 0 1.873240 -1.835796 -1.915849 12 6 0 3.831194 -0.000619 -1.628603 13 6 0 -2.764198 1.050691 0.177070 14 6 0 -3.374825 0.158472 1.062352 15 6 0 -2.361467 2.296308 0.665851 16 6 0 -3.581112 0.502072 2.391701 17 6 0 -2.556232 2.641648 1.996345 18 6 0 -3.171674 1.744187 2.859256 19 1 0 -3.705018 -0.808089 0.700105 20 1 0 -1.894131 3.014301 -0.001288 21 1 0 -4.065059 -0.196526 3.062786 22 1 0 -2.237373 3.611119 2.357736 23 1 0 -3.335319 2.014505 3.895074 24 1 0 3.940670 0.756114 -2.407306 25 1 0 4.410388 0.341917 -0.771392 26 6 0 3.052867 -1.966939 -2.879864 27 6 0 4.261850 -1.373403 -2.158360 28 1 0 1.429108 -0.780116 4.405922 29 1 0 3.913061 -1.067196 0.937657 30 1 0 -0.133438 0.307533 0.581244 31 1 0 3.217372 -3.004626 -3.174251 32 1 0 2.853764 -1.395419 -3.791321 33 1 0 4.532066 -2.027173 -1.324566 34 1 0 1.958224 -2.559608 -1.102913 35 1 0 0.905293 -1.972069 -2.395456 36 1 0 3.603855 -1.318032 3.360049 37 1 0 -0.450495 0.021269 2.992265 38 1 0 5.133996 -1.295664 -2.809324 39 8 0 -3.567103 -0.597332 -1.940598 40 1 0 -3.323113 -1.213259 -2.635322 41 1 0 -2.736200 1.809855 -2.432563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832838 0.000000 3 C 2.868013 1.394481 0.000000 4 C 2.755549 1.394876 2.397918 0.000000 5 C 4.146321 2.416180 1.387982 2.766719 0.000000 6 C 4.072846 2.422505 2.777436 1.387895 2.401327 7 C 4.627094 2.797388 2.408919 2.401224 1.389563 8 O 3.136782 3.907013 5.267799 3.589394 6.139328 9 Si 4.588066 5.020236 6.384300 4.293571 7.028700 10 H 2.383398 3.358894 4.729659 3.249960 5.705869 11 C 1.866639 2.899415 3.613864 3.762998 4.831420 12 C 1.862795 2.948116 3.239142 4.216531 4.604411 13 C 5.113885 4.899126 6.136220 3.764373 6.437568 14 C 5.863061 5.332512 6.412517 4.071784 6.481764 15 C 5.339623 5.030696 6.203775 3.888851 6.437392 16 C 6.694011 5.846766 6.744527 4.473597 6.539848 17 C 6.233317 5.564564 6.537453 4.300001 6.486980 18 C 6.859519 5.954086 6.804338 4.579284 6.542440 19 H 6.077644 5.634705 6.694113 4.483795 6.804404 20 H 5.149230 5.117743 6.334522 4.186046 6.728871 21 H 7.444166 6.473195 7.245450 5.114417 6.896977 22 H 6.691054 6.010876 6.896066 4.839121 6.804539 23 H 7.707141 6.644404 7.343610 5.277695 6.900614 24 H 2.414905 3.779370 4.219233 4.911755 5.558951 25 H 2.481057 2.926546 2.845982 4.222114 4.093981 26 C 2.694685 3.981757 4.412182 5.072646 5.723626 27 C 2.742375 3.748504 3.812184 5.064969 5.142035 28 H 5.709352 3.879948 3.389100 3.384507 2.146815 29 H 3.040781 2.154172 1.083944 3.386523 2.138219 30 H 2.841119 2.149856 3.383280 1.083257 3.849884 31 H 3.691767 4.774330 5.057312 5.835343 6.279274 32 H 2.986210 4.589546 5.203878 5.586862 6.554934 33 H 3.169800 3.644053 3.355149 4.992675 4.558929 34 H 2.459464 2.770137 3.190450 3.617606 4.248909 35 H 2.463517 3.529843 4.447077 4.063293 5.567599 36 H 5.009795 3.394290 2.142467 3.849550 1.082843 37 H 4.893047 3.397413 3.860502 2.139986 3.388499 38 H 3.693186 4.769636 4.745959 6.100949 6.044757 39 O 5.647178 6.033994 7.321618 5.306902 7.901677 40 H 5.628439 6.200975 7.462114 5.657784 8.143766 41 H 5.259784 5.946885 7.337534 5.319703 8.062697 6 7 8 9 10 6 C 0.000000 7 C 1.387062 0.000000 8 O 4.775440 5.938149 0.000000 9 Si 5.201244 6.526248 1.633247 0.000000 10 H 4.555801 5.638494 0.968362 2.323563 0.000000 11 C 4.941602 5.390721 3.430523 5.020020 3.102814 12 C 5.342786 5.501428 4.877982 6.363579 4.069237 13 C 4.236925 5.623544 2.952561 1.860558 3.347406 14 C 4.175586 5.495172 3.829962 2.845841 4.350369 15 C 4.255621 5.593196 3.745901 2.839982 3.816459 16 C 4.155724 5.355297 5.072545 4.145517 5.460441 17 C 4.228429 5.447611 5.007382 4.142809 5.041329 18 C 4.182375 5.330895 5.562265 4.660703 5.750275 19 H 4.639352 5.889199 3.854275 2.961893 4.544877 20 H 4.767751 6.051245 3.712578 2.961672 3.595379 21 H 4.602422 5.650216 5.872749 4.991350 6.322433 22 H 4.716227 5.802563 5.770131 4.985973 5.666421 23 H 4.644550 5.608281 6.614892 5.743608 6.764055 24 H 6.107442 6.379333 5.054968 6.495208 4.183348 25 H 5.154375 5.101802 5.586341 6.969593 4.749238 26 C 6.245872 6.524889 4.620690 6.252531 4.183507 27 C 6.130804 6.164925 5.471295 7.069679 4.836680 28 H 2.146681 1.082584 6.873202 7.319336 6.629827 29 H 3.861265 3.385296 5.831956 7.103226 5.228187 30 H 2.136306 3.377562 2.720469 3.241470 2.484792 31 H 6.918391 7.114445 5.335869 6.942267 5.039986 32 H 6.862498 7.281693 4.512135 6.120064 4.050589 33 H 5.871098 5.694086 5.953480 7.516836 5.383090 34 H 4.574302 4.843256 4.020830 5.492771 3.805440 35 H 5.261886 5.915592 2.787891 4.344092 2.728145 36 H 3.383224 2.146347 7.181001 8.105272 6.732158 37 H 1.083145 2.151675 4.991584 5.073029 4.916434 38 H 7.160582 7.138374 6.356585 7.961046 5.694102 39 O 6.076030 7.357660 2.597668 1.637771 3.531233 40 H 6.523545 7.733249 2.667372 2.241296 3.622889 41 H 6.282200 7.607248 2.539773 1.478474 2.915931 11 12 13 14 15 11 C 0.000000 12 C 2.698883 0.000000 13 C 5.849611 6.918447 0.000000 14 C 6.355232 7.693715 1.397370 0.000000 15 C 6.455401 6.992098 1.397376 2.398843 0.000000 16 C 7.332842 8.447356 2.423411 1.388446 2.772251 17 C 7.414377 7.805193 2.425728 2.776436 1.388311 18 C 7.814669 8.498552 2.800195 2.405124 2.402560 19 H 6.246308 7.929022 2.147969 1.083740 3.382836 20 H 6.432889 6.672124 2.155132 3.388148 1.085814 21 H 7.920695 9.186856 3.402226 2.145736 3.855093 22 H 8.051680 8.109442 3.404209 3.859091 2.146300 23 H 8.701766 9.269878 3.883126 3.386846 3.384624 24 H 3.351685 1.091333 7.191734 8.118631 7.178678 25 H 3.534025 1.089774 7.271632 8.000363 7.193283 26 C 1.529066 2.457206 7.231126 7.834134 7.749992 27 C 2.445010 1.533181 7.790752 8.428430 8.081539 28 H 6.424679 6.541645 6.230478 5.927746 6.149876 29 H 3.590837 2.780284 7.046256 7.391284 7.124376 30 H 3.854360 4.549362 2.763429 3.280285 2.987724 31 H 2.180924 3.433637 7.965935 8.450506 8.600565 32 H 2.161656 2.752850 7.300211 8.047860 7.790627 33 H 2.730494 2.165776 8.060002 8.543614 8.377055 34 H 1.091784 3.214467 6.080616 6.365355 6.735590 35 H 1.088813 3.610481 5.405565 5.900428 6.185658 36 H 5.576576 5.164679 7.502953 7.494094 7.477113 37 H 5.739165 6.299663 3.786588 3.506435 3.773568 38 H 3.423824 2.183698 8.763870 9.460678 9.008944 39 O 5.579582 7.428877 2.800921 3.102567 4.076799 40 H 5.282734 7.325850 3.653410 3.944251 4.913203 41 H 5.899551 6.859653 2.717959 3.917824 3.158676 16 17 18 19 20 16 C 0.000000 17 C 2.405093 0.000000 18 C 1.388919 1.388819 0.000000 19 H 2.143215 3.860134 3.385336 0.000000 20 H 3.857927 2.137239 3.380535 4.287416 0.000000 21 H 1.082866 3.386604 2.146143 2.466961 4.940738 22 H 3.387176 1.082658 2.147062 4.942785 2.457438 23 H 2.146625 2.146032 1.082945 4.279198 4.272968 24 H 8.925930 8.071996 8.904965 8.399958 6.703226 25 H 8.596213 7.841105 8.522654 8.327523 6.890693 26 C 8.825819 8.745197 9.244179 7.734864 7.587604 27 C 9.259186 8.936915 9.494899 8.483006 7.861361 28 H 5.550081 5.779054 5.470967 6.331912 6.698136 29 H 7.793553 7.531806 7.860654 7.626185 7.159868 30 H 3.898981 3.649731 4.060072 3.743651 3.281155 31 H 9.460240 9.589055 9.988710 8.231336 8.510149 32 H 9.123479 8.891741 9.507534 7.970916 7.506829 33 H 9.275310 9.114292 9.543329 8.569424 8.274269 34 H 7.229831 7.552402 7.780571 6.196048 6.864596 35 H 7.011853 7.249583 7.618675 5.673828 6.199411 36 H 7.474907 7.448854 7.452233 7.794548 7.765021 37 H 3.223758 3.506048 3.223500 4.066172 4.472548 38 H 10.307067 9.886177 10.505125 9.522710 8.709503 39 O 4.469642 5.197343 5.355154 2.652688 4.427602 40 H 5.317883 6.074599 6.241779 3.381581 5.181929 41 H 5.069290 4.509933 5.310113 4.195933 2.840928 21 22 23 24 25 21 H 0.000000 22 H 4.282020 0.000000 23 H 2.472626 2.473474 0.000000 24 H 9.742748 8.308122 9.707912 0.000000 25 H 9.317942 8.041881 9.196164 1.751687 0.000000 26 C 9.440038 9.302355 10.127220 2.902847 3.408714 27 C 9.898627 9.353100 10.287806 2.167942 2.210897 28 H 5.685989 6.076274 5.547129 7.422130 6.078780 29 H 8.302086 7.856914 8.413216 3.809724 2.270194 30 H 4.676512 4.300715 4.913986 5.072575 4.741009 31 H 9.990989 10.204176 10.867602 3.905705 4.289098 32 H 9.812555 9.423163 10.440929 2.779560 3.815938 33 H 9.823985 9.548560 10.270129 3.044464 2.435856 34 H 7.695267 8.225388 8.597905 4.077444 3.813379 35 H 7.592718 7.977542 8.570083 4.081254 4.503088 36 H 7.756184 7.708509 7.716489 6.138233 4.524901 37 H 3.621807 4.059875 3.620810 6.998406 6.155982 38 H 10.968701 10.252420 11.297587 2.407372 2.712646 39 O 5.044051 6.160756 6.397693 7.643055 8.117240 40 H 5.835466 7.027380 7.284550 7.529473 8.105543 41 H 5.999191 5.142017 6.359231 6.759557 7.482516 26 27 28 29 30 26 C 0.000000 27 C 1.527905 0.000000 28 H 7.558294 7.173996 0.000000 29 H 4.015337 3.130613 4.275663 0.000000 30 H 5.225421 5.445139 4.272317 4.288480 0.000000 31 H 1.091110 2.187203 8.099713 4.598413 6.025120 32 H 1.094089 2.156328 8.342843 4.857270 5.562621 33 H 2.147233 1.093456 6.634907 2.534240 5.554268 34 H 2.169575 2.797811 5.813245 3.195717 3.928350 35 H 2.201533 3.417761 6.924874 4.579858 3.890539 36 H 6.297712 5.557775 2.472393 2.454895 4.932705 37 H 7.120983 7.119006 2.484664 4.944369 2.448569 38 H 2.187850 1.091071 8.127224 3.947499 6.466225 39 O 6.825104 7.870338 8.079224 8.028572 4.355287 40 H 6.425025 7.601631 8.505900 8.071537 4.778402 41 H 6.926583 7.692920 8.415618 7.990524 4.256099 31 32 33 34 35 31 H 0.000000 32 H 1.761401 0.000000 33 H 2.470864 3.049704 0.000000 34 H 2.464536 3.063473 2.637666 0.000000 35 H 2.649227 2.465259 3.781973 1.767635 0.000000 36 H 6.759515 7.191016 4.828050 4.916059 6.390292 37 H 7.786860 7.677380 6.903409 5.406785 5.902465 38 H 2.593679 2.484698 1.761231 3.820331 4.302411 39 O 7.303839 6.729759 8.247453 5.922962 4.700971 40 H 6.802748 6.286758 8.005271 5.661577 4.302644 41 H 7.692487 6.585416 8.293259 6.549641 5.250219 36 37 38 39 40 36 H 0.000000 37 H 4.285644 0.000000 38 H 6.356335 8.159613 0.000000 39 O 8.946447 5.867627 8.772200 0.000000 40 H 9.161786 6.437835 8.459300 0.959968 0.000000 41 H 9.139712 6.152418 8.469132 2.593642 3.086227 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3864343 0.1870843 0.1400633 Leave Link 202 at Wed Feb 28 23:02:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.9029266616 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027646295 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.9001620321 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 389.968 Ang**2 GePol: Cavity volume = 490.004 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145423503 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.8856196818 Hartrees. Leave Link 301 at Wed Feb 28 23:02:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40811 LenP2D= 87945. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.01D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 23:02:04 2018, MaxMem= 3087007744 cpu: 30.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:02:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 -0.000051 0.000081 Rot= 1.000000 0.000024 0.000000 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18447152824 Leave Link 401 at Wed Feb 28 23:02:11 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2328 699. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-14 for 1061 995. E= -1403.72158288102 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72158288102 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=8.55D-04 OVMax= 6.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1403.72160506170 Delta-E= -0.000022180672 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72160506170 IErMin= 2 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.63D-04 DE=-2.22D-05 OVMax= 1.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1403.72160608169 Delta-E= -0.000001019991 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72160608169 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.372D+00 0.679D+00 Coeff: -0.507D-01 0.372D+00 0.679D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=7.52D-05 DE=-1.02D-06 OVMax= 5.48D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.11D+00 8.26D-01 E= -1403.72160616446 Delta-E= -0.000000082771 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72160616446 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.876D-01 0.319D+00 0.766D+00 Coeff: 0.252D-02-0.876D-01 0.319D+00 0.766D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.67D-05 DE=-8.28D-08 OVMax= 2.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.12D+00 9.77D-01 8.45D-01 E= -1403.72160619081 Delta-E= -0.000000026357 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72160619081 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.473D-01 0.944D-01 0.287D+00 0.663D+00 Coeff: 0.281D-02-0.473D-01 0.944D-01 0.287D+00 0.663D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=2.43D-06 DE=-2.64D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.12D+00 9.86D-01 8.68D-01 9.74D-01 E= -1403.72160619205 Delta-E= -0.000000001232 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72160619205 IErMin= 6 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-03-0.828D-02-0.668D-02 0.114D-01 0.305D+00 0.697D+00 Coeff: 0.909D-03-0.828D-02-0.668D-02 0.114D-01 0.305D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=8.85D-07 DE=-1.23D-09 OVMax= 4.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 9.90D-01 8.79D-01 1.04D+00 CP: 8.58D-01 E= -1403.72160619203 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1403.72160619205 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.314D-02-0.152D-01-0.337D-01 0.301D-01 0.268D+00 Coeff-Com: 0.748D+00 Coeff: -0.191D-04 0.314D-02-0.152D-01-0.337D-01 0.301D-01 0.268D+00 Coeff: 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.86D-07 DE= 1.18D-11 OVMax= 1.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 1.12D+00 9.90D-01 8.80D-01 1.08D+00 CP: 9.64D-01 9.60D-01 E= -1403.72160619208 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72160619208 IErMin= 8 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-04 0.213D-02-0.572D-02-0.152D-01-0.157D-01 0.468D-01 Coeff-Com: 0.312D+00 0.675D+00 Coeff: -0.932D-04 0.213D-02-0.572D-02-0.152D-01-0.157D-01 0.468D-01 Coeff: 0.312D+00 0.675D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=1.30D-07 DE=-4.09D-11 OVMax= 3.68D-07 Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1403.72160619 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0035 KE= 1.398806754096D+03 PE=-6.858827774422D+03 EE= 2.277413794452D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 23:15:21 2018, MaxMem= 3087007744 cpu: 9406.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50782344D+02 Leave Link 801 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:15:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40811 LenP2D= 87945. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 23:15:42 2018, MaxMem= 3087007744 cpu: 235.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:15:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:19:32 2018, MaxMem= 3087007744 cpu: 2756.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14230971D+00-3.08492243D-01 2.00733140D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000165228 0.000443872 -0.000050488 2 6 0.000167101 0.000154497 -0.000011618 3 6 0.000182581 0.000003593 -0.000115559 4 6 0.000206930 0.000132067 0.000075871 5 6 0.000224071 -0.000228195 -0.000140993 6 6 0.000252607 -0.000088927 0.000056702 7 6 0.000247156 -0.000288932 -0.000055327 8 8 -0.000744598 -0.000424584 -0.000276049 9 14 -0.000960551 0.000073037 -0.000330218 10 1 -0.000043806 -0.000033992 -0.000014074 11 6 0.000129803 0.000081228 0.000128384 12 6 0.000095621 0.000136625 0.000058337 13 6 -0.000185313 -0.000001627 -0.000103110 14 6 -0.000030101 -0.000020422 -0.000014490 15 6 -0.000100058 -0.000010889 -0.000150531 16 6 0.000213451 -0.000052462 0.000026282 17 6 0.000139517 -0.000041120 -0.000109935 18 6 0.000301563 -0.000061144 -0.000017165 19 1 -0.000008253 -0.000001042 0.000002630 20 1 -0.000019008 -0.000000098 -0.000018058 21 1 0.000028403 -0.000005312 0.000007698 22 1 0.000016926 -0.000004040 -0.000012436 23 1 0.000041810 -0.000007761 -0.000000380 24 1 0.000010614 -0.000018541 -0.000013407 25 1 -0.000005044 0.000039809 -0.000006860 26 6 0.000384848 -0.000209728 0.000479876 27 6 0.000220181 -0.000031345 0.000615922 28 1 0.000022517 -0.000040631 -0.000008173 29 1 0.000012805 0.000004408 -0.000014676 30 1 0.000017642 0.000021373 0.000014474 31 1 0.000034584 -0.000020012 0.000070426 32 1 0.000056707 -0.000043272 0.000029508 33 1 -0.000003358 0.000022324 0.000066474 34 1 -0.000016709 0.000020779 0.000016723 35 1 0.000026373 0.000007625 -0.000009274 36 1 0.000018198 -0.000030354 -0.000019934 37 1 0.000024096 -0.000010371 0.000011312 38 1 0.000028919 -0.000020345 0.000071599 39 8 -0.001049117 0.000503707 -0.000211056 40 1 -0.000096699 0.000040404 -0.000024905 41 1 -0.000007640 0.000009798 -0.000003501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049117 RMS 0.000205907 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:19:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 300 Point Number: 70 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.013832 -0.104219 -1.233046 2 6 1.910462 -0.359062 0.579042 3 6 2.954488 -0.821025 1.379779 4 6 0.689350 -0.059185 1.182895 5 6 2.781576 -0.966943 2.749196 6 6 0.508624 -0.218428 2.549728 7 6 1.558879 -0.666607 3.337155 8 8 -1.035160 -0.017197 -1.964811 9 14 -2.503616 0.603512 -1.610052 10 1 -0.201671 0.471118 -1.897218 11 6 1.873240 -1.835796 -1.915849 12 6 3.831194 -0.000619 -1.628603 13 6 -2.764198 1.050691 0.177070 14 6 -3.374825 0.158472 1.062352 15 6 -2.361467 2.296308 0.665851 16 6 -3.581112 0.502072 2.391701 17 6 -2.556232 2.641648 1.996345 18 6 -3.171674 1.744187 2.859256 19 1 -3.705018 -0.808089 0.700105 20 1 -1.894131 3.014301 -0.001288 21 1 -4.065059 -0.196526 3.062786 22 1 -2.237373 3.611119 2.357736 23 1 -3.335319 2.014505 3.895074 24 1 3.940670 0.756114 -2.407306 25 1 4.410388 0.341917 -0.771392 26 6 3.052867 -1.966939 -2.879864 27 6 4.261850 -1.373403 -2.158360 28 1 1.429108 -0.780116 4.405922 29 1 3.913061 -1.067196 0.937657 30 1 -0.133438 0.307533 0.581244 31 1 3.217372 -3.004626 -3.174251 32 1 2.853764 -1.395419 -3.791321 33 1 4.532066 -2.027173 -1.324566 34 1 1.958224 -2.559608 -1.102913 35 1 0.905293 -1.972069 -2.395456 36 1 3.603855 -1.318032 3.360049 37 1 -0.450495 0.021269 2.992265 38 1 5.133996 -1.295664 -2.809324 39 8 -3.567103 -0.597332 -1.940598 40 1 -3.323113 -1.213259 -2.635322 41 1 -2.736200 1.809855 -2.432563 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.14223 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. Point Number 71 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:19:33 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014313 -0.102799 -1.233219 2 6 0 1.911815 -0.357780 0.578925 3 6 0 2.956007 -0.820991 1.378773 4 6 0 0.691063 -0.058100 1.183536 5 6 0 2.783462 -0.968837 2.748006 6 6 0 0.510735 -0.219173 2.550229 7 6 0 1.560986 -0.669016 3.336698 8 8 0 -1.039802 -0.019904 -1.966506 9 14 0 -2.507040 0.603795 -1.611226 10 1 0 -0.205954 0.467711 -1.898597 11 6 0 1.874324 -1.835100 -1.914770 12 6 0 3.831890 0.000546 -1.628106 13 6 0 -2.765747 1.050686 0.176189 14 6 0 -3.375064 0.158296 1.062213 15 6 0 -2.362302 2.296213 0.664571 16 6 0 -3.579299 0.501631 2.391933 17 6 0 -2.555044 2.641306 1.995433 18 6 0 -3.169116 1.743660 2.859108 19 1 0 -3.705845 -0.808194 0.700304 20 1 0 -1.896004 3.014319 -0.003167 21 1 0 -4.062219 -0.197090 3.063628 22 1 0 -2.235662 3.610719 2.356519 23 1 0 -3.331140 2.013760 3.895238 24 1 0 3.941597 0.754812 -2.409175 25 1 0 4.410119 0.346158 -0.771469 26 6 0 3.056145 -1.968707 -2.875798 27 6 0 4.263670 -1.373633 -2.153192 28 1 0 1.431402 -0.784161 4.405313 29 1 0 3.914379 -1.066784 0.936045 30 1 0 -0.131834 0.309676 0.582601 31 1 0 3.221071 -3.007132 -3.167339 32 1 0 2.859231 -1.399365 -3.789082 33 1 0 4.532012 -2.025308 -1.317161 34 1 0 1.956622 -2.557959 -1.100720 35 1 0 0.907476 -1.971340 -2.396617 36 1 0 3.605797 -1.321071 3.358126 37 1 0 -0.448127 0.020252 2.993446 38 1 0 5.137221 -1.297676 -2.802493 39 8 0 -3.573708 -0.594148 -1.941957 40 1 0 -3.332620 -1.209559 -2.638155 41 1 0 -2.736948 1.811129 -2.433050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832863 0.000000 3 C 2.867941 1.394510 0.000000 4 C 2.755666 1.394847 2.397935 0.000000 5 C 4.146295 2.416210 1.387959 2.766794 0.000000 6 C 4.072931 2.422452 2.777382 1.387916 2.401333 7 C 4.627121 2.797367 2.408869 2.401269 1.389568 8 O 3.142005 3.912214 5.272487 3.594456 6.143651 9 Si 4.591818 5.024705 6.388661 4.298448 7.033171 10 H 2.387006 3.362216 4.732854 3.252793 5.708871 11 C 1.866809 2.898689 3.611908 3.762624 4.828915 12 C 1.862848 2.947214 3.237810 4.215871 4.603180 13 C 5.115265 4.901588 6.139044 3.767451 6.440997 14 C 5.863665 5.333948 6.414178 4.073688 6.483809 15 C 5.339628 5.031808 6.205760 3.890392 6.440508 16 C 6.692949 5.846189 6.744335 4.473199 6.540169 17 C 6.231639 5.563617 6.537542 4.299206 6.488386 18 C 6.857440 5.952406 6.803378 4.577647 6.542413 19 H 6.079170 5.636995 6.696325 4.486530 6.806615 20 H 5.149761 5.119509 6.337300 4.188190 6.732896 21 H 7.442850 6.472144 7.244548 5.113487 6.896271 22 H 6.688701 6.009192 6.895612 4.837544 6.805674 23 H 7.704204 6.641589 7.341432 5.274850 6.899304 24 H 2.415118 3.779764 4.219371 4.912675 5.559565 25 H 2.480859 2.925853 2.846089 4.221001 4.094134 26 C 2.695384 3.979911 4.407795 5.071709 5.718503 27 C 2.742440 3.745350 3.806596 5.062401 5.135817 28 H 5.709385 3.879928 3.389059 3.384541 2.146820 29 H 3.040596 2.154178 1.083927 3.386512 2.138169 30 H 2.841353 2.149887 3.383350 1.083301 3.850004 31 H 3.692186 4.771553 5.051397 5.833339 6.271958 32 H 2.987876 4.589333 5.201019 5.588101 6.551688 33 H 3.168895 3.638849 3.346973 4.987613 4.549630 34 H 2.459409 2.768393 3.188058 3.615074 4.245193 35 H 2.463743 3.530741 4.446724 4.065073 5.567000 36 H 5.009735 3.394327 2.142462 3.849625 1.082843 37 H 4.893204 3.397373 3.860439 2.140015 3.388467 38 H 3.693630 4.766617 4.740032 6.098631 6.037910 39 O 5.654176 6.041662 7.329112 5.314539 7.908841 40 H 5.638125 6.211218 7.472183 5.667557 8.153229 41 H 5.260912 5.948710 7.339467 5.322120 8.065140 6 7 8 9 10 6 C 0.000000 7 C 1.387054 0.000000 8 O 4.779619 5.942172 0.000000 9 Si 5.205953 6.530761 1.633405 0.000000 10 H 4.558235 5.641147 0.968339 2.322950 0.000000 11 C 4.940324 5.388492 3.433620 5.023614 3.103346 12 C 5.341987 5.500418 4.883473 6.367591 4.073769 13 C 4.240748 5.627327 2.952319 1.860509 3.346213 14 C 4.178051 5.497483 3.828622 2.845912 4.348034 15 C 4.258781 5.596877 3.746460 2.839802 3.816161 16 C 4.156080 5.355888 5.071196 4.145535 5.457954 17 C 4.229556 5.449672 5.007490 4.142674 5.040457 18 C 4.182036 5.331319 5.561536 4.660636 5.748403 19 H 4.642059 5.891473 3.852410 2.962097 4.542187 20 H 4.771550 6.055777 3.714066 2.961392 3.596406 21 H 4.601736 5.649576 5.871000 4.991419 6.319527 22 H 4.716810 5.804431 5.770619 4.985804 5.666059 23 H 4.642741 5.607330 6.614080 5.743543 6.762069 24 H 6.108612 6.380412 5.060679 6.499572 4.188710 25 H 5.153491 5.101487 5.591399 6.972707 4.753243 26 C 6.243537 6.520722 4.626168 6.258269 4.187165 27 C 6.126946 6.159535 5.476701 7.074352 4.840755 28 H 2.146666 1.082584 6.876846 7.323694 6.632300 29 H 3.861195 3.385234 5.836494 7.107323 5.231350 30 H 2.136384 3.377651 2.725981 3.246688 2.487331 31 H 6.914421 7.108106 5.340465 6.947772 5.042692 32 H 6.862590 7.279807 4.519640 6.128014 4.056509 33 H 5.864255 5.685501 5.957214 7.519768 5.385307 34 H 4.570550 4.838937 4.021177 5.493776 3.803685 35 H 5.262963 5.915575 2.790160 4.348227 2.727035 36 H 3.383235 2.146365 7.185146 8.109644 6.735156 37 H 1.083135 2.151615 4.995279 5.077662 4.918430 38 H 7.156757 7.132625 6.362954 7.966770 5.699398 39 O 6.083010 7.364434 2.598276 1.637752 3.531457 40 H 6.532348 7.741992 2.668971 2.241522 3.624392 41 H 6.285112 7.610082 2.539813 1.478481 2.914848 11 12 13 14 15 11 C 0.000000 12 C 2.698858 0.000000 13 C 5.850653 6.920050 0.000000 14 C 6.355481 7.694342 1.397378 0.000000 15 C 6.455211 6.992458 1.397362 2.398853 0.000000 16 C 7.331440 8.446154 2.423396 1.388433 2.772252 17 C 7.412638 7.803626 2.425720 2.776450 1.388321 18 C 7.812408 8.496330 2.800174 2.405125 2.402552 19 H 6.247515 7.930511 2.148002 1.083742 3.382857 20 H 6.433232 6.673232 2.155105 3.388144 1.085810 21 H 7.918969 9.185226 3.402218 2.145726 3.855094 22 H 8.049400 8.107144 3.404203 3.859105 2.146312 23 H 8.698665 9.266572 3.883105 3.386843 3.384618 24 H 3.350477 1.091339 7.194450 8.120339 7.180736 25 H 3.534866 1.089781 7.272377 8.000423 7.192399 26 C 1.529094 2.456923 7.233657 7.835339 7.751344 27 C 2.445152 1.533139 7.792050 8.428280 8.081526 28 H 6.422157 6.540661 6.234438 5.930149 6.154190 29 H 3.588771 2.778645 7.048769 7.392748 7.126021 30 H 3.855075 4.549054 2.766183 3.281995 2.987982 31 H 2.180898 3.433433 7.967877 8.450920 8.601340 32 H 2.161701 2.752386 7.305238 8.051572 7.794660 33 H 2.730681 2.165858 8.059102 8.541159 8.374626 34 H 1.091776 3.215698 6.078946 6.362640 6.732929 35 H 1.088823 3.609867 5.407822 5.902458 6.186625 36 H 5.573657 5.163361 7.506432 7.496143 7.480520 37 H 5.738178 6.299022 3.790791 3.509370 3.777264 38 H 3.423941 2.183679 8.766086 9.461227 9.009962 39 O 5.587643 7.436063 2.800861 3.103332 4.076233 40 H 5.294040 7.335854 3.653845 3.945321 4.913242 41 H 5.901477 6.861179 2.717946 3.918662 3.157676 16 17 18 19 20 16 C 0.000000 17 C 2.405103 0.000000 18 C 1.388935 1.388808 0.000000 19 H 2.143190 3.860150 3.385332 0.000000 20 H 3.857924 2.137258 3.380533 4.287423 0.000000 21 H 1.082865 3.386608 2.146153 2.466931 4.940735 22 H 3.387187 1.082658 2.147053 4.942801 2.457474 23 H 2.146635 2.146019 1.082946 4.279186 4.272972 24 H 8.926288 8.072532 8.904766 8.402096 6.706104 25 H 8.594305 7.838172 8.519325 8.328717 6.890323 26 C 8.825004 8.744516 9.242548 7.736913 7.589884 27 C 9.256724 8.934522 9.491416 8.483828 7.862463 28 H 5.551044 5.782136 5.472239 6.333955 6.703341 29 H 7.793250 7.531644 7.859559 7.628254 7.162267 30 H 3.898146 3.647539 4.057570 3.746605 3.281846 31 H 9.458433 9.587626 9.986119 8.232628 8.512010 32 H 9.125426 8.893931 9.508838 7.975230 7.511725 33 H 9.270176 9.109167 9.536965 8.568187 8.273078 34 H 7.225381 7.548089 7.775432 6.194263 6.862771 35 H 7.012628 7.249528 7.618561 5.676844 6.200395 36 H 7.475385 7.450726 7.452586 7.796613 7.769408 37 H 3.224560 3.507856 3.223657 4.069097 4.476659 38 H 10.305207 9.884666 10.502318 9.524127 8.711819 39 O 4.470276 5.197007 5.355303 2.654208 4.426582 40 H 5.318910 6.074860 6.242447 3.383150 5.181522 41 H 5.069990 4.509295 5.310203 4.197323 2.838870 21 22 23 24 25 21 H 0.000000 22 H 4.282023 0.000000 23 H 2.472632 2.473460 0.000000 24 H 9.742626 8.308224 9.706868 0.000000 25 H 9.315771 8.037915 9.191634 1.751739 0.000000 26 C 9.438565 9.301095 10.124445 2.901606 3.408819 27 C 9.895448 9.350004 10.282951 2.167842 2.210947 28 H 5.685476 6.079464 5.547103 7.423393 6.078606 29 H 8.301150 7.856194 8.410952 3.809127 2.271072 30 H 4.675492 4.297646 4.910501 5.073629 4.739638 31 H 9.988373 10.202201 10.863739 3.904637 4.289357 32 H 9.813845 9.424823 10.441211 2.777794 3.815507 33 H 9.818070 9.542648 10.262180 3.044692 2.436491 34 H 7.690379 8.220725 8.591893 4.077577 3.816012 35 H 7.593425 7.976905 8.569383 4.078965 4.503378 36 H 7.755548 7.710279 7.715613 6.138714 4.525499 37 H 3.621301 4.061085 3.619264 6.999826 6.154945 38 H 10.965963 10.250227 11.293288 2.407680 2.712181 39 O 5.045015 6.160209 6.397880 7.649692 8.123774 40 H 5.836758 7.027458 7.285260 7.538263 8.115095 41 H 6.000229 5.140990 6.359352 6.761607 7.482483 26 27 28 29 30 26 C 0.000000 27 C 1.527871 0.000000 28 H 7.553643 7.168208 0.000000 29 H 4.010011 3.124027 4.275613 0.000000 30 H 5.226354 5.444130 4.272390 4.288520 0.000000 31 H 1.091111 2.187196 8.092563 4.591666 6.025383 32 H 1.094080 2.156212 8.340580 4.852914 5.565869 33 H 2.147263 1.093451 6.625778 2.525307 5.550919 34 H 2.169579 2.798714 5.808494 3.194500 3.926646 35 H 2.201455 3.417682 6.924605 4.578901 3.893449 36 H 6.291531 5.550692 2.472421 2.454864 4.932824 37 H 7.119263 7.115604 2.484568 4.944290 2.448669 38 H 2.187814 1.091079 8.120915 3.940219 6.465708 39 O 6.834941 7.878878 8.085485 8.036027 4.363117 40 H 6.438097 7.613523 8.513948 8.081725 4.788150 41 H 6.931314 7.696082 8.418662 7.992079 4.258536 31 32 33 34 35 31 H 0.000000 32 H 1.761365 0.000000 33 H 2.470973 3.049655 0.000000 34 H 2.464043 3.063386 2.638788 0.000000 35 H 2.649453 2.464845 3.782248 1.767535 0.000000 36 H 6.750742 7.186520 4.817897 4.912329 6.389120 37 H 7.783530 7.678320 6.896914 5.402978 5.903971 38 H 2.593643 2.484540 1.761232 3.821068 4.302244 39 O 7.313895 6.741138 8.254773 5.928640 4.710029 40 H 6.816316 6.300767 8.016415 5.670799 4.314749 41 H 7.697584 6.592671 8.294651 6.549322 5.252640 36 37 38 39 40 36 H 0.000000 37 H 4.285608 0.000000 38 H 6.348152 8.156344 0.000000 39 O 8.953467 5.874091 8.781557 0.000000 40 H 9.171120 6.445748 8.471893 0.959972 0.000000 41 H 9.142144 6.155712 8.473706 2.593588 3.085685 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3862619 0.1869955 0.1399986 Leave Link 202 at Wed Feb 28 23:19:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.6415630579 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027636998 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.6387993581 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.84D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.44% GePol: Cavity surface area = 390.043 Ang**2 GePol: Cavity volume = 490.103 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145426835 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.6242566746 Hartrees. Leave Link 301 at Wed Feb 28 23:19:33 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87935. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.02D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 23:19:36 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:19:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 -0.000049 0.000082 Rot= 1.000000 0.000024 0.000000 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18452923746 Leave Link 401 at Wed Feb 28 23:19:44 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3346. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2074 1561. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3346. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-14 for 3219 3187. E= -1403.72165259242 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72165259242 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=8.64D-04 OVMax= 6.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72167518736 Delta-E= -0.000022594947 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72167518736 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.64D-04 DE=-2.26D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.10D+00 E= -1403.72167622244 Delta-E= -0.000001035078 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72167622244 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.375D+00 0.676D+00 Coeff: -0.510D-01 0.375D+00 0.676D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=7.60D-05 DE=-1.04D-06 OVMax= 5.57D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.12D+00 8.23D-01 E= -1403.72167630743 Delta-E= -0.000000084988 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72167630743 IErMin= 4 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.871D-01 0.316D+00 0.769D+00 Coeff: 0.250D-02-0.871D-01 0.316D+00 0.769D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=3.63D-05 DE=-8.50D-08 OVMax= 2.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.12D+00 9.74D-01 8.49D-01 E= -1403.72167633392 Delta-E= -0.000000026488 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72167633392 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.470D-01 0.932D-01 0.287D+00 0.664D+00 Coeff: 0.279D-02-0.470D-01 0.932D-01 0.287D+00 0.664D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=2.39D-06 DE=-2.65D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.12D+00 9.83D-01 8.73D-01 9.75D-01 E= -1403.72167633486 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72167633486 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-03-0.822D-02-0.673D-02 0.110D-01 0.306D+00 0.697D+00 Coeff: 0.905D-03-0.822D-02-0.673D-02 0.110D-01 0.306D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=8.80D-07 DE=-9.36D-10 OVMax= 4.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 9.86D-01 8.83D-01 1.04D+00 CP: 8.60D-01 E= -1403.72167633531 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72167633531 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.312D-02-0.150D-01-0.339D-01 0.301D-01 0.268D+00 Coeff-Com: 0.748D+00 Coeff: -0.187D-04 0.312D-02-0.150D-01-0.339D-01 0.301D-01 0.268D+00 Coeff: 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.99D-07 DE=-4.58D-10 OVMax= 1.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.11D-09 CP: 1.00D+00 1.12D+00 9.86D-01 8.85D-01 1.08D+00 CP: 9.65D-01 9.59D-01 E= -1403.72167633519 Delta-E= 0.000000000125 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72167633531 IErMin= 8 ErrMin= 4.32D-08 ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-04 0.213D-02-0.568D-02-0.153D-01-0.159D-01 0.467D-01 Coeff-Com: 0.313D+00 0.675D+00 Coeff: -0.934D-04 0.213D-02-0.568D-02-0.153D-01-0.159D-01 0.467D-01 Coeff: 0.313D+00 0.675D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=1.32D-07 DE= 1.25D-10 OVMax= 3.70D-07 Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1403.72167634 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0035 KE= 1.398805726343D+03 PE=-6.858302997054D+03 EE= 2.277151337701D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 23:32:53 2018, MaxMem= 3087007744 cpu: 9410.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:32:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51240108D+02 Leave Link 801 at Wed Feb 28 23:32:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:32:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:32:54 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:32:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:32:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87935. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 23:33:14 2018, MaxMem= 3087007744 cpu: 234.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:33:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:37:04 2018, MaxMem= 3087007744 cpu: 2747.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14201397D+00-3.09316830D-01 2.00654954D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000127788 0.000415391 -0.000053935 2 6 0.000152181 0.000145432 -0.000012622 3 6 0.000171857 0.000004546 -0.000116854 4 6 0.000193244 0.000122667 0.000077202 5 6 0.000219566 -0.000216071 -0.000140634 6 6 0.000245113 -0.000086344 0.000060063 7 6 0.000244554 -0.000275092 -0.000052615 8 8 -0.000713459 -0.000417656 -0.000252825 9 14 -0.000913324 0.000073413 -0.000320267 10 1 -0.000042184 -0.000033592 -0.000013286 11 6 0.000125323 0.000072072 0.000121455 12 6 0.000079182 0.000140095 0.000055749 13 6 -0.000179272 -0.000000540 -0.000100995 14 6 -0.000026968 -0.000019696 -0.000015053 15 6 -0.000096145 -0.000009812 -0.000146573 16 6 0.000211938 -0.000052322 0.000024556 17 6 0.000139047 -0.000040752 -0.000106993 18 6 0.000298542 -0.000061305 -0.000016857 19 1 -0.000007759 -0.000001002 0.000002481 20 1 -0.000018453 0.000000022 -0.000017535 21 1 0.000028115 -0.000005351 0.000007366 22 1 0.000016804 -0.000004028 -0.000012071 23 1 0.000041318 -0.000007856 -0.000000476 24 1 0.000008718 -0.000017745 -0.000013126 25 1 -0.000006546 0.000039799 -0.000007286 26 6 0.000377938 -0.000205733 0.000470440 27 6 0.000210643 -0.000019275 0.000602403 28 1 0.000022726 -0.000038653 -0.000007752 29 1 0.000011883 0.000004447 -0.000014709 30 1 0.000015901 0.000019700 0.000014095 31 1 0.000034562 -0.000019320 0.000069538 32 1 0.000055495 -0.000042860 0.000029054 33 1 -0.000003208 0.000022973 0.000065082 34 1 -0.000016517 0.000019878 0.000015758 35 1 0.000026089 0.000006533 -0.000009603 36 1 0.000018138 -0.000028651 -0.000019947 37 1 0.000023609 -0.000010105 0.000011701 38 1 0.000028073 -0.000018315 0.000069940 39 8 -0.001005402 0.000492254 -0.000221368 40 1 -0.000093318 0.000043444 -0.000020259 41 1 -0.000005789 0.000009409 -0.000003241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005402 RMS 0.000198188 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:37:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 300 Point Number: 71 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014313 -0.102799 -1.233219 2 6 1.911815 -0.357780 0.578925 3 6 2.956007 -0.820991 1.378773 4 6 0.691063 -0.058100 1.183536 5 6 2.783462 -0.968837 2.748006 6 6 0.510735 -0.219173 2.550229 7 6 1.560986 -0.669016 3.336698 8 8 -1.039802 -0.019904 -1.966506 9 14 -2.507040 0.603795 -1.611226 10 1 -0.205954 0.467711 -1.898597 11 6 1.874324 -1.835100 -1.914770 12 6 3.831890 0.000546 -1.628106 13 6 -2.765747 1.050686 0.176189 14 6 -3.375064 0.158296 1.062213 15 6 -2.362302 2.296213 0.664571 16 6 -3.579299 0.501631 2.391933 17 6 -2.555044 2.641306 1.995433 18 6 -3.169116 1.743660 2.859108 19 1 -3.705845 -0.808194 0.700304 20 1 -1.896004 3.014319 -0.003167 21 1 -4.062219 -0.197090 3.063628 22 1 -2.235662 3.610719 2.356519 23 1 -3.331140 2.013760 3.895238 24 1 3.941597 0.754812 -2.409175 25 1 4.410119 0.346158 -0.771469 26 6 3.056145 -1.968707 -2.875798 27 6 4.263670 -1.373633 -2.153192 28 1 1.431402 -0.784161 4.405313 29 1 3.914379 -1.066784 0.936045 30 1 -0.131834 0.309676 0.582601 31 1 3.221071 -3.007132 -3.167339 32 1 2.859231 -1.399365 -3.789082 33 1 4.532012 -2.025308 -1.317161 34 1 1.956622 -2.557959 -1.100720 35 1 0.907476 -1.971340 -2.396617 36 1 3.605797 -1.321071 3.358126 37 1 -0.448127 0.020252 2.993446 38 1 5.137221 -1.297676 -2.802493 39 8 -3.573708 -0.594148 -1.941957 40 1 -3.332620 -1.209559 -2.638155 41 1 -2.736948 1.811129 -2.433050 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.25868 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. Point Number 72 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:37:04 2018, MaxMem= 3087007744 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014689 -0.101427 -1.233407 2 6 0 1.913088 -0.356533 0.578797 3 6 0 2.957488 -0.820947 1.377725 4 6 0 0.692713 -0.057062 1.184208 5 6 0 2.785374 -0.970689 2.746782 6 6 0 0.512852 -0.219923 2.550773 7 6 0 1.563140 -0.671385 3.336251 8 8 0 -1.044406 -0.022659 -1.968111 9 14 0 -2.510408 0.604092 -1.612403 10 1 0 -0.210189 0.464246 -1.899942 11 6 0 1.875409 -1.834459 -1.913711 12 6 0 3.832470 0.001779 -1.627615 13 6 0 -2.767297 1.050690 0.175296 14 6 0 -3.375284 0.158119 1.062063 15 6 0 -2.363132 2.296124 0.663280 16 6 0 -3.577437 0.501177 2.392158 17 6 0 -2.553819 2.640957 1.994516 18 6 0 -3.166497 1.743115 2.858958 19 1 0 -3.706651 -0.808300 0.700495 20 1 0 -1.897886 3.014348 -0.005057 21 1 0 -4.059310 -0.197676 3.064467 22 1 0 -2.233907 3.610306 2.355301 23 1 0 -3.326871 2.012983 3.895405 24 1 0 3.942362 0.753546 -2.411072 25 1 0 4.409703 0.350542 -0.771574 26 6 0 3.059474 -1.970499 -2.871679 27 6 0 4.265475 -1.373769 -2.147966 28 1 0 1.433792 -0.788137 4.404720 29 1 0 3.915651 -1.066343 0.934368 30 1 0 -0.130326 0.311726 0.584011 31 1 0 3.224894 -3.009661 -3.160304 32 1 0 2.864753 -1.403406 -3.786820 33 1 0 4.531970 -2.023299 -1.309685 34 1 0 1.954991 -2.556350 -1.098545 35 1 0 0.909699 -1.970707 -2.397856 36 1 0 3.607797 -1.324035 3.356138 37 1 0 -0.445736 0.019225 2.994708 38 1 0 5.140435 -1.299549 -2.795581 39 8 0 -3.580265 -0.590906 -1.943409 40 1 0 -3.341959 -1.205836 -2.640971 41 1 0 -2.737541 1.812430 -2.433536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832890 0.000000 3 C 2.867855 1.394538 0.000000 4 C 2.755803 1.394819 2.397952 0.000000 5 C 4.146261 2.416243 1.387934 2.766872 0.000000 6 C 4.073030 2.422399 2.777322 1.387939 2.401339 7 C 4.627150 2.797346 2.408816 2.401317 1.389573 8 O 3.147070 3.917267 5.277029 3.599427 6.147860 9 Si 4.595421 5.029063 6.392925 4.303271 7.037594 10 H 2.390468 3.365432 4.735927 3.255606 5.711784 11 C 1.866979 2.897979 3.609939 3.762315 4.826420 12 C 1.862895 2.946297 3.236439 4.215196 4.601896 13 C 5.116562 4.903988 6.141826 3.770502 6.444429 14 C 5.864159 5.335288 6.415779 4.075516 6.485846 15 C 5.339568 5.032871 6.207702 3.891920 6.443614 16 C 6.691766 5.845496 6.744059 4.472691 6.540453 17 C 6.229882 5.562596 6.537562 4.298358 6.489752 18 C 6.855251 5.950617 6.802327 4.575907 6.542330 19 H 6.080574 5.639182 6.698474 4.489181 6.808822 20 H 5.150256 5.121254 6.340049 4.190359 6.736918 21 H 7.441401 6.470961 7.243550 5.112424 6.895519 22 H 6.686281 6.007441 6.895088 4.835923 6.806758 23 H 7.701150 6.638650 7.339144 5.271882 6.897911 24 H 2.415325 3.780151 4.219477 4.913587 5.560131 25 H 2.480657 2.925157 2.846191 4.219862 4.094255 26 C 2.696097 3.978049 4.403330 5.070800 5.713305 27 C 2.742500 3.742155 3.800913 5.059814 5.129496 28 H 5.709421 3.879909 3.389015 3.384578 2.146825 29 H 3.040389 2.154186 1.083910 3.386502 2.138111 30 H 2.841618 2.149916 3.383419 1.083344 3.850126 31 H 3.692607 4.768731 5.045363 5.831343 6.264523 32 H 2.989594 4.589141 5.198114 5.589411 6.548396 33 H 3.167982 3.633595 3.338685 4.982517 4.540210 34 H 2.459349 2.766664 3.185678 3.612582 4.241509 35 H 2.463971 3.531687 4.446392 4.066977 5.566462 36 H 5.009660 3.394366 2.142456 3.849703 1.082842 37 H 4.893384 3.397333 3.860370 2.140046 3.388432 38 H 3.694073 4.763557 4.734005 6.096288 6.030941 39 O 5.661025 6.049247 7.336557 5.322154 7.916028 40 H 5.647533 6.221233 7.482051 5.677169 8.162560 41 H 5.261829 5.950370 7.341236 5.324445 8.067468 6 7 8 9 10 6 C 0.000000 7 C 1.387047 0.000000 8 O 4.783751 5.946124 0.000000 9 Si 5.210675 6.535274 1.633557 0.000000 10 H 4.560673 5.643763 0.968318 2.322335 0.000000 11 C 4.939121 5.386312 3.436699 5.027197 3.103861 12 C 5.341155 5.499361 4.888808 6.371429 4.078128 13 C 4.244611 5.631151 2.952054 1.860459 3.345045 14 C 4.180523 5.499822 3.827222 2.845992 4.345689 15 C 4.261972 5.600580 3.747000 2.839612 3.815894 16 C 4.156394 5.356468 5.069773 4.145558 5.455442 17 C 4.230665 5.451717 5.007553 4.142531 5.039591 18 C 4.181639 5.331705 5.560739 4.660568 5.746511 19 H 4.644774 5.893781 3.850485 2.962320 4.539481 20 H 4.775399 6.060335 3.715565 2.961094 3.597489 21 H 4.600983 5.648913 5.869166 4.991496 6.316583 22 H 4.717367 5.806265 5.771069 4.985624 5.665706 23 H 4.640838 5.606309 6.613192 5.743478 6.760055 24 H 6.109754 6.381445 5.066218 6.503726 4.193880 25 H 5.152560 5.101125 5.596274 6.975616 4.757053 26 C 6.241217 6.516526 4.631667 6.264014 4.190818 27 C 6.123046 6.154071 5.482032 7.078937 4.844727 28 H 2.146652 1.082584 6.880435 7.328081 6.634749 29 H 3.861118 3.385165 5.840874 7.111302 5.234364 30 H 2.136465 3.377744 2.731425 3.251846 2.489912 31 H 6.910442 7.101702 5.345130 6.953336 5.045427 32 H 6.862737 7.277924 4.527216 6.136000 4.062475 33 H 5.857355 5.676824 5.960876 7.522626 5.387425 34 H 4.566857 4.834672 4.021457 5.494746 3.801873 35 H 5.264187 5.915674 2.792507 4.352431 2.725998 36 H 3.383247 2.146385 7.189172 8.113969 6.738052 37 H 1.083125 2.151552 4.998973 5.082362 4.920480 38 H 7.152875 7.126780 6.369255 7.972400 5.704588 39 O 6.090066 7.371289 2.598865 1.637736 3.531664 40 H 6.541085 7.750665 2.670468 2.241711 3.625779 41 H 6.287992 7.612860 2.539858 1.478489 2.913731 11 12 13 14 15 11 C 0.000000 12 C 2.698834 0.000000 13 C 5.851731 6.921533 0.000000 14 C 6.355737 7.694838 1.397387 0.000000 15 C 6.455063 6.992689 1.397348 2.398863 0.000000 16 C 7.330024 8.444803 2.423380 1.388419 2.772254 17 C 7.410915 7.801909 2.425713 2.776465 1.388330 18 C 7.810136 8.493946 2.800153 2.405126 2.402543 19 H 6.248718 7.931876 2.148038 1.083744 3.382880 20 H 6.433634 6.674222 2.155076 3.388141 1.085806 21 H 7.917210 9.183442 3.402209 2.145717 3.855095 22 H 8.047137 8.104691 3.404198 3.859120 2.146325 23 H 8.695537 9.263091 3.883085 3.386841 3.384612 24 H 3.349243 1.091346 7.197021 8.121893 7.182649 25 H 3.535725 1.089789 7.272970 8.000330 7.191342 26 C 1.529123 2.456644 7.236221 7.836546 7.752720 27 C 2.445306 1.533098 7.793293 8.428058 8.081439 28 H 6.419688 6.539624 6.238466 5.932619 6.158544 29 H 3.586662 2.776969 7.051227 7.394143 7.127607 30 H 3.855866 4.548748 2.768886 3.283578 2.988234 31 H 2.180871 3.433228 7.969882 8.451364 8.602161 32 H 2.161745 2.751942 7.310330 8.055315 7.798762 33 H 2.730901 2.165945 8.058155 8.538644 8.372122 34 H 1.091768 3.216965 6.077286 6.359906 6.730284 35 H 1.088833 3.609233 5.410198 5.904576 6.187716 36 H 5.570729 5.161982 7.509920 7.498198 7.483918 37 H 5.737285 6.298350 3.795082 3.512358 3.781036 38 H 3.424064 2.183660 8.768236 9.461696 9.010888 39 O 5.595685 7.443094 2.800833 3.104178 4.075682 40 H 5.305186 7.345587 3.654244 3.946384 4.913237 41 H 5.903332 6.862434 2.717929 3.919525 3.156646 16 17 18 19 20 16 C 0.000000 17 C 2.405113 0.000000 18 C 1.388950 1.388796 0.000000 19 H 2.143165 3.860167 3.385328 0.000000 20 H 3.857922 2.137279 3.380531 4.287432 0.000000 21 H 1.082865 3.386611 2.146163 2.466900 4.940732 22 H 3.387199 1.082658 2.147044 4.942817 2.457512 23 H 2.146646 2.146006 1.082946 4.279173 4.272978 24 H 8.926483 8.072911 8.904400 8.404083 6.708847 25 H 8.592224 7.835043 8.515799 8.329773 6.889782 26 C 8.824158 8.743823 9.240879 7.738965 7.592209 27 C 9.254157 8.932018 9.487805 8.484590 7.863501 28 H 5.552040 5.785223 5.473506 6.336075 6.708584 29 H 7.792859 7.531403 7.858366 7.630253 7.164619 30 H 3.897161 3.645293 4.054946 3.749417 3.282596 31 H 9.456613 9.586197 9.983499 8.233958 8.513937 32 H 9.127378 8.896159 9.510149 7.979567 7.516715 33 H 9.264939 9.103924 9.530469 8.566908 8.271818 34 H 7.220890 7.543765 7.770255 6.192448 6.860980 35 H 7.013476 7.249575 7.618526 5.679934 6.201515 36 H 7.475844 7.452562 7.452895 7.798690 7.773785 37 H 3.225352 3.509684 3.223781 4.072073 4.480858 38 H 10.303231 9.883024 10.499368 9.525482 8.714052 39 O 4.470995 5.196709 5.355519 2.655835 4.425547 40 H 5.319937 6.075090 6.243101 3.384734 5.181056 41 H 5.070714 4.508642 5.310301 4.198756 2.836748 21 22 23 24 25 21 H 0.000000 22 H 4.282026 0.000000 23 H 2.472638 2.473446 0.000000 24 H 9.742336 8.308170 9.705647 0.000000 25 H 9.313428 8.033739 9.186892 1.751792 0.000000 26 C 9.437045 9.299817 10.121609 2.900357 3.408929 27 C 9.892153 9.346785 10.277944 2.167740 2.210996 28 H 5.684988 6.082634 5.547034 7.424603 6.078376 29 H 8.300115 7.855391 8.408574 3.808500 2.271979 30 H 4.674298 4.294549 4.906883 5.074694 4.738247 31 H 9.985722 10.200214 10.859816 3.903567 4.289612 32 H 9.815119 9.426521 10.441480 2.776034 3.815090 33 H 9.812043 9.536598 10.254068 3.044923 2.437136 34 H 7.685429 8.216056 8.585826 4.077718 3.818710 35 H 7.594186 7.976370 8.568748 4.076613 4.503668 36 H 7.754888 7.711997 7.714669 6.139136 4.526066 37 H 3.620750 4.062298 3.617633 7.001220 6.153856 38 H 10.963102 10.247887 11.288819 2.407992 2.711711 39 O 5.046081 6.159689 6.398140 7.656120 8.130137 40 H 5.838064 7.027498 7.285961 7.546745 8.124360 41 H 6.001303 5.139938 6.359484 6.763345 7.482134 26 27 28 29 30 26 C 0.000000 27 C 1.527837 0.000000 28 H 7.548960 7.162338 0.000000 29 H 4.004564 3.117317 4.275554 0.000000 30 H 5.227348 5.443130 4.272467 4.288561 0.000000 31 H 1.091112 2.187185 8.085344 4.584753 6.025695 32 H 1.094072 2.156094 8.338317 4.848464 5.569232 33 H 2.147291 1.093446 6.616551 2.516224 5.547560 34 H 2.169588 2.799664 5.803805 3.193281 3.924972 35 H 2.201373 3.417604 6.924463 4.577918 3.896497 36 H 6.285244 5.543481 2.472449 2.454822 4.932947 37 H 7.117584 7.112175 2.484470 4.944204 2.448775 38 H 2.187777 1.091086 8.114498 3.932810 6.465197 39 O 6.844786 7.887354 8.091873 8.043407 4.370890 40 H 6.451068 7.625241 8.521973 8.091687 4.797717 41 H 6.935986 7.699068 8.421681 7.993439 4.260900 31 32 33 34 35 31 H 0.000000 32 H 1.761328 0.000000 33 H 2.471062 3.049602 0.000000 34 H 2.463533 3.063294 2.639989 0.000000 35 H 2.649694 2.464404 3.782556 1.767434 0.000000 36 H 6.741808 7.181940 4.807595 4.908622 6.387986 37 H 7.780221 7.679345 6.890374 5.399240 5.905656 38 H 2.593609 2.484365 1.761230 3.821850 4.302066 39 O 7.324029 6.752524 8.262064 5.934292 4.719126 40 H 6.829864 6.314687 8.027410 5.679845 4.326745 41 H 7.702686 6.599899 8.295881 6.548915 5.255069 36 37 38 39 40 36 H 0.000000 37 H 4.285569 0.000000 38 H 6.339813 8.153031 0.000000 39 O 8.960520 5.880691 8.790847 0.000000 40 H 9.180326 6.453662 8.484321 0.959959 0.000000 41 H 9.144454 6.159041 8.478089 2.593537 3.085171 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3860927 0.1869103 0.1399362 Leave Link 202 at Wed Feb 28 23:37:04 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.3891645262 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027627933 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.3864017329 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 184 GePol: Fraction of low-weight points (<1% of avg) = 5.33% GePol: Cavity surface area = 390.115 Ang**2 GePol: Cavity volume = 490.199 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145430184 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.3718587145 Hartrees. Leave Link 301 at Wed Feb 28 23:37:05 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40802 LenP2D= 87923. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.02D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 23:37:07 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:37:08 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000084 -0.000048 0.000083 Rot= 1.000000 0.000025 0.000000 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18458537555 Leave Link 401 at Wed Feb 28 23:37:15 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3091. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2535 629. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-14 for 3402 3187. E= -1403.72172009146 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72172009146 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=8.69D-04 OVMax= 6.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72174297528 Delta-E= -0.000022883822 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72174297528 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.61D-04 DE=-2.29D-05 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1403.72174402063 Delta-E= -0.000001045344 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72174402063 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.372D+00 0.679D+00 Coeff: -0.506D-01 0.372D+00 0.679D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=7.40D-05 DE=-1.05D-06 OVMax= 5.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 1.00D+00 1.12D+00 8.24D-01 E= -1403.72174410491 Delta-E= -0.000000084284 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72174410491 IErMin= 4 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.863D-01 0.319D+00 0.765D+00 Coeff: 0.245D-02-0.863D-01 0.319D+00 0.765D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.53D-05 DE=-8.43D-08 OVMax= 2.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.12D+00 9.75D-01 8.47D-01 E= -1403.72174413159 Delta-E= -0.000000026684 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72174413159 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.467D-01 0.942D-01 0.286D+00 0.664D+00 Coeff: 0.277D-02-0.467D-01 0.942D-01 0.286D+00 0.664D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=2.36D-06 DE=-2.67D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.12D+00 9.84D-01 8.72D-01 9.74D-01 E= -1403.72174413271 Delta-E= -0.000000001113 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72174413271 IErMin= 6 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-03-0.818D-02-0.673D-02 0.110D-01 0.304D+00 0.699D+00 Coeff: 0.902D-03-0.818D-02-0.673D-02 0.110D-01 0.304D+00 0.699D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=9.16D-07 DE=-1.11D-09 OVMax= 4.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 9.88D-01 8.82D-01 1.04D+00 CP: 8.64D-01 E= -1403.72174413296 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72174413296 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.309D-02-0.151D-01-0.337D-01 0.297D-01 0.269D+00 Coeff-Com: 0.747D+00 Coeff: -0.166D-04 0.309D-02-0.151D-01-0.337D-01 0.297D-01 0.269D+00 Coeff: 0.747D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.09D-07 DE=-2.54D-10 OVMax= 1.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 1.12D+00 9.88D-01 8.84D-01 1.08D+00 CP: 9.69D-01 9.55D-01 E= -1403.72174413297 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72174413297 IErMin= 8 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-04 0.213D-02-0.576D-02-0.153D-01-0.162D-01 0.468D-01 Coeff-Com: 0.314D+00 0.674D+00 Coeff: -0.932D-04 0.213D-02-0.576D-02-0.153D-01-0.162D-01 0.468D-01 Coeff: 0.314D+00 0.674D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=1.36D-07 DE=-8.19D-12 OVMax= 3.71D-07 Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1403.72174413 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0035 KE= 1.398804783446D+03 PE=-6.857796193541D+03 EE= 2.276897807248D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Wed Feb 28 23:50:24 2018, MaxMem= 3087007744 cpu: 9386.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 23:50:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51687186D+02 Leave Link 801 at Wed Feb 28 23:50:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 23:50:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 23:50:25 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 23:50:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 23:50:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40802 LenP2D= 87923. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 23:50:45 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 23:50:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 23:54:35 2018, MaxMem= 3087007744 cpu: 2748.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14187908D+00-3.10117868D-01 2.00634428D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000093600 0.000387173 -0.000056373 2 6 0.000138112 0.000136342 -0.000013329 3 6 0.000161828 0.000005659 -0.000117216 4 6 0.000179845 0.000112785 0.000078023 5 6 0.000214893 -0.000203836 -0.000139553 6 6 0.000237396 -0.000084174 0.000062841 7 6 0.000241459 -0.000261334 -0.000049628 8 8 -0.000684331 -0.000410482 -0.000231165 9 14 -0.000868465 0.000074082 -0.000310148 10 1 -0.000040513 -0.000033130 -0.000012494 11 6 0.000121292 0.000063041 0.000114818 12 6 0.000064035 0.000142780 0.000053421 13 6 -0.000173252 0.000000516 -0.000098848 14 6 -0.000023770 -0.000018988 -0.000015545 15 6 -0.000092305 -0.000008645 -0.000142503 16 6 0.000210364 -0.000052213 0.000022866 17 6 0.000138398 -0.000040334 -0.000104048 18 6 0.000295275 -0.000061346 -0.000016544 19 1 -0.000007279 -0.000000916 0.000002298 20 1 -0.000017906 0.000000106 -0.000016955 21 1 0.000027813 -0.000005360 0.000006999 22 1 0.000016636 -0.000004013 -0.000011697 23 1 0.000040752 -0.000007941 -0.000000657 24 1 0.000006948 -0.000016915 -0.000012639 25 1 -0.000007927 0.000039541 -0.000007737 26 6 0.000370532 -0.000201301 0.000460155 27 6 0.000201681 -0.000007818 0.000587969 28 1 0.000022845 -0.000036613 -0.000007434 29 1 0.000011124 0.000004529 -0.000015070 30 1 0.000014340 0.000018065 0.000013888 31 1 0.000034381 -0.000018305 0.000068554 32 1 0.000054364 -0.000042490 0.000028821 33 1 -0.000003240 0.000023761 0.000063534 34 1 -0.000016383 0.000019081 0.000014736 35 1 0.000025869 0.000005429 -0.000009717 36 1 0.000017997 -0.000026881 -0.000019876 37 1 0.000023068 -0.000009896 0.000012017 38 1 0.000026918 -0.000016237 0.000068250 39 8 -0.000965610 0.000492765 -0.000218429 40 1 -0.000086752 0.000034537 -0.000028669 41 1 -0.000004031 0.000008974 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965610 RMS 0.000190981 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 23:54:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 300 Point Number: 72 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014689 -0.101427 -1.233407 2 6 1.913088 -0.356533 0.578797 3 6 2.957488 -0.820947 1.377725 4 6 0.692713 -0.057062 1.184208 5 6 2.785374 -0.970689 2.746782 6 6 0.512852 -0.219923 2.550773 7 6 1.563140 -0.671385 3.336251 8 8 -1.044406 -0.022659 -1.968111 9 14 -2.510408 0.604092 -1.612403 10 1 -0.210189 0.464246 -1.899942 11 6 1.875409 -1.834459 -1.913711 12 6 3.832470 0.001779 -1.627615 13 6 -2.767297 1.050690 0.175296 14 6 -3.375284 0.158119 1.062063 15 6 -2.363132 2.296124 0.663280 16 6 -3.577437 0.501177 2.392158 17 6 -2.553819 2.640957 1.994516 18 6 -3.166497 1.743115 2.858958 19 1 -3.706651 -0.808300 0.700495 20 1 -1.897886 3.014348 -0.005057 21 1 -4.059310 -0.197676 3.064467 22 1 -2.233907 3.610306 2.355301 23 1 -3.326871 2.012983 3.895405 24 1 3.942362 0.753546 -2.411072 25 1 4.409703 0.350542 -0.771574 26 6 3.059474 -1.970499 -2.871679 27 6 4.265475 -1.373769 -2.147966 28 1 1.433792 -0.788137 4.404720 29 1 3.915651 -1.066343 0.934368 30 1 -0.130326 0.311726 0.584011 31 1 3.224894 -3.009661 -3.160304 32 1 2.864753 -1.403406 -3.786820 33 1 4.531970 -2.023299 -1.309685 34 1 1.954991 -2.556350 -1.098545 35 1 0.909699 -1.970707 -2.397856 36 1 3.607797 -1.324035 3.356138 37 1 -0.445736 0.019225 2.994708 38 1 5.140435 -1.299549 -2.795581 39 8 -3.580265 -0.590906 -1.943409 40 1 -3.341959 -1.205836 -2.640971 41 1 -2.737541 1.812430 -2.433536 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.37513 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. Point Number 73 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 23:54:35 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014962 -0.100107 -1.233609 2 6 0 1.914282 -0.355326 0.578659 3 6 0 2.958932 -0.820890 1.376641 4 6 0 0.694300 -0.056080 1.184908 5 6 0 2.787310 -0.972491 2.745528 6 6 0 0.514971 -0.220681 2.551360 7 6 0 1.565339 -0.673710 3.335814 8 8 0 -1.048970 -0.025461 -1.969629 9 14 0 -2.513719 0.604399 -1.613582 10 1 0 -0.214375 0.460728 -1.901250 11 6 0 1.876497 -1.833875 -1.912674 12 6 0 3.832936 0.003077 -1.627127 13 6 0 -2.768845 1.050703 0.174390 14 6 0 -3.375483 0.157941 1.061903 15 6 0 -2.363956 2.296041 0.661979 16 6 0 -3.575526 0.500709 2.392377 17 6 0 -2.552560 2.640600 1.993593 18 6 0 -3.163819 1.742550 2.858804 19 1 0 -3.707433 -0.808409 0.700677 20 1 0 -1.899773 3.014388 -0.006957 21 1 0 -4.056334 -0.198284 3.065300 22 1 0 -2.232110 3.609882 2.354079 23 1 0 -3.322517 2.012173 3.895573 24 1 0 3.942968 0.752322 -2.412984 25 1 0 4.409147 0.355053 -0.771703 26 6 0 3.062848 -1.972310 -2.867512 27 6 0 4.267263 -1.373807 -2.142692 28 1 0 1.436274 -0.792030 4.404144 29 1 0 3.916876 -1.065870 0.932625 30 1 0 -0.128918 0.313667 0.585470 31 1 0 3.228835 -3.012204 -3.153156 32 1 0 2.870324 -1.407531 -3.784535 33 1 0 4.531940 -2.021145 -1.302152 34 1 0 1.953337 -2.554787 -1.096392 35 1 0 0.911961 -1.970172 -2.399165 36 1 0 3.609855 -1.326910 3.354095 37 1 0 -0.443327 0.018183 2.996047 38 1 0 5.143634 -1.301275 -2.788601 39 8 0 -3.586770 -0.587606 -1.944936 40 1 0 -3.351295 -1.202003 -2.643959 41 1 0 -2.737973 1.813755 -2.434025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832918 0.000000 3 C 2.867754 1.394567 0.000000 4 C 2.755959 1.394791 2.397968 0.000000 5 C 4.146216 2.416276 1.387908 2.766954 0.000000 6 C 4.073144 2.422344 2.777257 1.387963 2.401343 7 C 4.627181 2.797326 2.408760 2.401368 1.389577 8 O 3.151980 3.922174 5.281430 3.604307 6.151960 9 Si 4.598875 5.033308 6.397092 4.308035 7.041969 10 H 2.393789 3.368542 4.738881 3.258398 5.714611 11 C 1.867151 2.897287 3.607963 3.762068 4.823941 12 C 1.862937 2.945365 3.235031 4.214508 4.600563 13 C 5.117776 4.906326 6.144566 3.773525 6.447862 14 C 5.864542 5.336533 6.417318 4.077262 6.487872 15 C 5.339448 5.033886 6.209600 3.893438 6.446706 16 C 6.690464 5.844687 6.743699 4.472070 6.540697 17 C 6.228046 5.561500 6.537513 4.297459 6.491074 18 C 6.852955 5.948719 6.801184 4.574066 6.542187 19 H 6.081854 5.641263 6.700559 4.491740 6.811022 20 H 5.150718 5.122981 6.342768 4.192556 6.740929 21 H 7.439819 6.469646 7.242456 5.111225 6.894717 22 H 6.683797 6.005627 6.894493 4.834265 6.807786 23 H 7.697982 6.635589 7.336748 5.268795 6.896435 24 H 2.415526 3.780526 4.219547 4.914487 5.560644 25 H 2.480453 2.924459 2.846287 4.218701 4.094342 26 C 2.696822 3.976170 4.398795 5.069918 5.708044 27 C 2.742554 3.738926 3.795148 5.057212 5.123086 28 H 5.709457 3.879889 3.388967 3.384616 2.146829 29 H 3.040156 2.154193 1.083893 3.386491 2.138049 30 H 2.841915 2.149945 3.383487 1.083387 3.850252 31 H 3.693029 4.765868 5.039223 5.829352 6.256984 32 H 2.991358 4.588966 5.195164 5.590784 6.545064 33 H 3.167059 3.628296 3.330300 4.977392 4.530686 34 H 2.459284 2.764950 3.183317 3.610130 4.237867 35 H 2.464199 3.532678 4.446082 4.068994 5.565983 36 H 5.009566 3.394405 2.142448 3.849784 1.082842 37 H 4.893584 3.397293 3.860296 2.140078 3.388394 38 H 3.694508 4.760459 4.727889 6.093920 6.023864 39 O 5.667720 6.056737 7.343943 5.329729 7.923225 40 H 5.656852 6.231246 7.491957 5.686845 8.172008 41 H 5.262533 5.951861 7.342836 5.326674 8.069677 6 7 8 9 10 6 C 0.000000 7 C 1.387039 0.000000 8 O 4.787834 5.950005 0.000000 9 Si 5.215406 6.539785 1.633702 0.000000 10 H 4.563113 5.646342 0.968299 2.321718 0.000000 11 C 4.937990 5.384183 3.439762 5.030768 3.104364 12 C 5.340291 5.498256 4.893989 6.375092 4.082318 13 C 4.248511 5.635011 2.951764 1.860408 3.343900 14 C 4.182997 5.502184 3.825765 2.846082 4.343335 15 C 4.265192 5.604299 3.747521 2.839412 3.815654 16 C 4.156663 5.357035 5.068277 4.145587 5.452905 17 C 4.231758 5.453741 5.007573 4.142382 5.038725 18 C 4.181183 5.332052 5.559875 4.660499 5.744598 19 H 4.647488 5.896118 3.848501 2.962562 4.536759 20 H 4.779293 6.064914 3.717072 2.960780 3.598623 21 H 4.600160 5.648222 5.867250 4.991583 6.313602 22 H 4.717900 5.808061 5.771481 4.985436 5.665356 23 H 4.638843 5.605215 6.612228 5.743412 6.758010 24 H 6.110860 6.382426 5.071583 6.507667 4.198857 25 H 5.151584 5.100715 5.600969 6.978323 4.760672 26 C 6.238914 6.512307 4.637183 6.269758 4.194464 27 C 6.119111 6.148541 5.487287 7.083429 4.848597 28 H 2.146637 1.082583 6.883970 7.332495 6.637172 29 H 3.861037 3.385090 5.845097 7.115161 5.237231 30 H 2.136549 3.377841 2.736793 3.256936 2.492531 31 H 6.906458 7.095246 5.349859 6.958953 5.048190 32 H 6.862934 7.276046 4.534851 6.144007 4.068479 33 H 5.850407 5.668071 5.964465 7.525409 5.389445 34 H 4.563227 4.830470 4.021676 5.495683 3.800014 35 H 5.265550 5.915886 2.794934 4.356701 2.725038 36 H 3.383258 2.146404 7.193083 8.118246 6.740848 37 H 1.083115 2.151487 5.002664 5.087126 4.922579 38 H 7.148943 7.120849 6.375481 7.977926 5.709668 39 O 6.097179 7.378208 2.599432 1.637716 3.531849 40 H 6.549988 7.759514 2.672017 2.241941 3.627196 41 H 6.290837 7.615577 2.539903 1.478498 2.912572 11 12 13 14 15 11 C 0.000000 12 C 2.698812 0.000000 13 C 5.852847 6.922896 0.000000 14 C 6.355999 7.695204 1.397395 0.000000 15 C 6.454958 6.992794 1.397335 2.398873 0.000000 16 C 7.328594 8.443303 2.423364 1.388405 2.772254 17 C 7.409209 7.800045 2.425706 2.776480 1.388340 18 C 7.807854 8.491403 2.800131 2.405128 2.402534 19 H 6.249916 7.933117 2.148074 1.083747 3.382903 20 H 6.434098 6.675095 2.155048 3.388136 1.085802 21 H 7.915420 9.181504 3.402200 2.145707 3.855094 22 H 8.044894 8.102088 3.404193 3.859135 2.146338 23 H 8.692385 9.259438 3.883064 3.386838 3.384605 24 H 3.347988 1.091350 7.199442 8.123290 7.184411 25 H 3.536600 1.089796 7.273416 8.000088 7.190118 26 C 1.529153 2.456368 7.238813 7.837753 7.754117 27 C 2.445472 1.533055 7.794481 8.427766 8.081276 28 H 6.417275 6.538533 6.242556 5.935152 6.162932 29 H 3.584509 2.775253 7.053628 7.395466 7.129134 30 H 3.856727 4.548444 2.771538 3.285030 2.988487 31 H 2.180843 3.433020 7.971947 8.451837 8.603025 32 H 2.161788 2.751517 7.315479 8.059079 7.802924 33 H 2.731151 2.166031 8.057164 8.536071 8.369545 34 H 1.091758 3.218267 6.075643 6.357157 6.727660 35 H 1.088843 3.608580 5.412690 5.906779 6.188927 36 H 5.567800 5.160543 7.513413 7.500258 7.487301 37 H 5.736483 6.297650 3.799458 3.515392 3.784881 38 H 3.424193 2.183640 8.770315 9.462084 9.011720 39 O 5.603705 7.449963 2.800821 3.105086 4.075132 40 H 5.316375 7.355225 3.654726 3.947587 4.913285 41 H 5.905111 6.863416 2.717909 3.920414 3.155587 16 17 18 19 20 16 C 0.000000 17 C 2.405124 0.000000 18 C 1.388965 1.388784 0.000000 19 H 2.143138 3.860185 3.385324 0.000000 20 H 3.857918 2.137300 3.380528 4.287442 0.000000 21 H 1.082864 3.386615 2.146174 2.466866 4.940727 22 H 3.387210 1.082658 2.147035 4.942835 2.457551 23 H 2.146657 2.145992 1.082946 4.279160 4.272983 24 H 8.926509 8.073128 8.903860 8.405914 6.711448 25 H 8.589972 7.831726 8.512081 8.330690 6.889075 26 C 8.823279 8.743116 9.239169 7.741016 7.594572 27 C 9.251486 8.929406 9.484072 8.485292 7.864473 28 H 5.553064 5.788307 5.474762 6.338269 6.713854 29 H 7.792377 7.531080 7.857075 7.632180 7.166919 30 H 3.896024 3.643002 4.052206 3.752079 3.283411 31 H 9.454778 9.584766 9.980850 8.235323 8.515926 32 H 9.129327 8.898415 9.511458 7.983918 7.521787 33 H 9.259606 9.098568 9.523847 8.565589 8.270493 34 H 7.216362 7.539440 7.765047 6.190606 6.859229 35 H 7.014390 7.249721 7.618565 5.683090 6.202769 36 H 7.476282 7.454358 7.453157 7.800780 7.778144 37 H 3.226130 3.511530 3.223872 4.075091 4.485143 38 H 10.301137 9.881252 10.496276 9.526770 8.716195 39 O 4.471782 5.196433 5.355785 2.657551 4.424486 40 H 5.321108 6.075398 6.243872 3.386493 5.180603 41 H 5.071463 4.507976 5.310410 4.200232 2.834565 21 22 23 24 25 21 H 0.000000 22 H 4.282028 0.000000 23 H 2.472643 2.473432 0.000000 24 H 9.741873 8.307956 9.704246 0.000000 25 H 9.310915 8.029365 9.181946 1.751841 0.000000 26 C 9.435475 9.298519 10.118711 2.899107 3.409040 27 C 9.888747 9.343444 10.272793 2.167636 2.211041 28 H 5.684521 6.085773 5.546917 7.425751 6.078089 29 H 8.298982 7.854503 8.406083 3.807834 2.272903 30 H 4.672928 4.291437 4.903140 5.075766 4.736841 31 H 9.983037 10.198215 10.855836 3.902499 4.289858 32 H 9.816370 9.428247 10.441730 2.774289 3.814686 33 H 9.805913 9.530418 10.245804 3.045152 2.437780 34 H 7.680425 8.211386 8.579713 4.077869 3.821465 35 H 7.594994 7.975934 8.568175 4.074207 4.503955 36 H 7.754202 7.713656 7.713654 6.139492 4.526597 37 H 3.620149 4.063517 3.615920 7.002583 6.152717 38 H 10.960117 10.245400 11.284185 2.408307 2.711231 39 O 5.047230 6.159184 6.398455 7.662339 8.136324 40 H 5.839535 7.027603 7.286785 7.555065 8.133524 41 H 6.002412 5.138863 6.359628 6.764766 7.481473 26 27 28 29 30 26 C 0.000000 27 C 1.527803 0.000000 28 H 7.544255 7.156398 0.000000 29 H 3.999005 3.110494 4.275491 0.000000 30 H 5.228398 5.442136 4.272547 4.288600 0.000000 31 H 1.091112 2.187171 8.078071 4.577688 6.026047 32 H 1.094062 2.155973 8.336054 4.843924 5.572694 33 H 2.147317 1.093439 6.607245 2.507006 5.544192 34 H 2.169599 2.800663 5.799186 3.192063 3.923324 35 H 2.201287 3.417525 6.924445 4.576910 3.899667 36 H 6.278865 5.536159 2.472479 2.454775 4.933072 37 H 7.115943 7.108722 2.484368 4.944113 2.448886 38 H 2.187735 1.091094 8.107986 3.925287 6.464688 39 O 6.854632 7.895762 8.098369 8.050702 4.378583 40 H 6.464099 7.636963 8.530220 8.101654 4.807305 41 H 6.940585 7.701867 8.424666 7.994597 4.263189 31 32 33 34 35 31 H 0.000000 32 H 1.761291 0.000000 33 H 2.471134 3.049543 0.000000 34 H 2.463008 3.063197 2.641270 0.000000 35 H 2.649950 2.463940 3.782893 1.767330 0.000000 36 H 6.732734 7.177286 4.797170 4.904953 6.386894 37 H 7.776935 7.680445 6.883797 5.395575 5.907510 38 H 2.593576 2.484171 1.761225 3.822677 4.301876 39 O 7.334231 6.763910 8.269321 5.939917 4.728256 40 H 6.843553 6.328641 8.038460 5.688946 4.338820 41 H 7.707777 6.607084 8.296941 6.548420 5.257503 36 37 38 39 40 36 H 0.000000 37 H 4.285529 0.000000 38 H 6.331339 8.149678 0.000000 39 O 8.967592 5.887404 8.800060 0.000000 40 H 9.189660 6.461795 8.496740 0.959982 0.000000 41 H 9.146640 6.162398 8.482267 2.593491 3.084644 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3859266 0.1868289 0.1398759 Leave Link 202 at Wed Feb 28 23:54:36 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.1454647113 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027619048 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.1427028065 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 184 GePol: Fraction of low-weight points (<1% of avg) = 5.33% GePol: Cavity surface area = 390.185 Ang**2 GePol: Cavity volume = 490.292 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145433478 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.1281594588 Hartrees. Leave Link 301 at Wed Feb 28 23:54:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40800 LenP2D= 87916. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.03D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Wed Feb 28 23:54:38 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 23:54:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 -0.000046 0.000083 Rot= 1.000000 0.000026 0.000000 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18464049808 Leave Link 401 at Wed Feb 28 23:54:46 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 6.84D-15 for 1148 138. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-14 for 1064 995. E= -1403.72178514405 DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72178514405 IErMin= 1 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=8.73D-04 OVMax= 6.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1403.72180847221 Delta-E= -0.000023328162 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72180847221 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.67D-04 DE=-2.33D-05 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.10D+00 E= -1403.72180953227 Delta-E= -0.000001060057 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72180953227 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.381D+00 0.671D+00 Coeff: -0.516D-01 0.381D+00 0.671D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=7.79D-05 DE=-1.06D-06 OVMax= 5.74D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 1.00D+00 1.12D+00 8.16D-01 E= -1403.72180962156 Delta-E= -0.000000089293 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72180962156 IErMin= 4 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.860D-01 0.309D+00 0.774D+00 Coeff: 0.248D-02-0.860D-01 0.309D+00 0.774D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=3.57D-05 DE=-8.93D-08 OVMax= 2.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.12D+00 9.67D-01 8.56D-01 E= -1403.72180964803 Delta-E= -0.000000026468 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72180964803 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.463D-01 0.908D-01 0.287D+00 0.665D+00 Coeff: 0.276D-02-0.463D-01 0.908D-01 0.287D+00 0.665D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=2.32D-06 DE=-2.65D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.12D+00 9.76D-01 8.81D-01 9.76D-01 E= -1403.72180964899 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72180964899 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.809D-02-0.682D-02 0.103D-01 0.306D+00 0.697D+00 Coeff: 0.896D-03-0.809D-02-0.682D-02 0.103D-01 0.306D+00 0.697D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=9.01D-07 DE=-9.65D-10 OVMax= 4.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.12D+00 9.79D-01 8.92D-01 1.05D+00 CP: 8.64D-01 E= -1403.72180964929 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72180964929 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.310D-02-0.147D-01-0.343D-01 0.301D-01 0.268D+00 Coeff-Com: 0.748D+00 Coeff: -0.187D-04 0.310D-02-0.147D-01-0.343D-01 0.301D-01 0.268D+00 Coeff: 0.748D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.22D-07 DE=-2.94D-10 OVMax= 1.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-09 CP: 1.00D+00 1.12D+00 9.79D-01 8.94D-01 1.08D+00 CP: 9.69D-01 9.56D-01 E= -1403.72180964923 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72180964929 IErMin= 8 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-04 0.213D-02-0.558D-02-0.155D-01-0.163D-01 0.464D-01 Coeff-Com: 0.315D+00 0.674D+00 Coeff: -0.939D-04 0.213D-02-0.558D-02-0.155D-01-0.163D-01 0.464D-01 Coeff: 0.315D+00 0.674D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=1.33D-07 DE= 5.82D-11 OVMax= 3.71D-07 Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1403.72180965 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398803848723D+03 PE=-6.857306964478D+03 EE= 2.276653146647D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 00:07:53 2018, MaxMem= 3087007744 cpu: 9372.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:07:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52121871D+02 Leave Link 801 at Thu Mar 1 00:07:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:07:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:07:54 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:07:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:07:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40800 LenP2D= 87916. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Thu Mar 1 00:08:14 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:08:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:12:04 2018, MaxMem= 3087007744 cpu: 2749.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14175452D+00-3.10864663D-01 2.00508440D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000061999 0.000359474 -0.000057902 2 6 0.000124863 0.000127261 -0.000013884 3 6 0.000152445 0.000006983 -0.000117071 4 6 0.000166903 0.000102490 0.000078246 5 6 0.000210071 -0.000191357 -0.000137731 6 6 0.000229291 -0.000082403 0.000065221 7 6 0.000238107 -0.000247595 -0.000046768 8 8 -0.000655001 -0.000402706 -0.000211073 9 14 -0.000824489 0.000074618 -0.000301312 10 1 -0.000038769 -0.000032558 -0.000011754 11 6 0.000117382 0.000054591 0.000108606 12 6 0.000049720 0.000144772 0.000051650 13 6 -0.000167130 0.000001433 -0.000096616 14 6 -0.000020587 -0.000018506 -0.000016141 15 6 -0.000088539 -0.000007832 -0.000138627 16 6 0.000208593 -0.000052049 0.000021230 17 6 0.000137538 -0.000039927 -0.000101193 18 6 0.000291622 -0.000061370 -0.000016354 19 1 -0.000006816 -0.000000930 0.000002152 20 1 -0.000017346 0.000000242 -0.000016521 21 1 0.000027499 -0.000005424 0.000006735 22 1 0.000016468 -0.000003978 -0.000011352 23 1 0.000040189 -0.000007986 -0.000000662 24 1 0.000005421 -0.000015702 -0.000012632 25 1 -0.000009013 0.000039305 -0.000007696 26 6 0.000362909 -0.000196222 0.000449379 27 6 0.000192651 0.000002895 0.000572542 28 1 0.000022903 -0.000034710 -0.000006770 29 1 0.000010480 0.000004574 -0.000015565 30 1 0.000012847 0.000016499 0.000013602 31 1 0.000034270 -0.000017691 0.000067387 32 1 0.000053101 -0.000041743 0.000028156 33 1 -0.000003061 0.000024061 0.000062518 34 1 -0.000016115 0.000018065 0.000014074 35 1 0.000025470 0.000004464 -0.000009844 36 1 0.000018002 -0.000025221 -0.000019575 37 1 0.000022477 -0.000009746 0.000012248 38 1 0.000026220 -0.000014347 0.000066252 39 8 -0.000922548 0.000468313 -0.000241247 40 1 -0.000087577 0.000051338 -0.000009015 41 1 -0.000002449 0.000008626 -0.000002697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922548 RMS 0.000183550 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:12:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 300 Point Number: 73 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014962 -0.100107 -1.233609 2 6 1.914282 -0.355326 0.578659 3 6 2.958932 -0.820890 1.376641 4 6 0.694300 -0.056080 1.184908 5 6 2.787310 -0.972491 2.745528 6 6 0.514971 -0.220681 2.551360 7 6 1.565339 -0.673710 3.335814 8 8 -1.048970 -0.025461 -1.969629 9 14 -2.513719 0.604399 -1.613582 10 1 -0.214375 0.460728 -1.901250 11 6 1.876497 -1.833875 -1.912674 12 6 3.832936 0.003077 -1.627127 13 6 -2.768845 1.050703 0.174390 14 6 -3.375483 0.157941 1.061903 15 6 -2.363956 2.296041 0.661979 16 6 -3.575526 0.500709 2.392377 17 6 -2.552560 2.640600 1.993593 18 6 -3.163819 1.742550 2.858804 19 1 -3.707433 -0.808409 0.700677 20 1 -1.899773 3.014388 -0.006957 21 1 -4.056334 -0.198284 3.065300 22 1 -2.232110 3.609882 2.354079 23 1 -3.322517 2.012173 3.895573 24 1 3.942968 0.752322 -2.412984 25 1 4.409147 0.355053 -0.771703 26 6 3.062848 -1.972310 -2.867512 27 6 4.267263 -1.373807 -2.142692 28 1 1.436274 -0.792030 4.404144 29 1 3.916876 -1.065870 0.932625 30 1 -0.128918 0.313667 0.585470 31 1 3.228835 -3.012204 -3.153156 32 1 2.870324 -1.407531 -3.784535 33 1 4.531940 -2.021145 -1.302152 34 1 1.953337 -2.554787 -1.096392 35 1 0.911961 -1.970172 -2.399165 36 1 3.609855 -1.326910 3.354095 37 1 -0.443327 0.018183 2.996047 38 1 5.143634 -1.301275 -2.788601 39 8 -3.586770 -0.587606 -1.944936 40 1 -3.351295 -1.202003 -2.643959 41 1 -2.737973 1.813755 -2.434025 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.49158 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. Point Number 74 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:12:04 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.015133 -0.098840 -1.233823 2 6 0 1.915398 -0.354161 0.578512 3 6 0 2.960340 -0.820819 1.375520 4 6 0 0.695822 -0.055160 1.185635 5 6 0 2.789272 -0.974241 2.744246 6 6 0 0.517090 -0.221450 2.551986 7 6 0 1.567581 -0.675988 3.335389 8 8 0 -1.053501 -0.028309 -1.971063 9 14 0 -2.516978 0.604726 -1.614762 10 1 0 -0.218510 0.457142 -1.902519 11 6 0 1.877586 -1.833348 -1.911656 12 6 0 3.833290 0.004442 -1.626643 13 6 0 -2.770389 1.050727 0.173475 14 6 0 -3.375657 0.157763 1.061731 15 6 0 -2.364773 2.295965 0.660671 16 6 0 -3.573564 0.500226 2.392590 17 6 0 -2.551265 2.640235 1.992667 18 6 0 -3.161080 1.741965 2.858648 19 1 0 -3.708190 -0.808518 0.700847 20 1 0 -1.901667 3.014442 -0.008867 21 1 0 -4.053289 -0.198917 3.066131 22 1 0 -2.230271 3.609447 2.352858 23 1 0 -3.318075 2.011330 3.895745 24 1 0 3.943421 0.751142 -2.414912 25 1 0 4.408448 0.359690 -0.771852 26 6 0 3.066268 -1.974137 -2.863301 27 6 0 4.269034 -1.373751 -2.137373 28 1 0 1.438846 -0.795845 4.403588 29 1 0 3.918057 -1.065365 0.930817 30 1 0 -0.127609 0.315494 0.586973 31 1 0 3.232894 -3.014761 -3.145903 32 1 0 2.875945 -1.411733 -3.782231 33 1 0 4.531917 -2.018850 -1.294556 34 1 0 1.951663 -2.553270 -1.094259 35 1 0 0.914262 -1.969733 -2.400542 36 1 0 3.611971 -1.329693 3.352000 37 1 0 -0.440905 0.017118 2.997459 38 1 0 5.146823 -1.302863 -2.781553 39 8 0 -3.593238 -0.584240 -1.946573 40 1 0 -3.360267 -1.198249 -2.646695 41 1 0 -2.738264 1.815111 -2.434506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832947 0.000000 3 C 2.867637 1.394595 0.000000 4 C 2.756133 1.394764 2.397985 0.000000 5 C 4.146162 2.416311 1.387881 2.767040 0.000000 6 C 4.073269 2.422288 2.777190 1.387989 2.401347 7 C 4.627214 2.797306 2.408701 2.401423 1.389580 8 O 3.156741 3.926942 5.285699 3.609099 6.155959 9 Si 4.602189 5.037447 6.401170 4.312743 7.046302 10 H 2.396964 3.371542 4.741710 3.261158 5.717346 11 C 1.867323 2.896612 3.605982 3.761879 4.821480 12 C 1.862973 2.944420 3.233586 4.213807 4.599181 13 C 5.118907 4.908601 6.147264 3.776516 6.451293 14 C 5.864813 5.337681 6.418797 4.078925 6.489888 15 C 5.339268 5.034857 6.211456 3.894948 6.449784 16 C 6.689042 5.843763 6.743255 4.471336 6.540901 17 C 6.226135 5.560335 6.537396 4.296513 6.492352 18 C 6.850553 5.946714 6.799950 4.572125 6.541984 19 H 6.083011 5.643240 6.702584 4.494206 6.813219 20 H 5.151152 5.124694 6.345460 4.194787 6.744934 21 H 7.438102 6.468197 7.241265 5.109890 6.893865 22 H 6.681252 6.003755 6.893830 4.832574 6.808758 23 H 7.694699 6.632408 7.334241 5.265591 6.894873 24 H 2.415727 3.780894 4.219584 4.915380 5.561108 25 H 2.480246 2.923758 2.846370 4.217517 4.094392 26 C 2.697558 3.974279 4.394197 5.069060 5.702728 27 C 2.742602 3.735665 3.789305 5.054593 5.116592 28 H 5.709495 3.879871 3.388918 3.384660 2.146833 29 H 3.039894 2.154199 1.083875 3.386480 2.137987 30 H 2.842237 2.149974 3.383555 1.083429 3.850382 31 H 3.693452 4.762967 5.032985 5.827367 6.249351 32 H 2.993170 4.588811 5.192177 5.592219 6.541698 33 H 3.166122 3.622946 3.321813 4.972228 4.521055 34 H 2.459214 2.763251 3.180979 3.607715 4.234270 35 H 2.464425 3.533710 4.445794 4.071115 5.565565 36 H 5.009458 3.394446 2.142440 3.849870 1.082841 37 H 4.893804 3.397252 3.860219 2.140112 3.388355 38 H 3.694945 4.757328 4.721687 6.091531 6.016685 39 O 5.674280 6.064162 7.351303 5.337292 7.930468 40 H 5.665672 6.240760 7.501383 5.696075 8.181031 41 H 5.263044 5.953200 7.344285 5.328816 8.071779 6 7 8 9 10 6 C 0.000000 7 C 1.387031 0.000000 8 O 4.791872 5.953822 0.000000 9 Si 5.220146 6.544298 1.633844 0.000000 10 H 4.565546 5.648875 0.968282 2.321107 0.000000 11 C 4.936929 5.382107 3.442814 5.034336 3.104843 12 C 5.339396 5.497107 4.899023 6.378588 4.086335 13 C 4.252443 5.638903 2.951451 1.860356 3.342780 14 C 4.185468 5.504567 3.824248 2.846176 4.340966 15 C 4.268441 5.608033 3.748028 2.839199 3.815450 16 C 4.156882 5.357585 5.066708 4.145619 5.450339 17 C 4.232834 5.455743 5.007553 4.142224 5.037868 18 C 4.180667 5.332356 5.558945 4.660427 5.742665 19 H 4.650200 5.898486 3.846453 2.962818 4.534013 20 H 4.783237 6.069514 3.718593 2.960445 3.599822 21 H 4.599262 5.647501 5.865250 4.991678 6.310580 22 H 4.718413 5.809819 5.771859 4.985234 5.665019 23 H 4.636754 5.604044 6.611192 5.743342 6.755936 24 H 6.111936 6.383360 5.076788 6.511408 4.203648 25 H 5.150562 5.100253 5.605492 6.980835 4.764100 26 C 6.236630 6.508073 4.642718 6.275509 4.198093 27 C 6.115142 6.142951 5.492472 7.087838 4.852358 28 H 2.146624 1.082584 6.887459 7.336939 6.639563 29 H 3.860953 3.385014 5.849169 7.118908 5.239944 30 H 2.136639 3.377943 2.742084 3.261959 2.495175 31 H 6.902472 7.088743 5.354655 6.964633 5.050971 32 H 6.863183 7.274177 4.542547 6.152043 4.074514 33 H 5.843404 5.659236 5.967982 7.528120 5.391356 34 H 4.559658 4.826333 4.021843 5.496600 3.798094 35 H 5.267046 5.916207 2.797440 4.361043 2.724137 36 H 3.383270 2.146425 7.196891 8.122482 6.743541 37 H 1.083104 2.151420 5.006351 5.091949 4.924720 38 H 7.144965 7.114839 6.381645 7.983366 5.714641 39 O 6.104379 7.385228 2.599985 1.637704 3.532026 40 H 6.558531 7.767997 2.673277 2.242040 3.628327 41 H 6.293649 7.618239 2.539962 1.478507 2.911400 11 12 13 14 15 11 C 0.000000 12 C 2.698792 0.000000 13 C 5.854001 6.924140 0.000000 14 C 6.356266 7.695439 1.397403 0.000000 15 C 6.454898 6.992773 1.397320 2.398884 0.000000 16 C 7.327151 8.441654 2.423348 1.388392 2.772255 17 C 7.407524 7.798035 2.425698 2.776497 1.388349 18 C 7.805564 8.488701 2.800108 2.405130 2.402525 19 H 6.251108 7.934232 2.148112 1.083750 3.382928 20 H 6.434627 6.675855 2.155017 3.388132 1.085798 21 H 7.913596 9.179412 3.402191 2.145699 3.855095 22 H 8.042673 8.099338 3.404187 3.859151 2.146351 23 H 8.689209 9.255614 3.883042 3.386837 3.384598 24 H 3.346719 1.091356 7.201718 8.124534 7.186029 25 H 3.537489 1.089805 7.273711 7.999693 7.188728 26 C 1.529187 2.456098 7.241434 7.838958 7.755537 27 C 2.445649 1.533014 7.795613 8.427402 8.081043 28 H 6.414922 6.537393 6.246707 5.937745 6.167352 29 H 3.582314 2.773494 7.055970 7.396719 7.130601 30 H 3.857652 4.548139 2.774137 3.286350 2.988746 31 H 2.180817 3.432814 7.974075 8.452340 8.603935 32 H 2.161834 2.751113 7.320683 8.062866 7.807146 33 H 2.731427 2.166119 8.056121 8.533432 8.366892 34 H 1.091749 3.219603 6.074020 6.354395 6.725064 35 H 1.088854 3.607910 5.415293 5.909060 6.190257 36 H 5.564876 5.159049 7.516910 7.502320 7.490669 37 H 5.735769 6.296922 3.803910 3.518465 3.788798 38 H 3.424331 2.183628 8.772332 9.462395 9.012466 39 O 5.611721 7.456690 2.800857 3.106091 4.074608 40 H 5.327170 7.364390 3.655025 3.948599 4.913168 41 H 5.906835 6.864145 2.717882 3.921320 3.154495 16 17 18 19 20 16 C 0.000000 17 C 2.405135 0.000000 18 C 1.388982 1.388772 0.000000 19 H 2.143111 3.860204 3.385321 0.000000 20 H 3.857916 2.137322 3.380527 4.287451 0.000000 21 H 1.082864 3.386619 2.146184 2.466834 4.940725 22 H 3.387222 1.082657 2.147026 4.942854 2.457592 23 H 2.146669 2.145979 1.082947 4.279148 4.272989 24 H 8.926371 8.073188 8.903152 8.407595 6.713914 25 H 8.587546 7.828221 8.508171 8.331468 6.888208 26 C 8.822370 8.742398 9.237423 7.743068 7.596979 27 C 9.248712 8.926689 9.480217 8.485934 7.865388 28 H 5.554112 5.791387 5.476006 6.340539 6.719157 29 H 7.791806 7.530679 7.855687 7.634036 7.169171 30 H 3.894738 3.640674 4.049356 3.754589 3.284300 31 H 9.452931 9.583339 9.978176 8.236726 8.517981 32 H 9.131273 8.900702 9.512768 7.988284 7.526943 33 H 9.254167 9.093095 9.517092 8.564222 8.269101 34 H 7.211801 7.535115 7.759811 6.188740 6.857525 35 H 7.015368 7.249964 7.618675 5.686308 6.204157 36 H 7.476696 7.456111 7.453369 7.802884 7.782490 37 H 3.226889 3.513399 3.223929 4.078144 4.489518 38 H 10.298933 9.879360 10.493050 9.527998 8.718264 39 O 4.472671 5.196206 5.356131 2.659388 4.423418 40 H 5.322096 6.075536 6.244465 3.388064 5.180002 41 H 5.072229 4.507290 5.310519 4.201741 2.832316 21 22 23 24 25 21 H 0.000000 22 H 4.282031 0.000000 23 H 2.472649 2.473418 0.000000 24 H 9.741243 8.307588 9.702669 0.000000 25 H 9.308229 8.024794 9.176793 1.751894 0.000000 26 C 9.433856 9.297206 10.115754 2.897860 3.409157 27 C 9.885228 9.339989 10.267497 2.167538 2.211086 28 H 5.684071 6.088884 5.546750 7.426844 6.077744 29 H 8.297750 7.853535 8.403479 3.807130 2.273839 30 H 4.671382 4.288318 4.899276 5.076848 4.735416 31 H 9.980321 10.196210 10.851802 3.901439 4.290101 32 H 9.817599 9.430006 10.441961 2.772561 3.814301 33 H 9.799668 9.524103 10.237380 3.045387 2.438425 34 H 7.675367 8.206721 8.573555 4.078035 3.824274 35 H 7.595845 7.975598 8.567659 4.071753 4.504240 36 H 7.753488 7.715256 7.712563 6.139789 4.527090 37 H 3.619489 4.064747 3.614126 7.003918 6.151527 38 H 10.957014 10.242777 11.279392 2.408638 2.710752 39 O 5.048496 6.158718 6.398857 7.668365 8.142355 40 H 5.840832 7.027544 7.287435 7.562917 8.142183 41 H 6.003550 5.137758 6.359777 6.765894 7.480519 26 27 28 29 30 26 C 0.000000 27 C 1.527770 0.000000 28 H 7.539533 7.150392 0.000000 29 H 3.993337 3.103558 4.275427 0.000000 30 H 5.229497 5.441146 4.272635 4.288637 0.000000 31 H 1.091113 2.187152 8.070751 4.570475 6.026437 32 H 1.094053 2.155852 8.333799 4.839296 5.576252 33 H 2.147345 1.093435 6.597854 2.497647 5.540802 34 H 2.169620 2.801707 5.794639 3.190846 3.921698 35 H 2.201203 3.417447 6.924550 4.575874 3.902948 36 H 6.272406 5.528733 2.472510 2.454728 4.933201 37 H 7.114342 7.105247 2.484265 4.944020 2.449006 38 H 2.187693 1.091104 8.101384 3.917647 6.464184 39 O 6.864490 7.904116 8.105010 8.057940 4.386224 40 H 6.476826 7.648297 8.538145 8.111119 4.816442 41 H 6.945131 7.704502 8.427626 7.995571 4.265408 31 32 33 34 35 31 H 0.000000 32 H 1.761257 0.000000 33 H 2.471192 3.049486 0.000000 34 H 2.462473 3.063103 2.642619 0.000000 35 H 2.650227 2.463458 3.783258 1.767227 0.000000 36 H 6.723534 7.172567 4.786619 4.901325 6.385846 37 H 7.773673 7.681621 6.877173 5.391978 5.909524 38 H 2.593544 2.483968 1.761223 3.823549 4.301680 39 O 7.344515 6.775301 8.276556 5.945540 4.737429 40 H 6.857018 6.342346 8.049114 5.697608 4.350561 41 H 7.712878 6.614244 8.297848 6.547857 5.259957 36 37 38 39 40 36 H 0.000000 37 H 4.285488 0.000000 38 H 6.322734 8.146289 0.000000 39 O 8.974721 5.894259 8.809215 0.000000 40 H 9.198572 6.469642 8.508802 0.959924 0.000000 41 H 9.148712 6.165784 8.486271 2.593443 3.084194 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3857632 0.1867510 0.1398177 Leave Link 202 at Thu Mar 1 00:12:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.9106914813 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027610457 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.9079304356 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 187 GePol: Fraction of low-weight points (<1% of avg) = 5.42% GePol: Cavity surface area = 390.254 Ang**2 GePol: Cavity volume = 490.384 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145436647 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.8933867709 Hartrees. Leave Link 301 at Thu Mar 1 00:12:05 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40795 LenP2D= 87906. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.03D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 00:12:07 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:12:08 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000091 -0.000045 0.000086 Rot= 1.000000 0.000026 0.000000 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18469251890 Leave Link 401 at Thu Mar 1 00:12:15 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1812. Iteration 1 A*A^-1 deviation from orthogonality is 1.09D-14 for 1937 1766. Iteration 1 A^-1*A deviation from unit magnitude is 1.61D-14 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 1049 993. E= -1403.72184840061 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72184840061 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=8.73D-04 OVMax= 7.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1403.72187177678 Delta-E= -0.000023376172 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72187177678 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.54D-04 DE=-2.34D-05 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.10D+00 E= -1403.72187283842 Delta-E= -0.000001061636 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72187283842 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.364D+00 0.686D+00 Coeff: -0.498D-01 0.364D+00 0.686D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=6.85D-05 DE=-1.06D-06 OVMax= 5.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.75D-07 CP: 1.00D+00 1.12D+00 8.29D-01 E= -1403.72187292017 Delta-E= -0.000000081750 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72187292017 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.848D-01 0.328D+00 0.755D+00 Coeff: 0.233D-02-0.848D-01 0.328D+00 0.755D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.25D-05 DE=-8.18D-08 OVMax= 2.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.12D+00 9.79D-01 8.42D-01 E= -1403.72187294768 Delta-E= -0.000000027510 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72187294768 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.462D-01 0.969D-01 0.283D+00 0.664D+00 Coeff: 0.274D-02-0.462D-01 0.969D-01 0.283D+00 0.664D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=2.31D-06 DE=-2.75D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.12D+00 9.89D-01 8.69D-01 9.71D-01 E= -1403.72187294869 Delta-E= -0.000000001011 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72187294869 IErMin= 6 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-03-0.813D-02-0.666D-02 0.113D-01 0.301D+00 0.702D+00 Coeff: 0.897D-03-0.813D-02-0.666D-02 0.113D-01 0.301D+00 0.702D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.02D-06 DE=-1.01D-09 OVMax= 4.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 9.93D-01 8.80D-01 1.04D+00 CP: 8.74D-01 E= -1403.72187294897 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72187294897 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.303D-02-0.154D-01-0.332D-01 0.284D-01 0.271D+00 Coeff-Com: 0.746D+00 Coeff: -0.118D-04 0.303D-02-0.154D-01-0.332D-01 0.284D-01 0.271D+00 Coeff: 0.746D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=5.29D-07 DE=-2.81D-10 OVMax= 1.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.30D-09 CP: 1.00D+00 1.12D+00 9.93D-01 8.82D-01 1.07D+00 CP: 9.77D-01 9.47D-01 E= -1403.72187294901 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72187294901 IErMin= 8 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.213D-02-0.596D-02-0.154D-01-0.169D-01 0.471D-01 Coeff-Com: 0.317D+00 0.672D+00 Coeff: -0.925D-04 0.213D-02-0.596D-02-0.154D-01-0.169D-01 0.471D-01 Coeff: 0.317D+00 0.672D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=1.43D-07 DE=-3.73D-11 OVMax= 3.79D-07 Error on total polarization charges = 0.00979 SCF Done: E(RM062X) = -1403.72187295 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398803074121D+03 PE=-6.856835442530D+03 EE= 2.276417108689D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 00:25:24 2018, MaxMem= 3087007744 cpu: 9396.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:25:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52540374D+02 Leave Link 801 at Thu Mar 1 00:25:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:25:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:25:25 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:25:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:25:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40795 LenP2D= 87906. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Thu Mar 1 00:25:45 2018, MaxMem= 3087007744 cpu: 235.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:25:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:29:34 2018, MaxMem= 3087007744 cpu: 2744.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14197871D+00-3.11627654D-01 2.00643186D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033308 0.000332428 -0.000059008 2 6 0.000112680 0.000118220 -0.000014001 3 6 0.000143578 0.000008335 -0.000116316 4 6 0.000154282 0.000092204 0.000078607 5 6 0.000205462 -0.000178987 -0.000135781 6 6 0.000221402 -0.000081106 0.000066918 7 6 0.000234251 -0.000234250 -0.000043780 8 8 -0.000629559 -0.000395017 -0.000192303 9 14 -0.000784722 0.000076179 -0.000290815 10 1 -0.000037625 -0.000032298 -0.000010928 11 6 0.000113929 0.000045848 0.000102350 12 6 0.000037455 0.000146414 0.000049397 13 6 -0.000161164 0.000002541 -0.000094371 14 6 -0.000017266 -0.000017651 -0.000016397 15 6 -0.000084688 -0.000006290 -0.000134224 16 6 0.000206820 -0.000052022 0.000019520 17 6 0.000136514 -0.000039394 -0.000098164 18 6 0.000287947 -0.000061216 -0.000015976 19 1 -0.000006309 -0.000000904 0.000002109 20 1 -0.000016848 0.000000285 -0.000015757 21 1 0.000027181 -0.000005359 0.000006240 22 1 0.000016226 -0.000003950 -0.000010958 23 1 0.000039545 -0.000008095 -0.000001078 24 1 0.000003803 -0.000015510 -0.000011460 25 1 -0.000010452 0.000038662 -0.000008597 26 6 0.000354783 -0.000191191 0.000438367 27 6 0.000184675 0.000012950 0.000558188 28 1 0.000022892 -0.000032565 -0.000006762 29 1 0.000009578 0.000004681 -0.000015578 30 1 0.000011625 0.000014686 0.000013647 31 1 0.000033737 -0.000016147 0.000066155 32 1 0.000051891 -0.000041460 0.000028486 33 1 -0.000003440 0.000025387 0.000059621 34 1 -0.000015838 0.000017590 0.000012439 35 1 0.000025549 0.000003356 -0.000009683 36 1 0.000017696 -0.000023287 -0.000019454 37 1 0.000021877 -0.000009645 0.000012408 38 1 0.000024270 -0.000012355 0.000065128 39 8 -0.000891778 0.000501082 -0.000202805 40 1 -0.000072421 0.000009793 -0.000053157 41 1 -0.000000847 0.000008060 -0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891778 RMS 0.000177595 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:29:34 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 300 Point Number: 74 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.015133 -0.098840 -1.233823 2 6 1.915398 -0.354161 0.578512 3 6 2.960340 -0.820819 1.375520 4 6 0.695822 -0.055160 1.185635 5 6 2.789272 -0.974241 2.744246 6 6 0.517090 -0.221450 2.551986 7 6 1.567581 -0.675988 3.335389 8 8 -1.053501 -0.028309 -1.971063 9 14 -2.516978 0.604726 -1.614762 10 1 -0.218510 0.457142 -1.902519 11 6 1.877586 -1.833348 -1.911656 12 6 3.833290 0.004442 -1.626643 13 6 -2.770389 1.050727 0.173475 14 6 -3.375657 0.157763 1.061731 15 6 -2.364773 2.295965 0.660671 16 6 -3.573564 0.500226 2.392590 17 6 -2.551265 2.640235 1.992667 18 6 -3.161080 1.741965 2.858648 19 1 -3.708190 -0.808518 0.700847 20 1 -1.901667 3.014442 -0.008867 21 1 -4.053289 -0.198917 3.066131 22 1 -2.230271 3.609447 2.352858 23 1 -3.318075 2.011330 3.895745 24 1 3.943421 0.751142 -2.414912 25 1 4.408448 0.359690 -0.771852 26 6 3.066268 -1.974137 -2.863301 27 6 4.269034 -1.373751 -2.137373 28 1 1.438846 -0.795845 4.403588 29 1 3.918057 -1.065365 0.930817 30 1 -0.127609 0.315494 0.586973 31 1 3.232894 -3.014761 -3.145903 32 1 2.875945 -1.411733 -3.782231 33 1 4.531917 -2.018850 -1.294556 34 1 1.951663 -2.553270 -1.094259 35 1 0.914262 -1.969733 -2.400542 36 1 3.611971 -1.329693 3.352000 37 1 -0.440905 0.017118 2.997459 38 1 5.146823 -1.302863 -2.781553 39 8 -3.593238 -0.584240 -1.946573 40 1 -3.360267 -1.198249 -2.646695 41 1 -2.738264 1.815111 -2.434506 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.60803 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. Point Number 75 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:29:34 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.015207 -0.097632 -1.234046 2 6 0 1.916436 -0.353045 0.578359 3 6 0 2.961712 -0.820730 1.374372 4 6 0 0.697275 -0.054313 1.186388 5 6 0 2.791255 -0.975925 2.742945 6 6 0 0.519203 -0.222235 2.552651 7 6 0 1.569861 -0.678210 3.334978 8 8 0 -1.057983 -0.031191 -1.972416 9 14 0 -2.520169 0.605059 -1.615949 10 1 0 -0.222597 0.453528 -1.903750 11 6 0 1.878681 -1.832882 -1.910661 12 6 0 3.833535 0.005864 -1.626158 13 6 0 -2.771930 1.050757 0.172544 14 6 0 -3.375806 0.157581 1.061548 15 6 0 -2.365583 2.295893 0.659353 16 6 0 -3.571553 0.499728 2.392792 17 6 0 -2.549937 2.639862 1.991734 18 6 0 -3.158288 1.741362 2.858486 19 1 0 -3.708912 -0.808636 0.701014 20 1 0 -1.903563 3.014505 -0.010783 21 1 0 -4.050178 -0.199573 3.066950 22 1 0 -2.228394 3.609000 2.351633 23 1 0 -3.313558 2.010457 3.895912 24 1 0 3.943718 0.750005 -2.416838 25 1 0 4.407616 0.364432 -0.772024 26 6 0 3.069724 -1.975970 -2.859052 27 6 0 4.270784 -1.373593 -2.132020 28 1 0 1.441503 -0.799549 4.403054 29 1 0 3.919193 -1.064822 0.928954 30 1 0 -0.126406 0.317179 0.588515 31 1 0 3.237057 -3.017312 -3.138569 32 1 0 2.881595 -1.415993 -3.779897 33 1 0 4.531908 -2.016414 -1.286933 34 1 0 1.949982 -2.551807 -1.092160 35 1 0 0.916602 -1.969399 -2.401978 36 1 0 3.614144 -1.332355 3.349866 37 1 0 -0.438477 0.016026 2.998939 38 1 0 5.149981 -1.304286 -2.774458 39 8 0 -3.599634 -0.580821 -1.948230 40 1 0 -3.369740 -1.194115 -2.650185 41 1 0 -2.738373 1.816485 -2.435002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832977 0.000000 3 C 2.867506 1.394622 0.000000 4 C 2.756325 1.394738 2.398002 0.000000 5 C 4.146095 2.416345 1.387851 2.767127 0.000000 6 C 4.073405 2.422230 2.777119 1.388014 2.401350 7 C 4.627244 2.797284 2.408638 2.401477 1.389584 8 O 3.161345 3.931566 5.289831 3.613794 6.159853 9 Si 4.605352 5.041470 6.405148 4.317385 7.050581 10 H 2.400010 3.374446 4.744433 3.263897 5.720002 11 C 1.867496 2.895956 3.604005 3.761747 4.819047 12 C 1.863003 2.943464 3.232107 4.213095 4.597751 13 C 5.119959 4.910817 6.149919 3.779476 6.454721 14 C 5.864974 5.338730 6.420210 4.080499 6.491886 15 C 5.339030 5.035784 6.213265 3.896451 6.452839 16 C 6.687502 5.842723 6.742725 4.470488 6.541061 17 C 6.224152 5.559101 6.537209 4.295526 6.493578 18 C 6.848049 5.944606 6.798625 4.570090 6.541717 19 H 6.084039 5.645099 6.704534 4.496562 6.815397 20 H 5.151556 5.126390 6.348117 4.197048 6.748916 21 H 7.436253 6.466615 7.239976 5.108416 6.892961 22 H 6.678650 6.001826 6.893094 4.830858 6.809665 23 H 7.691310 6.629113 7.331630 5.262279 6.893226 24 H 2.415913 3.781243 4.219576 4.916254 5.561507 25 H 2.480038 2.923061 2.846448 4.216320 4.094409 26 C 2.698296 3.972373 4.389547 5.068221 5.697368 27 C 2.742638 3.732376 3.783400 5.051960 5.110032 28 H 5.709529 3.879848 3.388863 3.384699 2.146835 29 H 3.039604 2.154201 1.083858 3.386467 2.137921 30 H 2.842587 2.150001 3.383619 1.083470 3.850510 31 H 3.693867 4.760032 5.026671 5.825385 6.241651 32 H 2.995006 4.588659 5.189148 5.593695 6.538294 33 H 3.165171 3.617569 3.313264 4.967049 4.511364 34 H 2.459139 2.761578 3.178680 3.605348 4.230742 35 H 2.464653 3.534781 4.445530 4.073332 5.565209 36 H 5.009330 3.394482 2.142429 3.849955 1.082839 37 H 4.894042 3.397210 3.860138 2.140145 3.388313 38 H 3.695361 4.754162 4.715415 6.089116 6.009421 39 O 5.680667 6.071455 7.358567 5.344761 7.937676 40 H 5.674978 6.250963 7.511575 5.706053 8.190929 41 H 5.263331 5.954363 7.345556 5.330855 8.073752 6 7 8 9 10 6 C 0.000000 7 C 1.387022 0.000000 8 O 4.795857 5.957569 0.000000 9 Si 5.224886 6.548802 1.633974 0.000000 10 H 4.567980 5.651373 0.968265 2.320480 0.000000 11 C 4.935942 5.380090 3.445853 5.037886 3.105332 12 C 5.338471 5.495913 4.903899 6.381904 4.090192 13 C 4.256404 5.642824 2.951115 1.860306 3.341673 14 C 4.187929 5.506964 3.822679 2.846286 4.338583 15 C 4.271714 5.611771 3.748512 2.838982 3.815258 16 C 4.157050 5.358114 5.065071 4.145662 5.447744 17 C 4.233892 5.457713 5.007488 4.142064 5.037000 18 C 4.180094 5.332613 5.557952 4.660360 5.740705 19 H 4.652890 5.900866 3.844356 2.963100 4.531252 20 H 4.787220 6.074120 3.720117 2.960100 3.601052 21 H 4.598289 5.646748 5.863172 4.991783 6.307517 22 H 4.718905 5.811530 5.772196 4.985028 5.664672 23 H 4.634579 5.602799 6.610084 5.743276 6.753825 24 H 6.112968 6.384230 5.081810 6.514927 4.208246 25 H 5.149505 5.099747 5.609834 6.983146 4.767349 26 C 6.234362 6.503828 4.648253 6.281236 4.201719 27 C 6.111148 6.137314 5.497570 7.092139 4.856022 28 H 2.146606 1.082582 6.890893 7.341401 6.641928 29 H 3.860865 3.384935 5.853087 7.122530 5.242521 30 H 2.136729 3.378044 2.747283 3.266901 2.497845 31 H 6.898491 7.082214 5.359497 6.970337 5.053782 32 H 6.863463 7.272305 4.550269 6.160064 4.080569 33 H 5.836376 5.650361 5.971423 7.530749 5.393181 34 H 4.556170 4.822283 4.021966 5.497491 3.796158 35 H 5.268668 5.916636 2.800029 4.365441 2.723340 36 H 3.383279 2.146444 7.200589 8.126665 6.746143 37 H 1.083094 2.151349 5.010029 5.096823 4.926904 38 H 7.140941 7.108759 6.387712 7.988676 5.719497 39 O 6.111574 7.392256 2.600513 1.637671 3.532171 40 H 6.567947 7.777402 2.675067 2.242418 3.629931 41 H 6.296416 7.620830 2.540000 1.478517 2.910156 11 12 13 14 15 11 C 0.000000 12 C 2.698774 0.000000 13 C 5.855194 6.925266 0.000000 14 C 6.356541 7.695544 1.397410 0.000000 15 C 6.454884 6.992629 1.397307 2.398894 0.000000 16 C 7.325696 8.439857 2.423331 1.388378 2.772253 17 C 7.405862 7.795884 2.425694 2.776513 1.388360 18 C 7.803271 8.485846 2.800088 2.405132 2.402514 19 H 6.252289 7.935216 2.148152 1.083753 3.382953 20 H 6.435221 6.676500 2.154989 3.388127 1.085793 21 H 7.911743 9.177167 3.402179 2.145687 3.855093 22 H 8.040479 8.096444 3.404184 3.859167 2.146365 23 H 8.686017 9.251627 3.883021 3.386834 3.384590 24 H 3.345429 1.091357 7.203838 8.125612 7.187489 25 H 3.538389 1.089810 7.273867 7.999152 7.187183 26 C 1.529216 2.455830 7.244071 7.840153 7.756967 27 C 2.445834 1.532966 7.796686 8.426964 8.080734 28 H 6.412636 6.536200 6.250909 5.940389 6.171787 29 H 3.580087 2.771697 7.058255 7.397896 7.132005 30 H 3.858629 4.547838 2.776683 3.287527 2.989021 31 H 2.180784 3.432603 7.976251 8.452863 8.604878 32 H 2.161869 2.750720 7.325913 8.066648 7.811397 33 H 2.731728 2.166196 8.055040 8.530743 8.364174 34 H 1.091734 3.220964 6.072429 6.351635 6.722506 35 H 1.088865 3.607224 5.418005 5.911415 6.191704 36 H 5.561969 5.157497 7.520408 7.504380 7.494009 37 H 5.735143 6.296167 3.808436 3.521566 3.792782 38 H 3.424465 2.183602 8.774265 9.462613 9.013104 39 O 5.619698 7.463239 2.800861 3.107105 4.074047 40 H 5.338618 7.373992 3.655766 3.950200 4.913403 41 H 5.908468 6.864587 2.717860 3.922262 3.153384 16 17 18 19 20 16 C 0.000000 17 C 2.405144 0.000000 18 C 1.388998 1.388759 0.000000 19 H 2.143081 3.860223 3.385316 0.000000 20 H 3.857910 2.137342 3.380522 4.287464 0.000000 21 H 1.082863 3.386621 2.146195 2.466794 4.940717 22 H 3.387233 1.082657 2.147016 4.942872 2.457631 23 H 2.146680 2.145963 1.082947 4.279131 4.272992 24 H 8.926056 8.073080 8.902265 8.409108 6.716231 25 H 8.584958 7.824544 8.504084 8.332104 6.887188 26 C 8.821423 8.741660 9.235633 7.745104 7.599412 27 C 9.245837 8.923867 9.476244 8.486507 7.866232 28 H 5.555177 5.794445 5.477225 6.342866 6.724465 29 H 7.791143 7.530194 7.854202 7.635809 7.171367 30 H 3.893299 3.638322 4.046403 3.756922 3.285272 31 H 9.451068 9.581906 9.975474 8.238151 8.520084 32 H 9.133192 8.902990 9.514053 7.992636 7.532149 33 H 9.248645 9.087524 9.510231 8.562814 8.267647 34 H 7.207225 7.530810 7.754568 6.186857 6.855874 35 H 7.016405 7.250302 7.618855 5.689579 6.205678 36 H 7.477082 7.457809 7.453524 7.804988 7.786799 37 H 3.227623 3.515286 3.223955 4.081210 4.493972 38 H 10.296606 9.877329 10.489679 9.529143 8.720226 39 O 4.473573 5.195959 5.356477 2.661266 4.422299 40 H 5.323669 6.076090 6.245574 3.390305 5.179633 41 H 5.073030 4.506601 5.310648 4.203309 2.830017 21 22 23 24 25 21 H 0.000000 22 H 4.282033 0.000000 23 H 2.472654 2.473402 0.000000 24 H 9.740431 8.307053 9.700908 0.000000 25 H 9.305380 8.020042 9.171453 1.751937 0.000000 26 C 9.432183 9.295869 10.112736 2.896611 3.409271 27 C 9.881600 9.336418 10.262067 2.167432 2.211119 28 H 5.683634 6.091943 5.546525 7.427861 6.077344 29 H 8.296418 7.852481 8.400766 3.806380 2.274786 30 H 4.669653 4.285211 4.895305 5.077932 4.733989 31 H 9.977570 10.194189 10.847716 3.900376 4.290331 32 H 9.818781 9.431766 10.442152 2.770845 3.813917 33 H 9.793335 9.517675 10.228828 3.045608 2.439059 34 H 7.670274 8.202078 8.567378 4.078200 3.827128 35 H 7.596733 7.975359 8.567201 4.069252 4.504520 36 H 7.752746 7.716781 7.711396 6.140009 4.527544 37 H 3.618770 4.065990 3.612258 7.005212 6.150298 38 H 10.953783 10.240001 11.274434 2.408957 2.710253 39 O 5.049789 6.158224 6.399262 7.674168 8.148192 40 H 5.842751 7.027857 7.288609 7.571044 8.151308 41 H 6.004731 5.136639 6.359947 6.766686 7.479245 26 27 28 29 30 26 C 0.000000 27 C 1.527736 0.000000 28 H 7.534802 7.144337 0.000000 29 H 3.987578 3.096534 4.275358 0.000000 30 H 5.230630 5.440156 4.272718 4.288671 0.000000 31 H 1.091111 2.187131 8.063409 4.563143 6.026845 32 H 1.094040 2.155723 8.331540 4.834586 5.579873 33 H 2.147365 1.093425 6.588423 2.488193 5.537405 34 H 2.169636 2.802788 5.790193 3.189643 3.920093 35 H 2.201112 3.417368 6.924776 4.574814 3.906322 36 H 6.265883 5.521227 2.472541 2.454677 4.933329 37 H 7.112776 7.101755 2.484154 4.943921 2.449128 38 H 2.187644 1.091108 8.094705 3.909917 6.463667 39 O 6.874327 7.912379 8.111702 8.065061 4.393722 40 H 6.490117 7.660177 8.547041 8.121299 4.826220 41 H 6.949569 7.706923 8.430539 7.996331 4.267545 31 32 33 34 35 31 H 0.000000 32 H 1.761214 0.000000 33 H 2.471233 3.049412 0.000000 34 H 2.461920 3.062991 2.644036 0.000000 35 H 2.650510 2.462949 3.783646 1.767115 0.000000 36 H 6.714243 7.167785 4.775995 4.897764 6.384847 37 H 7.770437 7.682850 6.870534 5.388469 5.911688 38 H 2.593513 2.483740 1.761213 3.824452 4.301467 39 O 7.354845 6.786667 8.283733 5.951124 4.746622 40 H 6.871123 6.356467 8.060439 5.707031 4.362957 41 H 7.717924 6.621306 8.298564 6.547203 5.262399 36 37 38 39 40 36 H 0.000000 37 H 4.285442 0.000000 38 H 6.314026 8.142862 0.000000 39 O 8.981827 5.901155 8.818267 0.000000 40 H 9.208385 6.478376 8.521340 0.960063 0.000000 41 H 9.150647 6.169189 8.490027 2.593414 3.083608 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3856029 0.1866770 0.1397616 Leave Link 202 at Thu Mar 1 00:29:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.6840592084 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027601893 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.6812990191 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 186 GePol: Fraction of low-weight points (<1% of avg) = 5.39% GePol: Cavity surface area = 390.321 Ang**2 GePol: Cavity volume = 490.474 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145439643 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.6667550548 Hartrees. Leave Link 301 at Thu Mar 1 00:29:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87902. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.03D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 00:29:38 2018, MaxMem= 3087007744 cpu: 30.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:29:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000090 -0.000041 0.000082 Rot= 1.000000 0.000026 0.000001 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18474637945 Leave Link 401 at Thu Mar 1 00:29:45 2018, MaxMem= 3087007744 cpu: 85.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2883. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1868 360. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-14 for 1061 994. E= -1403.72190852302 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72190852302 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.74D-04 OVMax= 7.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72193286023 Delta-E= -0.000024337202 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72193286023 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.84D-04 DE=-2.43D-05 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 E= -1403.72193395114 Delta-E= -0.000001090913 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72193395114 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.407D+00 0.648D+00 Coeff: -0.544D-01 0.407D+00 0.648D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=8.97D-05 DE=-1.09D-06 OVMax= 5.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 1.00D+00 1.12D+00 7.93D-01 E= -1403.72193405710 Delta-E= -0.000000105963 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72193405710 IErMin= 4 ErrMin= 5.58D-06 ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.856D-01 0.280D+00 0.803D+00 Coeff: 0.256D-02-0.856D-01 0.280D+00 0.803D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=3.71D-05 DE=-1.06D-07 OVMax= 3.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.12D+00 9.42D-01 8.85D-01 E= -1403.72193408277 Delta-E= -0.000000025667 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72193408277 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.455D-01 0.800D-01 0.292D+00 0.671D+00 Coeff: 0.274D-02-0.455D-01 0.800D-01 0.292D+00 0.671D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=2.22D-06 DE=-2.57D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 1.12D+00 9.51D-01 9.09D-01 9.83D-01 E= -1403.72193408401 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72193408401 IErMin= 6 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 9.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-03-0.792D-02-0.696D-02 0.838D-02 0.313D+00 0.693D+00 Coeff: 0.886D-03-0.792D-02-0.696D-02 0.838D-02 0.313D+00 0.693D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=9.52D-07 DE=-1.24D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.12D+00 9.54D-01 9.19D-01 1.05D+00 CP: 8.63D-01 E= -1403.72193408420 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72193408420 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.312D-02-0.135D-01-0.360D-01 0.312D-01 0.266D+00 Coeff-Com: 0.749D+00 Coeff: -0.250D-04 0.312D-02-0.135D-01-0.360D-01 0.312D-01 0.266D+00 Coeff: 0.749D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=5.51D-07 DE=-1.87D-10 OVMax= 1.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.12D+00 9.54D-01 9.21D-01 1.09D+00 CP: 9.68D-01 9.58D-01 E= -1403.72193408424 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72193408424 IErMin= 8 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-04 0.212D-02-0.503D-02-0.161D-01-0.166D-01 0.457D-01 Coeff-Com: 0.315D+00 0.675D+00 Coeff: -0.959D-04 0.212D-02-0.503D-02-0.161D-01-0.166D-01 0.457D-01 Coeff: 0.315D+00 0.675D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=1.32D-07 DE=-3.73D-11 OVMax= 3.84D-07 Error on total polarization charges = 0.00979 SCF Done: E(RM062X) = -1403.72193408 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398802097719D+03 PE=-6.856380808635D+03 EE= 2.276190021777D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 9358.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52948909D+02 Leave Link 801 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 00:42:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 00:42:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87902. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Thu Mar 1 00:43:11 2018, MaxMem= 3087007744 cpu: 234.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 00:43:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 00:47:00 2018, MaxMem= 3087007744 cpu: 2745.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14175284D+00-3.12239696D-01 2.00169920D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005985 0.000306126 -0.000059012 2 6 0.000100557 0.000109443 -0.000014661 3 6 0.000135723 0.000009766 -0.000115913 4 6 0.000142592 0.000081254 0.000077521 5 6 0.000200470 -0.000166167 -0.000132546 6 6 0.000212602 -0.000080061 0.000068657 7 6 0.000230860 -0.000220795 -0.000041000 8 8 -0.000598992 -0.000386122 -0.000175459 9 14 -0.000741090 0.000076013 -0.000285393 10 1 -0.000035017 -0.000031233 -0.000010343 11 6 0.000110110 0.000039340 0.000096847 12 6 0.000023928 0.000147098 0.000048724 13 6 -0.000154889 0.000003065 -0.000092139 14 6 -0.000014096 -0.000017872 -0.000017240 15 6 -0.000081264 -0.000006468 -0.000131089 16 6 0.000204715 -0.000051667 0.000018206 17 6 0.000135198 -0.000038934 -0.000095520 18 6 0.000283624 -0.000061285 -0.000016028 19 1 -0.000005892 -0.000001019 0.000001816 20 1 -0.000016197 0.000000523 -0.000015751 21 1 0.000026803 -0.000005574 0.000006287 22 1 0.000016067 -0.000003879 -0.000010667 23 1 0.000038936 -0.000008010 -0.000000514 24 1 0.000002703 -0.000013024 -0.000012757 25 1 -0.000010817 0.000038743 -0.000007126 26 6 0.000347283 -0.000184765 0.000427175 27 6 0.000175048 0.000021903 0.000540596 28 1 0.000022840 -0.000031027 -0.000005212 29 1 0.000009204 0.000004636 -0.000015535 30 1 0.000010029 0.000013530 0.000013035 31 1 0.000034014 -0.000016988 0.000064533 32 1 0.000050264 -0.000039474 0.000025961 33 1 -0.000002616 0.000024164 0.000060506 34 1 -0.000015427 0.000015575 0.000013453 35 1 0.000024460 0.000002715 -0.000010088 36 1 0.000018083 -0.000021934 -0.000018611 37 1 0.000021211 -0.000009632 0.000012524 38 1 0.000025203 -0.000011014 0.000062079 39 8 -0.000836866 0.000396596 -0.000309910 40 1 -0.000095621 0.000108393 0.000056928 41 1 0.000000272 0.000008066 -0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836866 RMS 0.000169621 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 00:47:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 300 Point Number: 75 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.015207 -0.097632 -1.234046 2 6 1.916436 -0.353045 0.578359 3 6 2.961712 -0.820730 1.374372 4 6 0.697275 -0.054313 1.186388 5 6 2.791255 -0.975925 2.742945 6 6 0.519203 -0.222235 2.552651 7 6 1.569861 -0.678210 3.334978 8 8 -1.057983 -0.031191 -1.972416 9 14 -2.520169 0.605059 -1.615949 10 1 -0.222597 0.453528 -1.903750 11 6 1.878681 -1.832882 -1.910661 12 6 3.833535 0.005864 -1.626158 13 6 -2.771930 1.050757 0.172544 14 6 -3.375806 0.157581 1.061548 15 6 -2.365583 2.295893 0.659353 16 6 -3.571553 0.499728 2.392792 17 6 -2.549937 2.639862 1.991734 18 6 -3.158288 1.741362 2.858486 19 1 -3.708912 -0.808636 0.701014 20 1 -1.903563 3.014505 -0.010783 21 1 -4.050178 -0.199573 3.066950 22 1 -2.228394 3.609000 2.351633 23 1 -3.313558 2.010457 3.895912 24 1 3.943718 0.750005 -2.416838 25 1 4.407616 0.364432 -0.772024 26 6 3.069724 -1.975970 -2.859052 27 6 4.270784 -1.373593 -2.132020 28 1 1.441503 -0.799549 4.403054 29 1 3.919193 -1.064822 0.928954 30 1 -0.126406 0.317179 0.588515 31 1 3.237057 -3.017312 -3.138569 32 1 2.881595 -1.415993 -3.779897 33 1 4.531908 -2.016414 -1.286933 34 1 1.949982 -2.551807 -1.092160 35 1 0.916602 -1.969399 -2.401978 36 1 3.614144 -1.332355 3.349866 37 1 -0.438477 0.016026 2.998939 38 1 5.149981 -1.304286 -2.774458 39 8 -3.599634 -0.580821 -1.948230 40 1 -3.369740 -1.194115 -2.650185 41 1 -2.738373 1.816485 -2.435002 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 8.72449 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. Point Number 76 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 00:47:01 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.015178 -0.096478 -1.234281 2 6 0 1.917399 -0.351976 0.578195 3 6 0 2.963055 -0.820628 1.373191 4 6 0 0.698663 -0.053535 1.187161 5 6 0 2.793266 -0.977552 2.741622 6 6 0 0.521312 -0.223043 2.553352 7 6 0 1.572182 -0.680391 3.334581 8 8 0 -1.062456 -0.034133 -1.973694 9 14 0 -2.523332 0.605435 -1.617126 10 1 0 -0.226622 0.449782 -1.904926 11 6 0 1.879777 -1.832470 -1.909689 12 6 0 3.833668 0.007357 -1.625681 13 6 0 -2.773456 1.050809 0.171616 14 6 0 -3.375927 0.157404 1.061355 15 6 0 -2.366383 2.295839 0.658036 16 6 0 -3.569488 0.499212 2.392994 17 6 0 -2.548574 2.639486 1.990808 18 6 0 -3.155433 1.740737 2.858329 19 1 0 -3.709616 -0.808741 0.701155 20 1 0 -1.905475 3.014594 -0.012708 21 1 0 -4.046988 -0.200258 3.067774 22 1 0 -2.226478 3.608547 2.350421 23 1 0 -3.308943 2.009543 3.896095 24 1 0 3.943868 0.748921 -2.418794 25 1 0 4.406632 0.369310 -0.772205 26 6 0 3.073229 -1.977818 -2.854773 27 6 0 4.272519 -1.373352 -2.126622 28 1 0 1.444247 -0.803196 4.402544 29 1 0 3.920294 -1.064249 0.927034 30 1 0 -0.125295 0.318761 0.590094 31 1 0 3.241349 -3.019883 -3.131132 32 1 0 2.887304 -1.420325 -3.777569 33 1 0 4.531880 -2.013847 -1.279215 34 1 0 1.948276 -2.550391 -1.090072 35 1 0 0.918974 -1.969150 -2.403488 36 1 0 3.616377 -1.334928 3.347689 37 1 0 -0.436042 0.014894 3.000486 38 1 0 5.153161 -1.305610 -2.767275 39 8 0 -3.606036 -0.577316 -1.950131 40 1 0 -3.377533 -1.190795 -2.651884 41 1 0 -2.738413 1.817919 -2.435453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833005 0.000000 3 C 2.867363 1.394651 0.000000 4 C 2.756526 1.394712 2.398022 0.000000 5 C 4.146024 2.416383 1.387825 2.767222 0.000000 6 C 4.073551 2.422174 2.777049 1.388044 2.401355 7 C 4.627278 2.797266 2.408578 2.401541 1.389587 8 O 3.165825 3.936076 5.293859 3.618414 6.163670 9 Si 4.608397 5.045409 6.409063 4.321981 7.054839 10 H 2.402880 3.377207 4.747002 3.266570 5.722535 11 C 1.867667 2.895314 3.602029 3.761664 4.816642 12 C 1.863030 2.942495 3.230597 4.212367 4.596283 13 C 5.120921 4.912965 6.152529 3.782396 6.458140 14 C 5.865016 5.339682 6.421564 4.081986 6.493871 15 C 5.338738 5.036674 6.215040 3.897954 6.455881 16 C 6.685841 5.841570 6.742114 4.469528 6.541178 17 C 6.222100 5.557808 6.536964 4.294504 6.494763 18 C 6.845439 5.942397 6.797214 4.567962 6.541386 19 H 6.084941 5.646862 6.706438 4.498829 6.817586 20 H 5.151944 5.128091 6.350766 4.199362 6.752905 21 H 7.434266 6.464900 7.238590 5.106804 6.891998 22 H 6.675997 5.999853 6.892301 4.829127 6.810519 23 H 7.687805 6.625698 7.328906 5.258852 6.891480 24 H 2.416116 3.781600 4.219553 4.917133 5.561878 25 H 2.479823 2.922347 2.846504 4.215085 4.094382 26 C 2.699056 3.970462 4.384849 5.067411 5.691972 27 C 2.742675 3.729053 3.777418 5.049308 5.103395 28 H 5.709571 3.879835 3.388815 3.384756 2.146838 29 H 3.039297 2.154208 1.083842 3.386460 2.137858 30 H 2.842955 2.150030 3.383690 1.083513 3.850649 31 H 3.694298 4.757067 5.020269 5.823412 6.233870 32 H 2.996914 4.588548 5.186107 5.595249 6.534887 33 H 3.164192 3.612105 3.304579 4.961792 4.501535 34 H 2.459057 2.759910 3.176401 3.603000 4.227258 35 H 2.464875 3.535892 4.445297 4.075644 5.564925 36 H 5.009195 3.394528 2.142423 3.850052 1.082841 37 H 4.894296 3.397171 3.860058 2.140184 3.388272 38 H 3.695809 4.750973 4.709058 6.086690 6.002056 39 O 5.686976 6.078778 7.365910 5.352325 7.945049 40 H 5.682294 6.258860 7.519396 5.713755 8.198423 41 H 5.263493 5.955426 7.346729 5.332838 8.075657 6 7 8 9 10 6 C 0.000000 7 C 1.387016 0.000000 8 O 4.799807 5.961271 0.000000 9 Si 5.229639 6.553319 1.634119 0.000000 10 H 4.570376 5.653797 0.968257 2.319899 0.000000 11 C 4.935019 5.378129 3.448891 5.041462 3.105739 12 C 5.337519 5.494681 4.908652 6.385077 4.093858 13 C 4.260383 5.646766 2.950758 1.860247 3.340602 14 C 4.190377 5.509377 3.821041 2.846386 4.336177 15 C 4.275017 5.615526 3.748999 2.838743 3.815138 16 C 4.157164 5.358621 5.063361 4.145696 5.445118 17 C 4.234941 5.459664 5.007400 4.141883 5.036170 18 C 4.179461 5.332824 5.556902 4.660275 5.738736 19 H 4.655580 5.903287 3.842173 2.963376 4.528442 20 H 4.791268 6.078763 3.721677 2.959722 3.602402 21 H 4.597229 5.645953 5.861009 4.991890 6.304403 22 H 4.719386 5.813207 5.772524 4.984800 5.664379 23 H 4.632305 5.601466 6.608913 5.743197 6.751695 24 H 6.113988 6.385073 5.086705 6.518277 4.212663 25 H 5.148390 5.099183 5.614024 6.985274 4.770385 26 C 6.232121 6.499582 4.653826 6.287007 4.205290 27 C 6.107120 6.131619 5.502622 7.096391 4.859551 28 H 2.146601 1.082586 6.894303 7.345907 6.644240 29 H 3.860780 3.384858 5.856890 7.126072 5.244921 30 H 2.136828 3.378157 2.752419 3.271786 2.500511 31 H 6.894511 7.075648 5.364430 6.976152 5.056578 32 H 6.863816 7.270470 4.558081 6.168160 4.086640 33 H 5.829255 5.641369 5.974794 7.533315 5.394842 34 H 4.552727 4.818289 4.022045 5.498391 3.794101 35 H 5.270416 5.917180 2.802691 4.369934 2.722533 36 H 3.383295 2.146468 7.204211 8.130831 6.748613 37 H 1.083083 2.151279 5.013708 5.101751 4.929102 38 H 7.136880 7.102603 6.393771 7.993964 5.724256 39 O 6.118976 7.399511 2.601039 1.637694 3.532338 40 H 6.575106 7.784469 2.675330 2.242058 3.630107 41 H 6.299167 7.623390 2.540108 1.478524 2.909013 11 12 13 14 15 11 C 0.000000 12 C 2.698761 0.000000 13 C 5.856424 6.926265 0.000000 14 C 6.356817 7.695514 1.397419 0.000000 15 C 6.454922 6.992363 1.397288 2.398907 0.000000 16 C 7.324227 8.437914 2.423313 1.388366 2.772258 17 C 7.404226 7.793594 2.425681 2.776532 1.388369 18 C 7.800970 8.482834 2.800059 2.405135 2.402505 19 H 6.253466 7.936077 2.148193 1.083756 3.382980 20 H 6.435892 6.677044 2.154952 3.388123 1.085790 21 H 7.909854 9.174768 3.402174 2.145685 3.855098 22 H 8.038316 8.093412 3.404174 3.859186 2.146379 23 H 8.682799 9.247467 3.882996 3.386835 3.384584 24 H 3.344135 1.091371 7.205817 8.126545 7.188818 25 H 3.539308 1.089826 7.273851 7.998442 7.185460 26 C 1.529260 2.455576 7.246746 7.841354 7.758437 27 C 2.446030 1.532935 7.797706 8.426454 8.080365 28 H 6.410411 6.534969 6.255166 5.943094 6.176266 29 H 3.577830 2.769873 7.060483 7.399008 7.133362 30 H 3.859666 4.547529 2.779168 3.288576 2.989302 31 H 2.180769 3.432405 7.978506 8.453428 8.605891 32 H 2.161933 2.750364 7.331219 8.070470 7.815734 33 H 2.732041 2.166288 8.053879 8.527955 8.361362 34 H 1.091729 3.222368 6.070853 6.348852 6.719979 35 H 1.088880 3.606522 5.420826 5.913843 6.193273 36 H 5.559077 5.155904 7.523905 7.506443 7.497341 37 H 5.734596 6.295387 3.813021 3.524693 3.796841 38 H 3.424628 2.183616 8.776163 9.462777 9.013696 39 O 5.627716 7.469692 2.801034 3.108346 4.073610 40 H 5.348076 7.381740 3.655386 3.950416 4.912699 41 H 5.910114 6.864846 2.717810 3.923187 3.152219 16 17 18 19 20 16 C 0.000000 17 C 2.405159 0.000000 18 C 1.389015 1.388748 0.000000 19 H 2.143057 3.860245 3.385315 0.000000 20 H 3.857912 2.137372 3.380526 4.287472 0.000000 21 H 1.082864 3.386628 2.146206 2.466770 4.940721 22 H 3.387249 1.082657 2.147008 4.942895 2.457682 23 H 2.146694 2.145951 1.082950 4.279124 4.273007 24 H 8.925591 8.072833 8.901225 8.410483 6.718433 25 H 8.582182 7.820667 8.499789 8.332592 6.886005 26 C 8.820454 8.740928 9.233818 7.747151 7.601908 27 C 9.242862 8.920953 9.472156 8.487025 7.867040 28 H 5.556266 5.797512 5.478434 6.345283 6.729829 29 H 7.790397 7.529643 7.852627 7.637528 7.173539 30 H 3.891719 3.635938 4.043345 3.759116 3.286324 31 H 9.449207 9.580498 9.972761 8.239630 8.522282 32 H 9.135132 8.905336 9.515363 7.997023 7.537468 33 H 9.242984 9.081816 9.503207 8.561332 8.266124 34 H 7.202607 7.526507 7.749290 6.184948 6.854281 35 H 7.017502 7.250741 7.619105 5.692909 6.207338 36 H 7.477444 7.459471 7.453630 7.807124 7.791114 37 H 3.228327 3.517204 3.223946 4.084310 4.498530 38 H 10.294191 9.875214 10.486199 9.530252 8.722164 39 O 4.474705 5.195868 5.357024 2.663383 4.421237 40 H 5.323886 6.075591 6.245450 3.391035 5.178562 41 H 5.073812 4.505862 5.310742 4.204865 2.827633 21 22 23 24 25 21 H 0.000000 22 H 4.282038 0.000000 23 H 2.472660 2.473389 0.000000 24 H 9.739464 8.306386 9.698982 0.000000 25 H 9.302341 8.015085 9.165887 1.752003 0.000000 26 C 9.430470 9.294536 10.109667 2.895375 3.409408 27 C 9.877859 9.332748 10.256493 2.167353 2.211177 28 H 5.683204 6.094989 5.546242 7.428851 6.076884 29 H 8.294989 7.851360 8.397939 3.805615 2.275747 30 H 4.667757 4.282103 4.891216 5.079029 4.732523 31 H 9.974798 10.192185 10.843587 3.899339 4.290577 32 H 9.819965 9.433588 10.442346 2.769156 3.813577 33 H 9.786849 9.511097 10.220078 3.045863 2.439709 34 H 7.665116 8.197444 8.561145 4.078401 3.830041 35 H 7.597662 7.975225 8.566797 4.066709 4.504801 36 H 7.751967 7.718253 7.710142 6.140195 4.527963 37 H 3.617976 4.067258 3.610304 7.006497 6.149008 38 H 10.950449 10.237129 11.269336 2.409341 2.709791 39 O 5.051335 6.157871 6.399880 7.679818 8.153923 40 H 5.843271 7.027209 7.288545 7.577582 8.158453 41 H 6.005906 5.135466 6.360088 6.767268 7.477736 26 27 28 29 30 26 C 0.000000 27 C 1.527704 0.000000 28 H 7.530070 7.138221 0.000000 29 H 3.981732 3.089404 4.275293 0.000000 30 H 5.231820 5.439169 4.272824 4.288710 0.000000 31 H 1.091118 2.187102 8.056026 4.555676 6.027302 32 H 1.094039 2.155610 8.329317 4.829819 5.583606 33 H 2.147404 1.093435 6.578871 2.478570 5.533955 34 H 2.169683 2.803919 5.785808 3.188447 3.918506 35 H 2.201032 3.417293 6.925130 4.573745 3.909804 36 H 6.259301 5.513626 2.472571 2.454629 4.933470 37 H 7.111254 7.098240 2.484053 4.943826 2.449263 38 H 2.187610 1.091126 8.087940 3.902068 6.463173 39 O 6.884211 7.920634 8.118674 8.072226 4.401279 40 H 6.501761 7.670236 8.553639 8.129142 4.833863 41 H 6.954037 7.709264 8.433450 7.996974 4.269636 31 32 33 34 35 31 H 0.000000 32 H 1.761197 0.000000 33 H 2.471271 3.049372 0.000000 34 H 2.461379 3.062918 2.645500 0.000000 35 H 2.650836 2.462444 3.784056 1.767021 0.000000 36 H 6.704837 7.162970 4.765219 4.894245 6.383905 37 H 7.767228 7.684173 6.863810 5.385010 5.914003 38 H 2.593482 2.483537 1.761225 3.825412 4.301274 39 O 7.365296 6.798063 8.290925 5.956770 4.755886 40 H 6.883665 6.369305 8.069725 5.714193 4.373501 41 H 7.723073 6.628439 8.299186 6.546544 5.264921 36 37 38 39 40 36 H 0.000000 37 H 4.285401 0.000000 38 H 6.305184 8.139409 0.000000 39 O 8.989111 5.908316 8.827325 0.000000 40 H 9.215770 6.485009 8.532247 0.959701 0.000000 41 H 9.152515 6.172621 8.493732 2.593349 3.083452 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3854441 0.1866063 0.1397075 Leave Link 202 at Thu Mar 1 00:47:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.4671896414 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027594037 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.4644302377 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3453 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.36% GePol: Cavity surface area = 390.389 Ang**2 GePol: Cavity volume = 490.565 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145442808 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.4498859569 Hartrees. Leave Link 301 at Thu Mar 1 00:47:02 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87906. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.04D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 00:47:04 2018, MaxMem= 3087007744 cpu: 30.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 00:47:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000102 -0.000045 0.000094 Rot= 1.000000 0.000028 0.000000 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18478932723 Leave Link 401 at Thu Mar 1 00:47:12 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2076 1562. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-14 for 1556 997. E= -1403.72196844685 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72196844685 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=8.65D-04 OVMax= 7.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1403.72199189159 Delta-E= -0.000023444742 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72199189159 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.09D-04 DE=-2.34D-05 OVMax= 1.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.10D+00 E= -1403.72199295327 Delta-E= -0.000001061682 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72199295327 IErMin= 3 ErrMin= 9.35D-06 ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.325D+00 0.720D+00 Coeff: -0.455D-01 0.325D+00 0.720D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=6.48D-05 DE=-1.06D-06 OVMax= 6.20D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 1.00D+00 1.12D+00 8.69D-01 E= -1403.72199302083 Delta-E= -0.000000067554 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72199302083 IErMin= 4 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 9.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.798D-01 0.371D+00 0.707D+00 Coeff: 0.160D-02-0.798D-01 0.371D+00 0.707D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=2.53D-05 DE=-6.76D-08 OVMax= 3.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.12D+00 1.01D+00 8.03D-01 E= -1403.72199305120 Delta-E= -0.000000030376 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72199305120 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.452D-01 0.106D+00 0.266D+00 0.670D+00 Coeff: 0.264D-02-0.452D-01 0.106D+00 0.266D+00 0.670D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=2.54D-06 DE=-3.04D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 1.12D+00 1.03D+00 8.40D-01 9.53D-01 E= -1403.72199305262 Delta-E= -0.000000001422 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72199305262 IErMin= 6 ErrMin= 5.44D-07 ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-03-0.860D-02-0.545D-02 0.162D-01 0.286D+00 0.711D+00 Coeff: 0.925D-03-0.860D-02-0.545D-02 0.162D-01 0.286D+00 0.711D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=9.50D-07 DE=-1.42D-09 OVMax= 4.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.12D+00 1.03D+00 8.52D-01 1.02D+00 CP: 9.17D-01 E= -1403.72199305284 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72199305284 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04 0.265D-02-0.164D-01-0.293D-01 0.231D-01 0.281D+00 Coeff-Com: 0.739D+00 Coeff: 0.204D-04 0.265D-02-0.164D-01-0.293D-01 0.231D-01 0.281D+00 Coeff: 0.739D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=5.36D-07 DE=-2.20D-10 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.70D-09 CP: 1.00D+00 1.12D+00 1.03D+00 8.55D-01 1.05D+00 CP: 1.01D+00 9.10D-01 E= -1403.72199305274 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72199305284 IErMin= 8 ErrMin= 4.68D-08 ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.215D-02-0.686D-02-0.151D-01-0.197D-01 0.512D-01 Coeff-Com: 0.330D+00 0.659D+00 Coeff: -0.894D-04 0.215D-02-0.686D-02-0.151D-01-0.197D-01 0.512D-01 Coeff: 0.330D+00 0.659D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=1.54D-07 DE= 1.04D-10 OVMax= 4.04D-07 Error on total polarization charges = 0.00979 SCF Done: E(RM062X) = -1403.72199305 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398801812029D+03 PE=-6.855944400326D+03 EE= 2.275970709288D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 01:00:22 2018, MaxMem= 3087007744 cpu: 9414.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:00:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53329213D+02 Leave Link 801 at Thu Mar 1 01:00:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:00:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:00:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:00:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:00:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87906. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Thu Mar 1 01:00:43 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:00:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:04:32 2018, MaxMem= 3087007744 cpu: 2739.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14310953D+00-3.13155427D-01 2.01290972D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000016927 0.000280514 -0.000059926 2 6 0.000090554 0.000100515 -0.000013547 3 6 0.000127449 0.000011099 -0.000113063 4 6 0.000130542 0.000071762 0.000079235 5 6 0.000196719 -0.000154691 -0.000131038 6 6 0.000206104 -0.000079747 0.000069206 7 6 0.000225688 -0.000208797 -0.000037716 8 8 -0.000585401 -0.000378923 -0.000159146 9 14 -0.000713122 0.000080398 -0.000268540 10 1 -0.000036546 -0.000032202 -0.000009276 11 6 0.000107756 0.000028244 0.000089998 12 6 0.000017200 0.000148451 0.000044506 13 6 -0.000149560 0.000004899 -0.000089716 14 6 -0.000010500 -0.000015435 -0.000016378 15 6 -0.000077199 -0.000002244 -0.000124782 16 6 0.000203405 -0.000052202 0.000016040 17 6 0.000134008 -0.000038216 -0.000092003 18 6 0.000280494 -0.000060510 -0.000014903 19 1 -0.000005152 -0.000000792 0.000002207 20 1 -0.000015927 0.000000232 -0.000013681 21 1 0.000026448 -0.000005022 0.000004890 22 1 0.000015533 -0.000003868 -0.000010066 23 1 0.000037981 -0.000008366 -0.000002542 24 1 0.000000722 -0.000016410 -0.000007404 25 1 -0.000013892 0.000036420 -0.000012001 26 6 0.000338135 -0.000181259 0.000415772 27 6 0.000170545 0.000031246 0.000531371 28 1 0.000022579 -0.000027955 -0.000007488 29 1 0.000007684 0.000004996 -0.000014946 30 1 0.000009925 0.000010785 0.000014126 31 1 0.000031744 -0.000011205 0.000063434 32 1 0.000049426 -0.000041678 0.000031217 33 1 -0.000005053 0.000029418 0.000050686 34 1 -0.000015195 0.000017579 0.000007413 35 1 0.000026629 0.000001206 -0.000008898 36 1 0.000016614 -0.000019034 -0.000019197 37 1 0.000020534 -0.000009510 0.000012428 38 1 0.000018592 -0.000008376 0.000063845 39 8 -0.000848335 0.000641416 -0.000043474 40 1 -0.000022408 -0.000149195 -0.000225696 41 1 0.000002207 0.000006459 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848335 RMS 0.000171296 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:04:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 300 Point Number: 76 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.015178 -0.096478 -1.234281 2 6 1.917399 -0.351976 0.578195 3 6 2.963055 -0.820628 1.373191 4 6 0.698663 -0.053535 1.187161 5 6 2.793266 -0.977552 2.741622 6 6 0.521312 -0.223043 2.553352 7 6 1.572182 -0.680391 3.334581 8 8 -1.062456 -0.034133 -1.973694 9 14 -2.523332 0.605435 -1.617126 10 1 -0.226622 0.449782 -1.904926 11 6 1.879777 -1.832470 -1.909689 12 6 3.833668 0.007357 -1.625681 13 6 -2.773456 1.050809 0.171616 14 6 -3.375927 0.157404 1.061355 15 6 -2.366383 2.295839 0.658036 16 6 -3.569488 0.499212 2.392994 17 6 -2.548574 2.639486 1.990808 18 6 -3.155433 1.740737 2.858329 19 1 -3.709616 -0.808741 0.701155 20 1 -1.905475 3.014594 -0.012708 21 1 -4.046988 -0.200258 3.067774 22 1 -2.226478 3.608547 2.350421 23 1 -3.308943 2.009543 3.896095 24 1 3.943868 0.748921 -2.418794 25 1 4.406632 0.369310 -0.772205 26 6 3.073229 -1.977818 -2.854773 27 6 4.272519 -1.373352 -2.126622 28 1 1.444247 -0.803196 4.402544 29 1 3.920294 -1.064249 0.927034 30 1 -0.125295 0.318761 0.590094 31 1 3.241349 -3.019883 -3.131132 32 1 2.887304 -1.420325 -3.777569 33 1 4.531880 -2.013847 -1.279215 34 1 1.948276 -2.550391 -1.090072 35 1 0.918974 -1.969150 -2.403488 36 1 3.616377 -1.334928 3.347689 37 1 -0.436042 0.014894 3.000486 38 1 5.153161 -1.305610 -2.767275 39 8 -3.606036 -0.577316 -1.950131 40 1 -3.377533 -1.190795 -2.651884 41 1 -2.738413 1.817919 -2.435453 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 8.84092 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. Point Number 77 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:04:33 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.015064 -0.095407 -1.234516 2 6 0 1.918269 -0.350978 0.578036 3 6 0 2.964343 -0.820498 1.372006 4 6 0 0.699962 -0.052859 1.187960 5 6 0 2.795276 -0.979074 2.740298 6 6 0 0.523389 -0.223860 2.554086 7 6 0 1.574515 -0.682471 3.334203 8 8 0 -1.066783 -0.037025 -1.974887 9 14 0 -2.526337 0.605756 -1.618332 10 1 0 -0.230588 0.446204 -1.906106 11 6 0 1.880874 -1.832132 -1.908760 12 6 0 3.833693 0.008878 -1.625204 13 6 0 -2.774988 1.050835 0.170652 14 6 0 -3.376022 0.157210 1.061150 15 6 0 -2.367180 2.295767 0.656698 16 6 0 -3.567394 0.498688 2.393169 17 6 0 -2.547198 2.639093 1.989860 18 6 0 -3.152554 1.740101 2.858149 19 1 0 -3.710238 -0.808899 0.701335 20 1 0 -1.907370 3.014667 -0.014626 21 1 0 -4.043747 -0.200967 3.068561 22 1 0 -2.224532 3.608072 2.349180 23 1 0 -3.304287 2.008609 3.896246 24 1 0 3.943832 0.747860 -2.420701 25 1 0 4.405545 0.374241 -0.772451 26 6 0 3.076732 -1.979649 -2.850474 27 6 0 4.274206 -1.372979 -2.121245 28 1 0 1.447051 -0.806640 4.402054 29 1 0 3.921335 -1.063618 0.925093 30 1 0 -0.124319 0.320115 0.591703 31 1 0 3.245699 -3.022396 -3.123653 32 1 0 2.892990 -1.424690 -3.775187 33 1 0 4.531878 -2.011114 -1.271597 34 1 0 1.946576 -2.549052 -1.088088 35 1 0 0.921387 -1.969027 -2.405054 36 1 0 3.618650 -1.337296 3.345494 37 1 0 -0.433628 0.013737 3.002089 38 1 0 5.156234 -1.306676 -2.760112 39 8 0 -3.612199 -0.573830 -1.951648 40 1 0 -3.389479 -1.185044 -2.658605 41 1 0 -2.738090 1.819285 -2.436008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833039 0.000000 3 C 2.867203 1.394672 0.000000 4 C 2.756754 1.394688 2.398034 0.000000 5 C 4.145932 2.416407 1.387787 2.767303 0.000000 6 C 4.073708 2.422111 2.776967 1.388063 2.401352 7 C 4.627303 2.797233 2.408504 2.401586 1.389588 8 O 3.170068 3.940370 5.297689 3.622877 6.167327 9 Si 4.611210 5.049148 6.412791 4.326436 7.058959 10 H 2.405686 3.379948 4.749541 3.269286 5.725063 11 C 1.867840 2.894714 3.600102 3.761654 4.814310 12 C 1.863042 2.941533 3.229072 4.211648 4.594776 13 C 5.121812 4.915049 6.155084 3.785278 6.461536 14 C 5.864956 5.340522 6.422833 4.083363 6.495814 15 C 5.338395 5.037511 6.216744 3.899441 6.458863 16 C 6.684076 5.840303 6.741410 4.468451 6.541241 17 C 6.219993 5.556452 6.536635 4.293448 6.495869 18 C 6.842753 5.940099 6.795713 4.565755 6.540985 19 H 6.085694 5.648450 6.708202 4.500918 6.819681 20 H 5.152298 5.129749 6.353332 4.201680 6.756808 21 H 7.432147 6.463037 7.237088 5.105034 6.890968 22 H 6.673290 5.997818 6.891410 4.827372 6.811266 23 H 7.684211 6.622179 7.326074 5.255328 6.889639 24 H 2.416254 3.781901 4.219452 4.917955 5.562140 25 H 2.479612 2.921694 2.846605 4.213902 4.094366 26 C 2.699783 3.968537 4.380137 5.066606 5.686572 27 C 2.742664 3.725727 3.771443 5.046660 5.096763 28 H 5.709590 3.879792 3.388739 3.384779 2.146829 29 H 3.038950 2.154200 1.083823 3.386440 2.137786 30 H 2.843360 2.150051 3.383741 1.083545 3.850764 31 H 3.694667 4.754056 5.013827 5.821419 6.226071 32 H 2.998792 4.588408 5.183024 5.596795 6.531437 33 H 3.163173 3.606681 3.295963 4.956588 4.491792 34 H 2.458965 2.758316 3.174243 3.600753 4.223940 35 H 2.465104 3.537044 4.445106 4.078047 5.564720 36 H 5.009019 3.394546 2.142394 3.850126 1.082834 37 H 4.894572 3.397127 3.859965 2.140217 3.388219 38 H 3.696155 4.747737 4.702675 6.084216 5.994660 39 O 5.692913 6.085643 7.372818 5.359411 7.952001 40 H 5.694244 6.272456 7.533245 5.727253 8.212294 41 H 5.263278 5.956189 7.347597 5.334629 8.077320 6 7 8 9 10 6 C 0.000000 7 C 1.387001 0.000000 8 O 4.803660 5.964855 0.000000 9 Si 5.234326 6.557753 1.634196 0.000000 10 H 4.572831 5.656249 0.968227 2.319210 0.000000 11 C 4.934196 5.376266 3.451878 5.044914 3.106300 12 C 5.336548 5.493412 4.913151 6.387980 4.097382 13 C 4.264375 5.650715 2.950380 1.860212 3.339532 14 C 4.192789 5.511774 3.819403 2.846539 4.333807 15 C 4.278316 5.619243 3.749426 2.838527 3.814954 16 C 4.157220 5.359095 5.061616 4.145770 5.442499 17 C 4.235960 5.461553 5.007240 4.141732 5.035275 18 C 4.178775 5.332979 5.555795 4.660233 5.736739 19 H 4.658171 5.905641 3.840028 2.963736 4.525705 20 H 4.795303 6.083339 3.723176 2.959366 3.603650 21 H 4.596079 5.645111 5.858802 4.992024 6.301296 22 H 4.719827 5.814790 5.772753 4.984591 5.663981 23 H 4.629948 5.600046 6.607666 5.743150 6.749520 24 H 6.114914 6.385800 5.091272 6.521278 4.216822 25 H 5.147301 5.098626 5.617950 6.987138 4.773267 26 C 6.229897 6.495349 4.659308 6.292604 4.208914 27 C 6.103099 6.125932 5.507482 7.100401 4.863012 28 H 2.146571 1.082575 6.897611 7.350355 6.646576 29 H 3.860680 3.384768 5.860469 7.129396 5.247258 30 H 2.136909 3.378242 2.757385 3.276513 2.503247 31 H 6.890536 7.069088 5.369320 6.981824 5.059464 32 H 6.864160 7.268610 4.565796 6.176069 4.092731 33 H 5.822208 5.632467 5.978014 7.535690 5.396490 34 H 4.549441 4.814480 4.022067 5.499175 3.792197 35 H 5.272293 5.917843 2.805440 4.374384 2.722010 36 H 3.383298 2.146488 7.207665 8.134856 6.751060 37 H 1.083070 2.151195 5.017346 5.106683 4.931393 38 H 7.132772 7.096409 6.399572 7.998934 5.728853 39 O 6.125946 7.406351 2.601508 1.637565 3.532399 40 H 6.588365 7.797920 2.679615 2.243690 3.633981 41 H 6.301804 7.625791 2.540037 1.478542 2.907527 11 12 13 14 15 11 C 0.000000 12 C 2.698745 0.000000 13 C 5.857688 6.927152 0.000000 14 C 6.357107 7.695356 1.397424 0.000000 15 C 6.455005 6.991979 1.397285 2.398910 0.000000 16 C 7.322768 8.435836 2.423294 1.388346 2.772244 17 C 7.402628 7.791180 2.425690 2.776544 1.388380 18 C 7.798696 8.479696 2.800051 2.405138 2.402490 19 H 6.254610 7.936778 2.148238 1.083759 3.383009 20 H 6.436614 6.677465 2.154931 3.388111 1.085781 21 H 7.907943 9.172215 3.402152 2.145658 3.855080 22 H 8.036183 8.090242 3.404182 3.859198 2.146390 23 H 8.679590 9.243165 3.882981 3.386827 3.384567 24 H 3.342789 1.091348 7.207596 8.127264 7.189942 25 H 3.540232 1.089813 7.273739 7.997623 7.183629 26 C 1.529268 2.455303 7.249390 7.842512 7.759871 27 C 2.446223 1.532853 7.798641 8.425859 8.079893 28 H 6.408292 6.533680 6.259440 5.945812 6.180693 29 H 3.575586 2.768022 7.062637 7.400024 7.134628 30 H 3.860736 4.547242 2.781597 3.289452 2.989624 31 H 2.180697 3.432157 7.980747 8.453973 8.606876 32 H 2.161929 2.749994 7.336473 8.074223 7.820025 33 H 2.732368 2.166303 8.052696 8.525153 8.358501 34 H 1.091693 3.223773 6.069331 6.346112 6.717518 35 H 1.088882 3.605801 5.423745 5.916348 6.194954 36 H 5.556250 5.154248 7.527376 7.508476 7.500595 37 H 5.734160 6.294593 3.817667 3.527820 3.800940 38 H 3.424746 2.183532 8.777899 9.462790 9.014096 39 O 5.635514 7.475789 2.800824 3.109204 4.072853 40 H 5.362612 7.393753 3.658066 3.954542 4.914507 41 H 5.911486 6.864642 2.717822 3.924228 3.151102 16 17 18 19 20 16 C 0.000000 17 C 2.405160 0.000000 18 C 1.389030 1.388729 0.000000 19 H 2.143009 3.860260 3.385300 0.000000 20 H 3.857889 2.137382 3.380508 4.287493 0.000000 21 H 1.082859 3.386620 2.146216 2.466692 4.940694 22 H 3.387253 1.082657 2.146996 4.942909 2.457702 23 H 2.146702 2.145927 1.082943 4.279089 4.272991 24 H 8.924906 8.072377 8.899971 8.411623 6.720429 25 H 8.579300 7.816684 8.495392 8.332935 6.884696 26 C 8.819430 8.740148 9.231950 7.749127 7.604373 27 C 9.239792 8.917929 9.467967 8.487432 7.867729 28 H 5.557351 5.800498 5.479589 6.347673 6.735101 29 H 7.789551 7.528992 7.850953 7.639101 7.175604 30 H 3.889978 3.633571 4.040216 3.761052 3.287479 31 H 9.447305 9.579046 9.970003 8.241066 8.524453 32 H 9.136988 8.907622 9.516598 8.001317 7.542756 33 H 9.237306 9.076058 9.496152 8.559806 8.264525 34 H 7.198037 7.522275 7.744079 6.183019 6.852751 35 H 7.018668 7.251283 7.619444 5.696271 6.209124 36 H 7.477766 7.461038 7.453662 7.809186 7.795312 37 H 3.229001 3.519131 3.223913 4.087343 4.503118 38 H 10.291614 9.872901 10.482540 9.531198 8.723886 39 O 4.475460 5.195439 5.357210 2.665181 4.419933 40 H 5.327948 6.077967 6.248774 3.396111 5.179271 41 H 5.074709 4.505201 5.310946 4.206584 2.825266 21 22 23 24 25 21 H 0.000000 22 H 4.282036 0.000000 23 H 2.472669 2.473371 0.000000 24 H 9.738259 8.305498 9.696831 0.000000 25 H 9.299181 8.010004 9.160207 1.751999 0.000000 26 C 9.428674 9.293138 10.106524 2.894110 3.409505 27 C 9.874008 9.328942 10.250799 2.167206 2.211170 28 H 5.682772 6.097909 5.545871 7.429695 6.076402 29 H 8.293440 7.850121 8.394995 3.804773 2.276742 30 H 4.665647 4.279052 4.887045 5.080098 4.731122 31 H 9.971960 10.190114 10.839386 3.898251 4.290750 32 H 9.821034 9.435337 10.442445 2.767467 3.813188 33 H 9.780335 9.504439 10.211281 3.046010 2.440292 34 H 7.659975 8.192871 8.554965 4.078544 3.832988 35 H 7.598622 7.975185 8.566463 4.064098 4.505069 36 H 7.751145 7.719590 7.708791 6.140247 4.528359 37 H 3.617109 4.068522 3.608284 7.007692 6.147740 38 H 10.946948 10.234027 11.264041 2.409613 2.709208 39 O 5.052501 6.157195 6.400130 7.685082 8.159263 40 H 5.847812 7.029152 7.291965 7.587500 8.170149 41 H 6.007199 5.134348 6.360335 6.767294 7.475767 26 27 28 29 30 26 C 0.000000 27 C 1.527668 0.000000 28 H 7.525355 7.132108 0.000000 29 H 3.975849 3.082271 4.275205 0.000000 30 H 5.232994 5.438169 4.272885 4.288727 0.000000 31 H 1.091099 2.187058 8.048662 4.548146 6.027708 32 H 1.093999 2.155449 8.327064 4.824987 5.587327 33 H 2.147393 1.093395 6.569416 2.468999 5.530523 34 H 2.169672 2.805070 5.781625 3.187332 3.916941 35 H 2.200914 3.417194 6.925617 4.572672 3.913339 36 H 6.252705 5.506020 2.472601 2.454559 4.933578 37 H 7.109761 7.094733 2.483923 4.943714 2.449388 38 H 2.187553 1.091110 8.081131 3.894199 6.462612 39 O 6.893911 7.928606 8.125253 8.078965 4.408297 40 H 6.517675 7.684799 8.566686 8.142827 4.846780 41 H 6.958148 7.711156 8.436230 7.997254 4.271574 31 32 33 34 35 31 H 0.000000 32 H 1.761126 0.000000 33 H 2.471246 3.049232 0.000000 34 H 2.460751 3.062742 2.647044 0.000000 35 H 2.651112 2.461866 3.784461 1.766873 0.000000 36 H 6.695410 7.158095 4.754529 4.890893 6.383033 37 H 7.764037 7.685501 6.857162 5.381711 5.916470 38 H 2.593453 2.483260 1.761173 3.826364 4.301012 39 O 7.375625 6.809313 8.297846 5.962149 4.765035 40 H 6.900559 6.385420 8.084187 5.727174 4.388904 41 H 7.727901 6.635196 8.299412 6.545637 5.267261 36 37 38 39 40 36 H 0.000000 37 H 4.285344 0.000000 38 H 6.296310 8.135908 0.000000 39 O 8.995987 5.915071 8.836068 0.000000 40 H 9.229640 6.497507 8.547181 0.960716 0.000000 41 H 9.154120 6.176039 8.496883 2.593390 3.082183 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3852916 0.1865408 0.1396563 Leave Link 202 at Thu Mar 1 01:04:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.2571250915 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027585151 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.2543665764 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3452 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.36% GePol: Cavity surface area = 390.449 Ang**2 GePol: Cavity volume = 490.646 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145445005 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.2398220759 Hartrees. Leave Link 301 at Thu Mar 1 01:04:33 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87901. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.04D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 01:04:36 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:04:36 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000080 -0.000027 0.000063 Rot= 1.000000 0.000023 0.000002 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18485511386 Leave Link 401 at Thu Mar 1 01:04:44 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35748912. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3348. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1480 223. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3348. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-14 for 1050 994. E= -1403.72201660489 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72201660489 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=8.78D-04 OVMax= 8.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1403.72204762360 Delta-E= -0.000031018709 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72204762360 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=3.12D-04 DE=-3.10D-05 OVMax= 2.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.10D+00 E= -1403.72204891351 Delta-E= -0.000001289912 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72204891351 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 7.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.516D+00 0.551D+00 Coeff: -0.674D-01 0.516D+00 0.551D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.66D-04 DE=-1.29D-06 OVMax= 9.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.12D+00 6.80D-01 E= -1403.72204922669 Delta-E= -0.000000313179 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72204922669 IErMin= 4 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.803D-01 0.128D+00 0.950D+00 Coeff: 0.201D-02-0.803D-01 0.128D+00 0.950D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=4.30D-05 DE=-3.13D-07 OVMax= 3.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.13D+00 7.98D-01 1.02D+00 E= -1403.72204925240 Delta-E= -0.000000025711 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72204925240 IErMin= 5 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.405D-01 0.197D-01 0.275D+00 0.743D+00 Coeff: 0.270D-02-0.405D-01 0.197D-01 0.275D+00 0.743D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=2.50D-06 DE=-2.57D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.13D+00 8.06D-01 1.05D+00 9.84D-01 E= -1403.72204925358 Delta-E= -0.000000001177 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72204925358 IErMin= 6 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 9.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.929D-02-0.655D-02 0.114D-01 0.359D+00 0.644D+00 Coeff: 0.101D-02-0.929D-02-0.655D-02 0.114D-01 0.359D+00 0.644D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=1.15D-06 DE=-1.18D-09 OVMax= 5.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.13D+00 8.08D-01 1.05D+00 1.05D+00 CP: 8.79D-01 E= -1403.72204925386 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72204925386 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.290D-02-0.559D-02-0.389D-01 0.221D-01 0.238D+00 Coeff-Com: 0.782D+00 Coeff: -0.514D-04 0.290D-02-0.559D-02-0.389D-01 0.221D-01 0.238D+00 Coeff: 0.782D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=6.09D-07 DE=-2.76D-10 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.13D+00 8.08D-01 1.06D+00 1.08D+00 CP: 9.81D-01 9.70D-01 E= -1403.72204925376 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72204925386 IErMin= 8 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.221D-02-0.200D-02-0.191D-01-0.219D-01 0.512D-01 Coeff-Com: 0.354D+00 0.635D+00 Coeff: -0.117D-03 0.221D-02-0.200D-02-0.191D-01-0.219D-01 0.512D-01 Coeff: 0.354D+00 0.635D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=1.39D-07 DE= 9.05D-11 OVMax= 4.75D-07 Error on total polarization charges = 0.00979 SCF Done: E(RM062X) = -1403.72204925 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398799834890D+03 PE=-6.855525424215D+03 EE= 2.275763717996D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 9380.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53727199D+02 Leave Link 801 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:17:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:17:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87901. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Thu Mar 1 01:18:12 2018, MaxMem= 3087007744 cpu: 234.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:18:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:22:01 2018, MaxMem= 3087007744 cpu: 2747.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14064054D+00-3.13151498D-01 1.98086200D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000045042 0.000258446 -0.000057709 2 6 0.000078099 0.000092960 -0.000016967 3 6 0.000123019 0.000012895 -0.000116356 4 6 0.000122196 0.000059574 0.000073518 5 6 0.000191384 -0.000141634 -0.000124297 6 6 0.000194803 -0.000079133 0.000072781 7 6 0.000226284 -0.000196653 -0.000035179 8 8 -0.000531330 -0.000369343 -0.000147937 9 14 -0.000652684 0.000073061 -0.000284999 10 1 -0.000024108 -0.000025529 -0.000008919 11 6 0.000102372 0.000031751 0.000086519 12 6 -0.000005888 0.000149008 0.000049195 13 6 -0.000142259 0.000003041 -0.000088044 14 6 -0.000008009 -0.000020748 -0.000019855 15 6 -0.000076163 -0.000009732 -0.000128352 16 6 0.000201322 -0.000050660 0.000017430 17 6 0.000132719 -0.000037710 -0.000091270 18 6 0.000276051 -0.000062186 -0.000016134 19 1 -0.000004990 -0.000001461 0.000000515 20 1 -0.000013916 0.000001312 -0.000016353 21 1 0.000024823 -0.000006129 0.000006981 22 1 0.000015095 -0.000003533 -0.000009765 23 1 0.000036128 -0.000007265 0.000002013 24 1 0.000001052 -0.000003577 -0.000020421 25 1 -0.000008909 0.000038759 0.000000326 26 6 0.000338598 -0.000174358 0.000408683 27 6 0.000155946 0.000036076 0.000508278 28 1 0.000021503 -0.000027632 0.000000173 29 1 0.000008790 0.000004345 -0.000014611 30 1 0.000005858 0.000011884 0.000010332 31 1 0.000034488 -0.000021717 0.000058270 32 1 0.000044223 -0.000031505 0.000014447 33 1 0.000000603 0.000016598 0.000065959 34 1 -0.000013908 0.000008079 0.000019565 35 1 0.000019096 0.000002343 -0.000011782 36 1 0.000018846 -0.000019146 -0.000015008 37 1 0.000018562 -0.000009183 0.000012047 38 1 0.000030494 -0.000009498 0.000050668 39 8 -0.000688222 -0.000069723 -0.000804308 40 1 -0.000208420 0.000568828 0.000574049 41 1 0.000001495 0.000009095 -0.000003480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804308 RMS 0.000180267 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:22:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 300 Point Number: 77 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.015064 -0.095407 -1.234516 2 6 1.918269 -0.350978 0.578036 3 6 2.964343 -0.820498 1.372006 4 6 0.699962 -0.052859 1.187960 5 6 2.795276 -0.979074 2.740298 6 6 0.523389 -0.223860 2.554086 7 6 1.574515 -0.682471 3.334203 8 8 -1.066783 -0.037025 -1.974887 9 14 -2.526337 0.605756 -1.618332 10 1 -0.230588 0.446204 -1.906106 11 6 1.880874 -1.832132 -1.908760 12 6 3.833693 0.008878 -1.625204 13 6 -2.774988 1.050835 0.170652 14 6 -3.376022 0.157210 1.061150 15 6 -2.367180 2.295767 0.656698 16 6 -3.567394 0.498688 2.393169 17 6 -2.547198 2.639093 1.989860 18 6 -3.152554 1.740101 2.858149 19 1 -3.710238 -0.808899 0.701335 20 1 -1.907370 3.014667 -0.014626 21 1 -4.043747 -0.200967 3.068561 22 1 -2.224532 3.608072 2.349180 23 1 -3.304287 2.008609 3.896246 24 1 3.943832 0.747860 -2.420701 25 1 4.405545 0.374241 -0.772451 26 6 3.076732 -1.979649 -2.850474 27 6 4.274206 -1.372979 -2.121245 28 1 1.447051 -0.806640 4.402054 29 1 3.921335 -1.063618 0.925093 30 1 -0.124319 0.320115 0.591703 31 1 3.245699 -3.022396 -3.123653 32 1 2.892990 -1.424690 -3.775187 33 1 4.531878 -2.011114 -1.271597 34 1 1.946576 -2.549052 -1.088088 35 1 0.921387 -1.969027 -2.405054 36 1 3.618650 -1.337296 3.345494 37 1 -0.433628 0.013737 3.002089 38 1 5.156234 -1.306676 -2.760112 39 8 -3.612199 -0.573830 -1.951648 40 1 -3.389479 -1.185044 -2.658605 41 1 -2.738090 1.819285 -2.436008 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11637 NET REACTION COORDINATE UP TO THIS POINT = 8.95729 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. Point Number 78 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:22:02 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014813 -0.094383 -1.234784 2 6 0 1.919049 -0.350032 0.577835 3 6 0 2.965592 -0.820366 1.370765 4 6 0 0.701181 -0.052234 1.188742 5 6 0 2.797288 -0.980562 2.738949 6 6 0 0.525426 -0.224712 2.554836 7 6 0 1.576854 -0.684554 3.333836 8 8 0 -1.071125 -0.040003 -1.975993 9 14 0 -2.529366 0.606255 -1.619413 10 1 0 -0.234317 0.442185 -1.907149 11 6 0 1.881914 -1.831804 -1.907917 12 6 0 3.833558 0.010529 -1.624838 13 6 0 -2.776424 1.050943 0.169793 14 6 0 -3.376087 0.157047 1.060961 15 6 0 -2.367958 2.295767 0.655441 16 6 0 -3.565276 0.498145 2.393391 17 6 0 -2.545814 2.638735 1.988994 18 6 0 -3.149640 1.739441 2.858035 19 1 0 -3.710917 -0.808958 0.701415 20 1 0 -1.909353 3.014833 -0.016547 21 1 0 -4.040368 -0.201742 3.069446 22 1 0 -2.222547 3.607613 2.348046 23 1 0 -3.299411 2.007571 3.896534 24 1 0 3.943573 0.746852 -2.422921 25 1 0 4.404221 0.379550 -0.772771 26 6 0 3.080307 -1.981558 -2.846233 27 6 0 4.275863 -1.372613 -2.115795 28 1 0 1.449922 -0.810260 4.401595 29 1 0 3.922342 -1.062961 0.923062 30 1 0 -0.123405 0.321565 0.593334 31 1 0 3.250312 -3.025123 -3.115870 32 1 0 2.898888 -1.429322 -3.773087 33 1 0 4.531601 -2.008244 -1.263543 34 1 0 1.944702 -2.547719 -1.086080 35 1 0 0.923777 -1.968857 -2.406848 36 1 0 3.620957 -1.339721 3.343223 37 1 0 -0.431236 0.012516 3.003758 38 1 0 5.159585 -1.307971 -2.752615 39 8 0 -3.618521 -0.570206 -1.954255 40 1 0 -3.391330 -1.184497 -2.653948 41 1 0 -2.738089 1.820882 -2.436253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833062 0.000000 3 C 2.867041 1.394706 0.000000 4 C 2.756971 1.394666 2.398065 0.000000 5 C 4.145858 2.416461 1.387773 2.767417 0.000000 6 C 4.073878 2.422070 2.776912 1.388110 2.401367 7 C 4.627354 2.797238 2.408461 2.401678 1.389594 8 O 3.174171 3.944528 5.301400 3.627226 6.170895 9 Si 4.613935 5.052800 6.416462 4.330794 7.063041 10 H 2.408021 3.382269 4.751650 3.271719 5.727221 11 C 1.867994 2.894130 3.598211 3.761688 4.812056 12 C 1.863057 2.940598 3.227598 4.210933 4.593337 13 C 5.122554 4.916980 6.157505 3.788006 6.464815 14 C 5.864765 5.341256 6.424034 4.084635 6.497719 15 C 5.338020 5.038324 6.218419 3.900915 6.461819 16 C 6.682226 5.838962 6.740658 4.467298 6.541270 17 C 6.217877 5.555097 6.536297 4.292399 6.496959 18 C 6.840004 5.937745 6.794163 4.563492 6.540532 19 H 6.086335 5.649992 6.709988 4.502969 6.821856 20 H 5.152708 5.131498 6.355979 4.204106 6.760799 21 H 7.429882 6.461020 7.235447 5.103106 6.889799 22 H 6.670582 5.995783 6.890490 4.825624 6.811967 23 H 7.680470 6.618488 7.323046 5.251636 6.887575 24 H 2.416497 3.782378 4.219558 4.918918 5.562627 25 H 2.479382 2.921045 2.846788 4.212656 4.094425 26 C 2.700643 3.966691 4.375455 5.065921 5.681228 27 C 2.742699 3.722350 3.765354 5.043978 5.090032 28 H 5.709672 3.879824 3.388700 3.384914 2.146810 29 H 3.038604 2.154213 1.083818 3.386449 2.137751 30 H 2.843766 2.150094 3.383831 1.083595 3.850928 31 H 3.695156 4.750982 5.007186 5.819435 6.218067 32 H 3.001105 4.588624 5.180202 5.598753 6.528270 33 H 3.161948 3.600801 3.286795 4.950939 4.481508 34 H 2.458839 2.756647 3.172075 3.598417 4.220632 35 H 2.465309 3.538290 4.445043 4.080596 5.564710 36 H 5.008864 3.394605 2.142387 3.850260 1.082855 37 H 4.894877 3.397114 3.859896 2.140290 3.388170 38 H 3.696782 4.744535 4.696129 6.081820 5.987062 39 O 5.698991 6.093000 7.380304 5.367174 7.959721 40 H 5.694625 6.272231 7.532687 5.726861 8.211207 41 H 5.263254 5.957057 7.348575 5.336453 8.079059 6 7 8 9 10 6 C 0.000000 7 C 1.387010 0.000000 8 O 4.807443 5.968377 0.000000 9 Si 5.238952 6.562157 1.634400 0.000000 10 H 4.575070 5.658428 0.968242 2.318827 0.000000 11 C 4.933454 5.374497 3.454798 5.048441 3.106358 12 C 5.335611 5.492203 4.917497 6.390753 4.100443 13 C 4.268247 5.654568 2.950017 1.860119 3.338649 14 C 4.195141 5.514153 3.817692 2.846600 4.331478 15 C 4.281610 5.622958 3.749939 2.838215 3.815109 16 C 4.157214 5.359544 5.059833 4.145769 5.439951 17 C 4.236982 5.463445 5.007141 4.141479 5.034657 18 C 4.178030 5.333093 5.554680 4.660085 5.734889 19 H 4.660806 5.908100 3.837748 2.963973 4.522910 20 H 4.799460 6.088035 3.724792 2.958859 3.605362 21 H 4.594761 5.644129 5.856537 4.992133 6.298187 22 H 4.720257 5.816349 5.773057 4.984277 5.663892 23 H 4.627378 5.598404 6.606391 5.743025 6.747442 24 H 6.116022 6.386746 5.095693 6.524134 4.220617 25 H 5.146178 5.098092 5.621671 6.988764 4.775643 26 C 6.227798 6.491213 4.664905 6.298435 4.212261 27 C 6.099037 6.120176 5.512321 7.104467 4.866082 28 H 2.146644 1.082601 6.900914 7.354848 6.648724 29 H 3.860620 3.384721 5.863931 7.132672 5.249131 30 H 2.137028 3.378388 2.762308 3.281150 2.505846 31 H 6.886524 7.062395 5.374485 6.987916 5.062201 32 H 6.864912 7.267104 4.573922 6.184483 4.098932 33 H 5.814675 5.623040 5.980978 7.537871 5.397482 34 H 4.546094 4.810650 4.021915 5.499934 3.789697 35 H 5.274375 5.918733 2.808158 4.378978 2.721030 36 H 3.383359 2.146553 7.211031 8.138861 6.753128 37 H 1.083056 2.151112 5.020970 5.111593 4.933599 38 H 7.128668 7.090098 6.405672 8.004272 5.733414 39 O 6.133805 7.414102 2.602078 1.637815 3.532703 40 H 6.587381 7.796560 2.674479 2.240544 3.629123 41 H 6.304439 7.628228 2.540374 1.478550 2.906825 11 12 13 14 15 11 C 0.000000 12 C 2.698748 0.000000 13 C 5.858943 6.927843 0.000000 14 C 6.357385 7.695061 1.397437 0.000000 15 C 6.455157 6.991480 1.397242 2.398936 0.000000 16 C 7.321325 8.433663 2.423276 1.388348 2.772271 17 C 7.401108 7.788686 2.425646 2.776576 1.388389 18 C 7.796449 8.476458 2.799994 2.405145 2.402487 19 H 6.255764 7.937387 2.148286 1.083766 3.383041 20 H 6.437459 6.677834 2.154855 3.388109 1.085792 21 H 7.905990 9.169519 3.402171 2.145696 3.855117 22 H 8.034119 8.086978 3.404134 3.859229 2.146392 23 H 8.676323 9.238667 3.882945 3.386856 3.384575 24 H 3.341427 1.091426 7.209229 8.127898 7.191028 25 H 3.541281 1.089885 7.273297 7.996579 7.181510 26 C 1.529382 2.455118 7.252156 7.843776 7.761496 27 C 2.446439 1.532891 7.799505 8.425199 8.079426 28 H 6.406256 6.532481 6.263723 5.948604 6.185247 29 H 3.573361 2.766235 7.064663 7.400980 7.135864 30 H 3.861937 4.546931 2.783862 3.290241 2.989874 31 H 2.180751 3.431987 7.983197 8.454661 8.608113 32 H 2.162195 2.749864 7.342150 8.078360 7.824821 33 H 2.732616 2.166389 8.051105 8.521933 8.355293 34 H 1.091738 3.225317 6.067669 6.343212 6.715005 35 H 1.088918 3.605043 5.426762 5.918952 6.196785 36 H 5.553457 5.152669 7.530765 7.510504 7.503870 37 H 5.733823 6.293836 3.822250 3.530934 3.805091 38 H 3.425061 2.183729 8.779816 9.462945 9.014748 39 O 5.643453 7.481928 2.801577 3.111142 4.072864 40 H 5.364948 7.395009 3.653603 3.949750 4.910354 41 H 5.913179 6.864570 2.717673 3.925035 3.149775 16 17 18 19 20 16 C 0.000000 17 C 2.405195 0.000000 18 C 1.389051 1.388728 0.000000 19 H 2.143015 3.860299 3.385318 0.000000 20 H 3.857928 2.137459 3.380556 4.287480 0.000000 21 H 1.082868 3.386646 2.146225 2.466743 4.940743 22 H 3.387296 1.082657 2.147011 4.942948 2.457800 23 H 2.146740 2.145923 1.082962 4.279131 4.273061 24 H 8.924211 8.071949 8.898730 8.412683 6.722433 25 H 8.576219 7.812442 8.490752 8.333141 6.883153 26 C 8.818524 8.739551 9.230208 7.751227 7.607085 27 C 9.236664 8.914902 9.463718 8.487817 7.868508 28 H 5.558509 5.803629 5.480833 6.350244 6.740627 29 H 7.788668 7.528334 7.849237 7.640700 7.177739 30 H 3.888170 3.631144 4.036996 3.762978 3.288656 31 H 9.445508 9.577786 9.967347 8.242680 8.526958 32 H 9.139256 8.910412 9.518273 8.005969 7.548595 33 H 9.231174 9.069907 9.488625 8.557947 8.262699 34 H 7.193321 7.517986 7.738741 6.180975 6.851250 35 H 7.019971 7.251992 7.619921 5.699741 6.211065 36 H 7.478094 7.462648 7.453700 7.811353 7.799649 37 H 3.229643 3.521109 3.223853 4.090466 4.507880 38 H 10.289151 9.870791 10.478995 9.532321 8.725972 39 O 4.477303 5.195884 5.358401 2.667982 4.419103 40 H 5.323267 6.073624 6.244180 3.391405 5.175569 41 H 5.075365 4.504294 5.310884 4.208018 2.822640 21 22 23 24 25 21 H 0.000000 22 H 4.282064 0.000000 23 H 2.472682 2.473376 0.000000 24 H 9.737004 8.304644 9.694625 0.000000 25 H 9.295785 8.004619 9.154169 1.752170 0.000000 26 C 9.426931 9.291911 10.103409 2.892860 3.409813 27 C 9.870024 9.325119 10.244927 2.167227 2.211394 28 H 5.682271 6.100958 5.545397 7.430808 6.075985 29 H 8.291769 7.848854 8.391867 3.804139 2.277915 30 H 4.663430 4.275923 4.882701 5.081237 4.729588 31 H 9.969134 10.188216 10.835160 3.897253 4.291085 32 H 9.822448 9.437588 10.442904 2.765872 3.813127 33 H 9.773275 9.497365 10.201859 3.046389 2.441034 34 H 7.654611 8.188241 8.548558 4.078827 3.836183 35 H 7.599686 7.975298 8.566208 4.061343 4.505409 36 H 7.750217 7.720948 7.707271 6.140544 4.528885 37 H 3.616083 4.069825 3.606068 7.009069 6.146424 38 H 10.943458 10.231108 11.258713 2.410328 2.708890 39 O 5.054829 6.157330 6.401446 7.690224 8.164700 40 H 5.843313 7.024978 7.287426 7.588431 8.170415 41 H 6.008299 5.133002 6.360356 6.767446 7.473767 26 27 28 29 30 26 C 0.000000 27 C 1.527649 0.000000 28 H 7.520712 7.125908 0.000000 29 H 3.969941 3.074982 4.275151 0.000000 30 H 5.234383 5.437203 4.273083 4.288789 0.000000 31 H 1.091162 2.186937 8.041101 4.540338 6.028307 32 H 1.094045 2.155433 8.325153 4.820321 5.591556 33 H 2.147528 1.093509 6.559398 2.458861 5.526761 34 H 2.169857 2.806333 5.777383 3.186255 3.915392 35 H 2.200873 3.417119 6.926332 4.571689 3.917105 36 H 6.246089 5.498259 2.472625 2.454508 4.933762 37 H 7.108422 7.091205 2.483881 4.943642 2.449574 38 H 2.187665 1.091184 8.074159 3.886052 6.462255 39 O 6.903755 7.936703 8.132870 8.086185 4.416028 40 H 6.523370 7.688358 8.564956 8.142455 4.846896 41 H 6.962784 7.713406 8.439106 7.997681 4.273514 31 32 33 34 35 31 H 0.000000 32 H 1.761253 0.000000 33 H 2.471205 3.049379 0.000000 34 H 2.460199 3.062889 2.648504 0.000000 35 H 2.651637 2.461457 3.784850 1.766861 0.000000 36 H 6.685644 7.153410 4.743257 4.887516 6.382312 37 H 7.760856 7.687278 6.850042 5.378351 5.919168 38 H 2.593431 2.483312 1.761273 3.827504 4.300976 39 O 7.386260 6.820766 8.304789 5.967724 4.774257 40 H 6.907437 6.393688 8.086075 5.726239 4.392769 41 H 7.733472 6.642775 8.299750 6.544935 5.269938 36 37 38 39 40 36 H 0.000000 37 H 4.285330 0.000000 38 H 6.287099 8.132453 0.000000 39 O 9.003637 5.922858 8.845157 0.000000 40 H 9.228344 6.496509 8.552375 0.958404 0.000000 41 H 9.155830 6.179440 8.500768 2.593219 3.083248 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3851400 0.1864780 0.1396075 Leave Link 202 at Thu Mar 1 01:22:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.0675465423 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027579756 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.0647885666 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3455 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.35% GePol: Cavity surface area = 390.524 Ang**2 GePol: Cavity volume = 490.746 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145449213 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.0502436454 Hartrees. Leave Link 301 at Thu Mar 1 01:22:03 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87892. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.04D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 01:22:05 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:22:06 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000139 -0.000060 0.000134 Rot= 1.000000 0.000033 -0.000002 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18484970245 Leave Link 401 at Thu Mar 1 01:22:13 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 8.90D-15 for 3406 3126. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-14 for 1033 997. E= -1403.72206476550 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72206476550 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 2.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=8.15D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72209921615 Delta-E= -0.000034450645 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72209921615 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-07 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-01 0.108D+01 Coeff: -0.836D-01 0.108D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.70D-04 DE=-3.45D-05 OVMax= 3.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 1.07D+00 E= -1403.72210057258 Delta-E= -0.000001356429 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72210057258 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 9.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-01 0.516D+00 0.549D+00 Coeff: -0.648D-01 0.516D+00 0.549D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.70D-04 DE=-1.36D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.45D-07 CP: 1.00D+00 1.11D+00 6.49D-01 E= -1403.72210102659 Delta-E= -0.000000454009 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72210102659 IErMin= 4 ErrMin= 6.35D-06 ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 6.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02-0.324D-01 0.154D+00 0.884D+00 Coeff: -0.529D-02-0.324D-01 0.154D+00 0.884D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=3.03D-05 DE=-4.54D-07 OVMax= 4.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.11D+00 7.70D-01 9.73D-01 E= -1403.72210106213 Delta-E= -0.000000035548 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72210106213 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.415D-01 0.168D-01 0.288D+00 0.735D+00 Coeff: 0.210D-02-0.415D-01 0.168D-01 0.288D+00 0.735D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=5.00D-06 DE=-3.55D-08 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.68D-08 CP: 1.00D+00 1.11D+00 7.79D-01 1.03D+00 9.38D-01 E= -1403.72210106474 Delta-E= -0.000000002605 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72210106474 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.170D-01-0.788D-02 0.487D-01 0.377D+00 0.598D+00 Coeff: 0.157D-02-0.170D-01-0.788D-02 0.487D-01 0.377D+00 0.598D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=2.01D-06 DE=-2.61D-09 OVMax= 6.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.11D+00 7.82D-01 1.04D+00 9.84D-01 CP: 8.27D-01 E= -1403.72210106547 Delta-E= -0.000000000726 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72210106547 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03 0.143D-03-0.468D-02-0.235D-01 0.214D-01 0.174D+00 Coeff-Com: 0.832D+00 Coeff: 0.199D-03 0.143D-03-0.468D-02-0.235D-01 0.214D-01 0.174D+00 Coeff: 0.832D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=9.51D-07 DE=-7.26D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.11D+00 7.82D-01 1.04D+00 1.02D+00 CP: 9.18D-01 9.34D-01 E= -1403.72210106548 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72210106548 IErMin= 8 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-04 0.201D-02-0.137D-02-0.167D-01-0.316D-01 0.140D-01 Coeff-Com: 0.378D+00 0.656D+00 Coeff: -0.862D-04 0.201D-02-0.137D-02-0.167D-01-0.316D-01 0.140D-01 Coeff: 0.378D+00 0.656D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=2.41D-07 DE=-1.14D-11 OVMax= 6.03D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72210107 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 KE= 1.398801980166D+03 PE=-6.855138657385D+03 EE= 2.275564332508D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 01:35:24 2018, MaxMem= 3087007744 cpu: 9415.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:35:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54018858D+02 Leave Link 801 at Thu Mar 1 01:35:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:35:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:35:25 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:35:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:35:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87892. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 01:35:45 2018, MaxMem= 3087007744 cpu: 235.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:35:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:39:36 2018, MaxMem= 3087007744 cpu: 2750.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14757081D+00-3.15095589D-01 2.04880476D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000061118 0.000243468 -0.000067677 2 6 0.000074350 0.000085529 -0.000010506 3 6 0.000114697 0.000014918 -0.000109634 4 6 0.000109746 0.000058094 0.000088535 5 6 0.000197798 -0.000139868 -0.000134319 6 6 0.000202259 -0.000082976 0.000073484 7 6 0.000221386 -0.000197050 -0.000030481 8 8 -0.000586579 -0.000375186 -0.000132154 9 14 -0.000687928 0.000095944 -0.000229741 10 1 -0.000036593 -0.000029099 -0.000004354 11 6 0.000107737 0.000000496 0.000069463 12 6 0.000013315 0.000164212 0.000024489 13 6 -0.000144586 0.000007900 -0.000086452 14 6 -0.000003848 -0.000009096 -0.000011014 15 6 -0.000073005 0.000011087 -0.000114033 16 6 0.000208734 -0.000056544 0.000014478 17 6 0.000135350 -0.000036902 -0.000087307 18 6 0.000287282 -0.000059074 -0.000008388 19 1 -0.000001950 0.000000144 0.000003819 20 1 -0.000012787 -0.000001734 -0.000002892 21 1 0.000020672 -0.000000862 -0.000001828 22 1 0.000010356 -0.000003236 -0.000006225 23 1 0.000028031 -0.000008689 -0.000012512 24 1 -0.000005009 -0.000032575 0.000017238 25 1 -0.000024228 0.000017993 -0.000036351 26 6 0.000341313 -0.000201877 0.000413610 27 6 0.000180134 0.000049087 0.000563264 28 1 0.000016270 -0.000014197 -0.000016855 29 1 0.000001257 0.000005458 -0.000008143 30 1 0.000009308 0.000001217 0.000014749 31 1 0.000014712 0.000020712 0.000052602 32 1 0.000041993 -0.000049912 0.000053711 33 1 -0.000018878 0.000048411 -0.000003130 34 1 -0.000013061 0.000026099 -0.000020303 35 1 0.000032514 -0.000001887 -0.000001498 36 1 0.000006265 -0.000007143 -0.000018122 37 1 0.000014501 -0.000006814 0.000008800 38 1 -0.000014129 -0.000001058 0.000067000 39 8 -0.000948384 0.001546014 0.000924515 40 1 0.000235286 -0.001079424 -0.001240873 41 1 0.000006820 -0.000001581 0.000005036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546014 RMS 0.000274262 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:39:36 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 300 Point Number: 78 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014813 -0.094383 -1.234784 2 6 1.919049 -0.350032 0.577835 3 6 2.965592 -0.820366 1.370765 4 6 0.701181 -0.052234 1.188742 5 6 2.797288 -0.980562 2.738949 6 6 0.525426 -0.224712 2.554836 7 6 1.576854 -0.684554 3.333836 8 8 -1.071125 -0.040003 -1.975993 9 14 -2.529366 0.606255 -1.619413 10 1 -0.234317 0.442185 -1.907149 11 6 1.881914 -1.831804 -1.907917 12 6 3.833558 0.010529 -1.624838 13 6 -2.776424 1.050943 0.169793 14 6 -3.376087 0.157047 1.060961 15 6 -2.367958 2.295767 0.655441 16 6 -3.565276 0.498145 2.393391 17 6 -2.545814 2.638735 1.988994 18 6 -3.149640 1.739441 2.858035 19 1 -3.710917 -0.808958 0.701415 20 1 -1.909353 3.014833 -0.016547 21 1 -4.040368 -0.201742 3.069446 22 1 -2.222547 3.607613 2.348046 23 1 -3.299411 2.007571 3.896534 24 1 3.943573 0.746852 -2.422921 25 1 4.404221 0.379550 -0.772771 26 6 3.080307 -1.981558 -2.846233 27 6 4.275863 -1.372613 -2.115795 28 1 1.449922 -0.810260 4.401595 29 1 3.922342 -1.062961 0.923062 30 1 -0.123405 0.321565 0.593334 31 1 3.250312 -3.025123 -3.115870 32 1 2.898888 -1.429322 -3.773087 33 1 4.531601 -2.008244 -1.263543 34 1 1.944702 -2.547719 -1.086080 35 1 0.923777 -1.968857 -2.406848 36 1 3.620957 -1.339721 3.343223 37 1 -0.431236 0.012516 3.003758 38 1 5.159585 -1.307971 -2.752615 39 8 -3.618521 -0.570206 -1.954255 40 1 -3.391330 -1.184497 -2.653948 41 1 -2.738089 1.820882 -2.436253 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11591 NET REACTION COORDINATE UP TO THIS POINT = 9.07320 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. Point Number 79 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:39:37 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014442 -0.093481 -1.235103 2 6 0 1.919570 -0.349243 0.577598 3 6 0 2.966599 -0.820223 1.369493 4 6 0 0.702141 -0.051759 1.189514 5 6 0 2.799112 -0.981955 2.737529 6 6 0 0.527273 -0.225585 2.555559 7 6 0 1.579023 -0.686555 3.333406 8 8 0 -1.074879 -0.042464 -1.977007 9 14 0 -2.531782 0.606553 -1.620585 10 1 0 -0.237742 0.438948 -1.908261 11 6 0 1.882828 -1.831487 -1.907437 12 6 0 3.833173 0.012237 -1.624698 13 6 0 -2.777928 1.051008 0.168825 14 6 0 -3.376218 0.156910 1.060711 15 6 0 -2.368824 2.295760 0.654162 16 6 0 -3.563264 0.497641 2.393496 17 6 0 -2.544538 2.638365 1.988095 18 6 0 -3.146825 1.738791 2.857857 19 1 0 -3.711453 -0.809110 0.701591 20 1 0 -1.911458 3.015028 -0.018427 21 1 0 -4.036770 -0.202642 3.070229 22 1 0 -2.220436 3.607065 2.346873 23 1 0 -3.294184 2.006363 3.896822 24 1 0 3.942588 0.745573 -2.425517 25 1 0 4.402707 0.385495 -0.773778 26 6 0 3.083886 -1.983551 -2.841937 27 6 0 4.277302 -1.371984 -2.110273 28 1 0 1.452768 -0.813850 4.401023 29 1 0 3.923106 -1.062143 0.920925 30 1 0 -0.122801 0.322695 0.595014 31 1 0 3.255251 -3.027986 -3.107197 32 1 0 2.905170 -1.434690 -3.771131 33 1 0 4.530781 -2.004707 -1.255255 34 1 0 1.942342 -2.546416 -1.084621 35 1 0 0.926268 -1.968647 -2.409276 36 1 0 3.623175 -1.342020 3.340714 37 1 0 -0.428971 0.011211 3.005522 38 1 0 5.162945 -1.308988 -2.744455 39 8 0 -3.623404 -0.567021 -1.954641 40 1 0 -3.409642 -1.177356 -2.667434 41 1 0 -2.737296 1.822172 -2.436828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833112 0.000000 3 C 2.866824 1.394701 0.000000 4 C 2.757289 1.394659 2.398061 0.000000 5 C 4.145709 2.416448 1.387707 2.767472 0.000000 6 C 4.074094 2.422006 2.776807 1.388118 2.401346 7 C 4.627376 2.797183 2.408358 2.401700 1.389585 8 O 3.177566 3.948017 5.304480 3.631080 6.173920 9 Si 4.615928 5.055699 6.419381 4.334546 7.066466 10 H 2.410177 3.384484 4.753629 3.274200 5.729294 11 C 1.868159 2.893751 3.596594 3.761989 4.810092 12 C 1.862993 2.939838 3.226317 4.210374 4.592029 13 C 5.123249 4.918769 6.159764 3.790617 6.467963 14 C 5.864527 5.341813 6.425065 4.085724 6.499495 15 C 5.337678 5.039070 6.219950 3.902342 6.464626 16 C 6.680341 5.837480 6.739767 4.465993 6.541207 17 C 6.215810 5.553699 6.535834 4.291320 6.497921 18 C 6.837267 5.935304 6.792476 4.561138 6.539962 19 H 6.086771 5.651130 6.711378 4.504604 6.823663 20 H 5.153234 5.133259 6.358531 4.206567 6.764661 21 H 7.427312 6.458537 7.233332 5.100699 6.888200 22 H 6.667742 5.993526 6.889229 4.823684 6.812311 23 H 7.676426 6.614330 7.319452 5.247475 6.884930 24 H 2.416370 3.782845 4.219760 4.919826 5.563177 25 H 2.479123 2.920963 2.847766 4.211876 4.095206 26 C 2.701479 3.964822 4.370725 5.065287 5.675803 27 C 2.742449 3.718810 3.759143 5.041167 5.083144 28 H 5.709669 3.879735 3.388494 3.384968 2.146651 29 H 3.038053 2.154125 1.083810 3.386389 2.137719 30 H 2.844352 2.150136 3.383854 1.083594 3.850981 31 H 3.695357 4.747359 4.999830 5.817046 6.209278 32 H 3.003943 4.589232 5.177583 5.601235 6.525249 33 H 3.159930 3.594209 3.277038 4.944632 4.470685 34 H 2.458604 2.755188 3.170414 3.596262 4.217870 35 H 2.465573 3.539850 4.445327 4.083624 5.565134 36 H 5.008490 3.394508 2.142212 3.850308 1.082847 37 H 4.895317 3.397115 3.859763 2.140389 3.388026 38 H 3.697117 4.740952 4.689073 6.079105 5.978864 39 O 5.703270 6.097887 7.385264 5.372294 7.964756 40 H 5.713759 6.294164 7.555182 5.748893 8.234102 41 H 5.262403 5.957198 7.348792 5.337762 8.080156 6 7 8 9 10 6 C 0.000000 7 C 1.386982 0.000000 8 O 4.810880 5.971477 0.000000 9 Si 5.243133 6.566040 1.634267 0.000000 10 H 4.577394 5.660607 0.968133 2.318074 0.000000 11 C 4.933029 5.373044 3.457379 5.051248 3.106717 12 C 5.334799 5.491111 4.920985 6.392643 4.103028 13 C 4.272065 5.658332 2.949687 1.860139 3.337881 14 C 4.197393 5.516429 3.816234 2.846858 4.329477 15 C 4.284841 5.626549 3.750284 2.838035 3.815137 16 C 4.157140 5.359932 5.058168 4.145921 5.437615 17 C 4.237953 5.465228 5.006873 4.141375 5.033918 18 C 4.177218 5.333113 5.553533 4.660116 5.733082 19 H 4.663099 5.910212 3.835903 2.964494 4.520580 20 H 4.803580 6.092616 3.726145 2.958456 3.606797 21 H 4.593028 5.642745 5.854318 4.992346 6.295206 22 H 4.720451 5.817586 5.772980 4.984047 5.663409 23 H 4.624296 5.596195 6.604913 5.743039 6.745192 24 H 6.117078 6.387693 5.098739 6.525696 4.223355 25 H 5.145570 5.098180 5.624487 6.989498 4.777413 26 C 6.225727 6.487039 4.670251 6.303655 4.215858 27 C 6.094828 6.114259 5.516450 7.107604 4.868871 28 H 2.146703 1.082566 6.903860 7.358936 6.650893 29 H 3.860510 3.384650 5.866652 7.135082 5.250735 30 H 2.137040 3.378399 2.766782 3.285216 2.508608 31 H 6.882014 7.055027 5.379656 6.993543 5.065380 32 H 6.866100 7.265867 4.582353 6.192897 4.105935 33 H 5.806519 5.613040 5.982871 7.538697 5.397840 34 H 4.543081 4.807291 4.021163 5.499660 3.787288 35 H 5.277031 5.920156 2.810984 4.383127 2.720745 36 H 3.383416 2.146682 7.213785 8.142169 6.755017 37 H 1.083024 2.150913 5.024507 5.116358 4.936071 38 H 7.124140 7.083242 6.411202 8.008821 5.737763 39 O 6.138941 7.419096 2.602046 1.637226 3.532256 40 H 6.609449 7.819063 2.686222 2.246967 3.640018 41 H 6.306714 7.630198 2.540066 1.478586 2.905247 11 12 13 14 15 11 C 0.000000 12 C 2.698723 0.000000 13 C 5.860229 6.928379 0.000000 14 C 6.357766 7.694652 1.397434 0.000000 15 C 6.455423 6.990883 1.397256 2.398917 0.000000 16 C 7.320026 8.431416 2.423247 1.388308 2.772219 17 C 7.399751 7.786143 2.425678 2.776572 1.388392 18 C 7.794377 8.473173 2.800004 2.405140 2.402451 19 H 6.256857 7.937734 2.148336 1.083764 3.383063 20 H 6.438453 6.678148 2.154810 3.388052 1.085775 21 H 7.903919 9.166489 3.402127 2.145639 3.855053 22 H 8.032047 8.083462 3.404132 3.859225 2.146349 23 H 8.672944 9.233794 3.882935 3.386847 3.384507 24 H 3.339500 1.091359 7.210356 8.128052 7.191760 25 H 3.542596 1.089842 7.272752 7.995578 7.179258 26 C 1.529364 2.454846 7.254936 7.845073 7.763198 27 C 2.446588 1.532677 7.800093 8.424311 8.078702 28 H 6.404467 6.531313 6.268012 5.951400 6.189766 29 H 3.571310 2.764521 7.066464 7.401740 7.136880 30 H 3.863329 4.546783 2.785996 3.290757 2.990167 31 H 2.180500 3.431435 7.985597 8.455259 8.609315 32 H 2.162403 2.749903 7.348439 8.083051 7.830356 33 H 2.732582 2.165920 8.048766 8.518035 8.351313 34 H 1.091646 3.227015 6.065768 6.340150 6.712390 35 H 1.088881 3.604103 5.430101 5.922009 6.198988 36 H 5.550808 5.151060 7.534028 7.512436 7.507000 37 H 5.733857 6.293236 3.826961 3.534089 3.809342 38 H 3.425314 2.183526 8.781472 9.462846 9.015118 39 O 5.649752 7.486318 2.800349 3.110872 4.071281 40 H 5.386624 7.413555 3.661835 3.959854 4.917197 41 H 5.913968 6.863417 2.717678 3.926079 3.148694 16 17 18 19 20 16 C 0.000000 17 C 2.405172 0.000000 18 C 1.389066 1.388694 0.000000 19 H 2.142919 3.860294 3.385275 0.000000 20 H 3.857858 2.137474 3.380521 4.287475 0.000000 21 H 1.082854 3.386605 2.146221 2.466593 4.940663 22 H 3.387311 1.082656 2.147033 4.942943 2.457767 23 H 2.146774 2.145842 1.082940 4.279078 4.272998 24 H 8.923125 8.071272 8.897207 8.413096 6.724163 25 H 8.573266 7.808174 8.486202 8.333270 6.881401 26 C 8.817634 8.739020 9.228501 7.753227 7.609958 27 C 9.233304 8.911623 9.459223 8.487851 7.869082 28 H 5.559744 5.806761 5.482116 6.352558 6.746100 29 H 7.787626 7.527485 7.847347 7.641899 7.179683 30 H 3.886120 3.628748 4.033672 3.764408 3.290025 31 H 9.443507 9.576382 9.964467 8.244103 8.529561 32 H 9.142055 8.913909 9.520562 8.011010 7.555309 33 H 9.224354 9.062979 9.480354 8.555298 8.260141 34 H 7.188552 7.513697 7.733418 6.178526 6.849687 35 H 7.021759 7.253133 7.620885 5.703550 6.213363 36 H 7.478401 7.464163 7.453687 7.813176 7.803836 37 H 3.230323 3.523170 3.223829 4.093375 4.512755 38 H 10.286359 9.868329 10.475072 9.533103 8.727859 39 O 4.476987 5.194575 5.357614 2.668694 4.417098 40 H 5.333125 6.081289 6.253144 3.402502 5.180528 41 H 5.076281 4.503695 5.311154 4.209786 2.820209 21 22 23 24 25 21 H 0.000000 22 H 4.282077 0.000000 23 H 2.472731 2.473363 0.000000 24 H 9.735116 8.303415 9.691874 0.000000 25 H 9.292312 7.998937 9.147887 1.752030 0.000000 26 C 9.424918 9.290563 10.100003 2.891175 3.410125 27 C 9.865534 9.320819 10.238448 2.166901 2.211487 28 H 5.681516 6.103806 5.544490 7.431867 6.076111 29 H 8.289625 7.847161 8.388144 3.803537 2.279844 30 H 4.660668 4.272724 4.877945 5.082305 4.728399 31 H 9.965778 10.185967 10.830330 3.895750 4.291078 32 H 9.824087 9.440397 10.443675 2.764139 3.813112 33 H 9.765254 9.489270 10.191303 3.046232 2.441575 34 H 7.648911 8.183471 8.541884 4.078747 3.840068 35 H 7.601020 7.975668 8.566201 4.057763 4.505826 36 H 7.748942 7.721978 7.705243 6.140805 4.530013 37 H 3.614711 4.071036 3.603400 7.010421 6.145593 38 H 10.939347 10.227586 11.252606 2.410854 2.707915 39 O 5.054993 6.155837 6.400805 7.693430 8.168243 40 H 5.853557 7.031939 7.296496 7.603385 8.189092 41 H 6.009674 5.131938 6.360753 6.766095 7.470570 26 27 28 29 30 26 C 0.000000 27 C 1.527609 0.000000 28 H 7.515931 7.119443 0.000000 29 H 3.963889 3.067510 4.274962 0.000000 30 H 5.235861 5.436122 4.273155 4.288748 0.000000 31 H 1.091134 2.186501 8.032727 4.531703 6.028654 32 H 1.093887 2.155257 8.323401 4.815639 5.596448 33 H 2.147443 1.093456 6.548724 2.448154 5.522330 34 H 2.169816 2.807720 5.773539 3.185703 3.913795 35 H 2.200621 3.416846 6.927549 4.570889 3.921295 36 H 6.239196 5.490176 2.472627 2.454316 4.933809 37 H 7.107181 7.087566 2.483765 4.943501 2.449758 38 H 2.187927 1.091109 8.066500 3.877260 6.461699 39 O 6.912423 7.943132 8.137746 8.090973 4.421149 40 H 6.545709 7.709567 8.587097 8.164483 4.867961 41 H 6.966620 7.714522 8.441650 7.997170 4.275053 31 32 33 34 35 31 H 0.000000 32 H 1.761237 0.000000 33 H 2.470579 3.049125 0.000000 34 H 2.458954 3.062729 2.650015 0.000000 35 H 2.652066 2.460855 3.784914 1.766617 0.000000 36 H 6.674833 7.148598 4.731367 4.884604 6.381877 37 H 7.757290 7.689614 6.842316 5.375301 5.922547 38 H 2.593421 2.483428 1.761072 3.828650 4.300805 39 O 7.395988 6.831893 8.309442 5.970969 4.782340 40 H 6.931019 6.415701 8.107347 5.746595 4.415077 41 H 7.738478 6.650183 8.298558 6.543091 5.271885 36 37 38 39 40 36 H 0.000000 37 H 4.285262 0.000000 38 H 6.277043 8.128634 0.000000 39 O 9.008569 5.928067 8.852924 0.000000 40 H 9.251241 6.517632 8.573944 0.962433 0.000000 41 H 9.156838 6.182809 8.503682 2.593441 3.082595 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3850331 0.1864281 0.1395713 Leave Link 202 at Thu Mar 1 01:39:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.9048951007 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027570997 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.9021380009 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3455 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 186 GePol: Fraction of low-weight points (<1% of avg) = 5.38% GePol: Cavity surface area = 390.557 Ang**2 GePol: Cavity volume = 490.794 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145446368 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.8875933641 Hartrees. Leave Link 301 at Thu Mar 1 01:39:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87887. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 01:39:40 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:39:40 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000044 -0.000018 0.000022 Rot= 1.000000 0.000016 0.000005 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18494629168 Leave Link 401 at Thu Mar 1 01:39:48 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2177. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2006 1718. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-14 for 1067 996. E= -1403.72207099294 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72207099294 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 6.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=1.21D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 E= -1403.72214201312 Delta-E= -0.000071020175 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72214201312 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 6.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.105D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=7.01D-04 DE=-7.10D-05 OVMax= 6.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 1.02D+00 E= -1403.72214435799 Delta-E= -0.000002344867 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72214435799 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-01 0.553D+00 0.519D+00 Coeff: -0.715D-01 0.553D+00 0.519D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=3.94D-04 DE=-2.34D-06 OVMax= 2.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.10D+00 6.00D-01 E= -1403.72214631779 Delta-E= -0.000001959801 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72214631779 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02-0.315D-01 0.647D-01 0.972D+00 Coeff: -0.494D-02-0.315D-01 0.647D-01 0.972D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=5.89D-05 DE=-1.96D-06 OVMax= 7.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.11D+00 6.79D-01 1.09D+00 E= -1403.72214637526 Delta-E= -0.000000057473 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72214637526 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.386D-01-0.112D-01 0.254D+00 0.793D+00 Coeff: 0.241D-02-0.386D-01-0.112D-01 0.254D+00 0.793D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=9.20D-06 DE=-5.75D-08 OVMax= 1.94D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.11D+00 6.87D-01 1.14D+00 9.03D-01 E= -1403.72214637891 Delta-E= -0.000000003651 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72214637891 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.162D-01-0.115D-01 0.337D-01 0.405D+00 0.588D+00 Coeff: 0.161D-02-0.162D-01-0.115D-01 0.337D-01 0.405D+00 0.588D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.45D-06 DE=-3.65D-09 OVMax= 8.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.11D+00 6.88D-01 1.14D+00 9.73D-01 CP: 8.66D-01 E= -1403.72214638015 Delta-E= -0.000000001240 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72214638015 IErMin= 7 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-05 0.186D-02-0.106D-02-0.297D-01-0.145D-01 0.130D+00 Coeff-Com: 0.913D+00 Coeff: -0.730D-05 0.186D-02-0.106D-02-0.297D-01-0.145D-01 0.130D+00 Coeff: 0.913D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.56D-06 DE=-1.24D-09 OVMax= 2.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.11D+00 6.89D-01 1.14D+00 9.99D-01 CP: 9.50D-01 1.05D+00 E= -1403.72214638013 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72214638015 IErMin= 8 ErrMin= 9.56D-08 ErrMax= 9.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.191D-02 0.320D-03-0.148D-01-0.326D-01 0.163D-01 Coeff-Com: 0.371D+00 0.658D+00 Coeff: -0.116D-03 0.191D-02 0.320D-03-0.148D-01-0.326D-01 0.163D-01 Coeff: 0.371D+00 0.658D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=2.50D-07 DE= 1.68D-11 OVMax= 6.75D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72214638 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 KE= 1.398796345070D+03 PE=-6.854822092311D+03 EE= 2.275416007497D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 9477.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54479403D+02 Leave Link 801 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 01:53:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87887. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 01:53:24 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 01:53:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 01:57:13 2018, MaxMem= 3087007744 cpu: 2743.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.13922635D+00-3.15886096D-01 1.94457738D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000125464 0.000261556 -0.000077396 2 6 0.000056765 0.000086944 -0.000027014 3 6 0.000126194 0.000022383 -0.000143871 4 6 0.000114014 0.000050559 0.000081233 5 6 0.000213499 -0.000143786 -0.000136316 6 6 0.000202977 -0.000091402 0.000098817 7 6 0.000259046 -0.000216446 -0.000029831 8 8 -0.000442457 -0.000388852 -0.000138747 9 14 -0.000553669 0.000076922 -0.000315316 10 1 0.000031269 0.000020352 0.000000817 11 6 0.000103258 0.000038732 0.000050452 12 6 -0.000057755 0.000208682 0.000018771 13 6 -0.000138175 0.000006604 -0.000089165 14 6 -0.000003926 -0.000028656 -0.000022178 15 6 -0.000093328 -0.000012509 -0.000148745 16 6 0.000230854 -0.000055045 0.000035984 17 6 0.000147067 -0.000032256 -0.000095128 18 6 0.000320995 -0.000071944 -0.000000458 19 1 0.000001861 -0.000002221 -0.000003671 20 1 0.000004497 0.000000837 -0.000003013 21 1 -0.000002091 0.000000870 0.000000362 22 1 -0.000002062 -0.000000145 0.000000004 23 1 -0.000002374 -0.000000423 -0.000002384 24 1 -0.000000360 0.000009745 -0.000021517 25 1 0.000002065 -0.000000088 0.000000625 26 6 0.000442662 -0.000267869 0.000490446 27 6 0.000180959 0.000042996 0.000646270 28 1 -0.000005513 0.000001989 0.000007506 29 1 0.000000873 -0.000000742 0.000004861 30 1 -0.000006944 0.000001755 -0.000007666 31 1 -0.000002857 0.000007952 0.000005468 32 1 0.000002679 -0.000006359 -0.000008434 33 1 -0.000006446 -0.000003131 0.000005632 34 1 -0.000003638 -0.000010665 0.000010707 35 1 -0.000003711 0.000006474 -0.000005152 36 1 -0.000002056 0.000001811 0.000007731 37 1 -0.000005244 0.000002053 -0.000002647 38 1 0.000003791 -0.000007838 -0.000002731 39 8 -0.000524248 -0.001327473 -0.002108348 40 1 -0.000464295 0.001815897 0.001933605 41 1 0.000001289 0.000002736 -0.000009562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108348 RMS 0.000363079 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 01:57:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 300 Point Number: 79 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014442 -0.093481 -1.235103 2 6 1.919570 -0.349243 0.577598 3 6 2.966599 -0.820223 1.369493 4 6 0.702141 -0.051759 1.189514 5 6 2.799112 -0.981955 2.737529 6 6 0.527273 -0.225585 2.555559 7 6 1.579023 -0.686555 3.333406 8 8 -1.074879 -0.042464 -1.977007 9 14 -2.531782 0.606553 -1.620585 10 1 -0.237742 0.438948 -1.908261 11 6 1.882828 -1.831487 -1.907437 12 6 3.833173 0.012237 -1.624698 13 6 -2.777928 1.051008 0.168825 14 6 -3.376218 0.156910 1.060711 15 6 -2.368824 2.295760 0.654162 16 6 -3.563264 0.497641 2.393496 17 6 -2.544538 2.638365 1.988095 18 6 -3.146825 1.738791 2.857857 19 1 -3.711453 -0.809110 0.701591 20 1 -1.911458 3.015028 -0.018427 21 1 -4.036770 -0.202642 3.070229 22 1 -2.220436 3.607065 2.346873 23 1 -3.294184 2.006363 3.896822 24 1 3.942588 0.745573 -2.425517 25 1 4.402707 0.385495 -0.773778 26 6 3.083886 -1.983551 -2.841937 27 6 4.277302 -1.371984 -2.110273 28 1 1.452768 -0.813850 4.401023 29 1 3.923106 -1.062143 0.920925 30 1 -0.122801 0.322695 0.595014 31 1 3.255251 -3.027986 -3.107197 32 1 2.905170 -1.434690 -3.771131 33 1 4.530781 -2.004707 -1.255255 34 1 1.942342 -2.546416 -1.084621 35 1 0.926268 -1.968647 -2.409276 36 1 3.623175 -1.342020 3.340714 37 1 -0.428971 0.011211 3.005522 38 1 5.162945 -1.308988 -2.744455 39 8 -3.623404 -0.567021 -1.954641 40 1 -3.409642 -1.177356 -2.667434 41 1 -2.737296 1.822172 -2.436828 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11473 NET REACTION COORDINATE UP TO THIS POINT = 9.18793 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. Point Number 80 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 01:57:14 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.014002 -0.092590 -1.235398 2 6 0 1.920260 -0.348422 0.577394 3 6 0 2.967815 -0.819995 1.368322 4 6 0 0.703237 -0.051350 1.190274 5 6 0 2.801110 -0.983135 2.736293 6 6 0 0.529216 -0.226414 2.556315 7 6 0 1.581331 -0.688337 3.333118 8 8 0 -1.078739 -0.045345 -1.977853 9 14 0 -2.534560 0.606950 -1.621505 10 1 0 -0.241203 0.435537 -1.909141 11 6 0 1.883777 -1.831309 -1.906715 12 6 0 3.832834 0.013881 -1.624421 13 6 0 -2.779194 1.051041 0.168087 14 6 0 -3.376112 0.156663 1.060638 15 6 0 -2.369496 2.295723 0.653020 16 6 0 -3.561088 0.497063 2.393813 17 6 0 -2.543162 2.638005 1.987326 18 6 0 -3.143942 1.738125 2.857826 19 1 0 -3.711874 -0.809288 0.701792 20 1 0 -1.913118 3.015123 -0.020098 21 1 0 -4.033786 -0.203284 3.071032 22 1 0 -2.218785 3.606706 2.345835 23 1 0 -3.290014 2.005520 3.897000 24 1 0 3.942132 0.744622 -2.427720 25 1 0 4.401313 0.390463 -0.774225 26 6 0 3.087407 -1.985486 -2.837717 27 6 0 4.278891 -1.371549 -2.104963 28 1 0 1.455486 -0.816605 4.400669 29 1 0 3.924124 -1.061403 0.919119 30 1 0 -0.122107 0.323516 0.596498 31 1 0 3.259509 -3.030480 -3.100113 32 1 0 2.910727 -1.439033 -3.768773 33 1 0 4.530851 -2.001979 -1.247847 34 1 0 1.940298 -2.545388 -1.082890 35 1 0 0.928559 -1.968490 -2.411219 36 1 0 3.625438 -1.343697 3.338795 37 1 0 -0.426767 0.010062 3.007011 38 1 0 5.165705 -1.309906 -2.737657 39 8 0 -3.629963 -0.563490 -1.957859 40 1 0 -3.410555 -1.172253 -2.665196 41 1 0 -2.736671 1.823583 -2.437150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833154 0.000000 3 C 2.866747 1.394747 0.000000 4 C 2.757480 1.394639 2.398088 0.000000 5 C 4.145714 2.416527 1.387714 2.767575 0.000000 6 C 4.074259 2.421986 2.776765 1.388164 2.401358 7 C 4.627468 2.797218 2.408338 2.401787 1.389593 8 O 3.180962 3.951599 5.307689 3.634901 6.177043 9 Si 4.618208 5.058983 6.422722 4.338524 7.070230 10 H 2.412219 3.386647 4.755620 3.276493 5.731349 11 C 1.868360 2.893283 3.594964 3.762083 4.808163 12 C 1.863015 2.938910 3.224921 4.209649 4.590677 13 C 5.123709 4.920457 6.161935 3.793080 6.470962 14 C 5.864063 5.342302 6.426036 4.086706 6.501157 15 C 5.337155 5.039765 6.221434 3.903727 6.467311 16 C 6.678360 5.836043 6.738905 4.464721 6.541089 17 C 6.213682 5.552368 6.535425 4.290341 6.498834 18 C 6.834500 5.932975 6.790888 4.558918 6.539394 19 H 6.087037 5.652327 6.712869 4.506250 6.825568 20 H 5.153359 5.134707 6.360766 4.208750 6.768139 21 H 7.425182 6.456776 7.232009 5.098992 6.887381 22 H 6.665321 5.991837 6.888543 4.822334 6.813108 23 H 7.673081 6.611186 7.316978 5.244343 6.883393 24 H 2.416659 3.783308 4.219865 4.920762 5.563641 25 H 2.478966 2.920351 2.847918 4.210727 4.095261 26 C 2.702347 3.962978 4.366170 5.064569 5.670649 27 C 2.742554 3.715504 3.753245 5.038534 5.076659 28 H 5.709763 3.879774 3.388551 3.384986 2.146762 29 H 3.037945 2.154202 1.083785 3.386421 2.137617 30 H 2.844636 2.150147 3.383925 1.083646 3.851138 31 H 3.695896 4.744585 4.993821 5.815253 6.202047 32 H 3.005830 4.589077 5.174574 5.602752 6.521944 33 H 3.159186 3.589003 3.268718 4.939638 4.461325 34 H 2.458640 2.753835 3.168787 3.594137 4.215186 35 H 2.465714 3.541172 4.445508 4.086190 5.565452 36 H 5.008517 3.394634 2.142311 3.850398 1.082834 37 H 4.895501 3.397070 3.859725 2.140376 3.388056 38 H 3.697549 4.737819 4.682927 6.076695 5.971785 39 O 5.709469 6.105632 7.393236 5.380488 7.973071 40 H 5.712777 6.293702 7.554930 5.748423 8.233872 41 H 5.261637 5.957524 7.349237 5.339153 8.081411 6 7 8 9 10 6 C 0.000000 7 C 1.386990 0.000000 8 O 4.814248 5.974598 0.000000 9 Si 5.247418 6.570130 1.634591 0.000000 10 H 4.579523 5.662686 0.968212 2.317672 0.000000 11 C 4.932460 5.371565 3.459946 5.054518 3.107110 12 C 5.333871 5.489952 4.924630 6.394955 4.105684 13 C 4.275641 5.661893 2.949350 1.860027 3.336933 14 C 4.199451 5.518553 3.814598 2.846903 4.327241 15 C 4.287918 5.629971 3.750752 2.837721 3.815048 16 C 4.156972 5.360218 5.056453 4.145915 5.435148 17 C 4.238885 5.466913 5.006750 4.141125 5.033124 18 C 4.176412 5.333087 5.552442 4.659969 5.731196 19 H 4.665388 5.912404 3.833732 2.964710 4.517977 20 H 4.807335 6.096790 3.727661 2.958038 3.608054 21 H 4.591999 5.642118 5.852221 4.992400 6.292369 22 H 4.721083 5.819193 5.773340 4.983777 5.663212 23 H 4.622282 5.595072 6.603763 5.742874 6.743247 24 H 6.118130 6.388584 5.102507 6.528130 4.226672 25 H 5.144528 5.097684 5.627577 6.990785 4.779438 26 C 6.223685 6.483060 4.675499 6.309232 4.219390 27 C 6.090888 6.108711 5.520795 7.111351 4.871875 28 H 2.146612 1.082569 6.906713 7.362985 6.652843 29 H 3.860442 3.384560 5.869707 7.138121 5.252603 30 H 2.137178 3.378555 2.771008 3.289346 2.510969 31 H 6.878406 7.048999 5.384320 6.999173 5.068202 32 H 6.866497 7.264138 4.589728 6.200642 4.111801 33 H 5.799773 5.604513 5.985719 7.540966 5.399195 34 H 4.540111 4.804021 4.020667 5.500154 3.785176 35 H 5.279271 5.921344 2.813457 4.387452 2.720252 36 H 3.383369 2.146603 7.216769 8.145869 6.757028 37 H 1.083029 2.150945 5.027624 5.120764 4.938017 38 H 7.120191 7.077316 6.416346 8.013377 5.741747 39 O 6.147370 7.427490 2.603386 1.637979 3.533288 40 H 6.609130 7.818752 2.679502 2.241033 3.633373 41 H 6.308978 7.632226 2.540194 1.478621 2.903933 11 12 13 14 15 11 C 0.000000 12 C 2.698748 0.000000 13 C 5.861402 6.928759 0.000000 14 C 6.357959 7.694078 1.397451 0.000000 15 C 6.455615 6.990168 1.397228 2.398959 0.000000 16 C 7.318634 8.429102 2.423243 1.388323 2.772261 17 C 7.398385 7.783577 2.425654 2.776619 1.388413 18 C 7.792283 8.469886 2.799968 2.405163 2.402468 19 H 6.257806 7.937978 2.148385 1.083775 3.383113 20 H 6.439227 6.678119 2.154790 3.388087 1.085774 21 H 7.902277 9.163959 3.402121 2.145643 3.855085 22 H 8.030392 8.080434 3.404126 3.859266 2.146395 23 H 8.670207 9.229718 3.882881 3.386833 3.384521 24 H 3.338217 1.091430 7.211680 8.128409 7.192602 25 H 3.543557 1.089869 7.272138 7.994356 7.177110 26 C 1.529465 2.454632 7.257573 7.846213 7.764779 27 C 2.446887 1.532744 7.800786 8.423511 8.078144 28 H 6.402824 6.530176 6.271791 5.953771 6.193702 29 H 3.569470 2.762999 7.068305 7.402510 7.137980 30 H 3.864314 4.546418 2.787999 3.291172 2.990577 31 H 2.180562 3.431399 7.987858 8.455838 8.610467 32 H 2.162353 2.749452 7.353539 8.086644 7.834629 33 H 2.733174 2.166270 8.047519 8.515217 8.348553 34 H 1.091693 3.228747 6.064062 6.337193 6.709998 35 H 1.088937 3.603285 5.433030 5.924547 6.200826 36 H 5.548561 5.149713 7.537073 7.514172 7.509861 37 H 5.733582 6.292406 3.831062 3.536735 3.813098 38 H 3.425402 2.183632 8.782871 9.462584 9.015348 39 O 5.657853 7.492522 2.801814 3.113581 4.071924 40 H 5.388840 7.413287 3.656385 3.955888 4.911336 41 H 5.915077 6.862504 2.717699 3.927089 3.147520 16 17 18 19 20 16 C 0.000000 17 C 2.405211 0.000000 18 C 1.389084 1.388701 0.000000 19 H 2.142947 3.860352 3.385313 0.000000 20 H 3.857901 2.137504 3.380547 4.287513 0.000000 21 H 1.082846 3.386636 2.146240 2.466611 4.940695 22 H 3.387324 1.082650 2.147009 4.942995 2.457853 23 H 2.146742 2.145852 1.082922 4.279074 4.273031 24 H 8.922263 8.070723 8.895869 8.413815 6.725755 25 H 8.570161 7.804059 8.481678 8.333177 6.879651 26 C 8.816714 8.738479 9.226820 7.755114 7.612511 27 C 9.230167 8.908634 9.455041 8.488012 7.869596 28 H 5.560505 5.809280 5.482859 6.354790 6.750764 29 H 7.786651 7.526783 7.845603 7.643249 7.181475 30 H 3.884205 3.626674 4.030658 3.765735 3.291300 31 H 9.441786 9.575215 9.961969 8.245505 8.531816 32 H 9.143868 8.916267 9.521826 8.015072 7.560526 33 H 9.218806 9.057453 9.473510 8.553720 8.258537 34 H 7.183956 7.509674 7.728339 6.176259 6.848185 35 H 7.023120 7.253953 7.621489 5.706856 6.215222 36 H 7.478473 7.465390 7.453420 7.815083 7.807502 37 H 3.230658 3.524906 3.223584 4.096010 4.516970 38 H 10.283678 9.866006 10.471397 9.533720 8.729303 39 O 4.479571 5.195690 5.359522 2.672240 4.416894 40 H 5.329432 6.075887 6.248613 3.399875 5.174262 41 H 5.077157 4.502968 5.311304 4.211412 2.817827 21 22 23 24 25 21 H 0.000000 22 H 4.282075 0.000000 23 H 2.472698 2.473346 0.000000 24 H 9.733965 8.302726 9.689989 0.000000 25 H 9.289210 7.994041 9.142498 1.752233 0.000000 26 C 9.423426 9.289645 10.097329 2.890007 3.410202 27 C 9.861865 9.317319 10.233108 2.166970 2.211456 28 H 5.681214 6.106414 5.544172 7.432882 6.075726 29 H 8.288270 7.846151 8.385558 3.803075 2.281017 30 H 4.658547 4.270313 4.874226 5.083431 4.727018 31 H 9.963344 10.184414 10.826687 3.894801 4.291424 32 H 9.825288 9.442447 10.444052 2.762348 3.812639 33 H 9.759151 9.483116 10.183096 3.046721 2.442309 34 H 7.643965 8.179388 8.536172 4.079225 3.843317 35 H 7.602361 7.976099 8.566373 4.054982 4.506044 36 H 7.748287 7.723173 7.704047 6.141178 4.530588 37 H 3.613890 4.072386 3.601683 7.011644 6.144331 38 H 10.936000 10.224757 11.247662 2.411281 2.707510 39 O 5.057921 6.156602 6.402715 7.698607 8.173886 40 H 5.850781 7.026323 7.292133 7.602159 8.187988 41 H 6.010888 5.130758 6.360876 6.765402 7.467930 26 27 28 29 30 26 C 0.000000 27 C 1.527573 0.000000 28 H 7.511570 7.113567 0.000000 29 H 3.958263 3.060576 4.274961 0.000000 30 H 5.237014 5.435065 4.273218 4.288831 0.000000 31 H 1.091093 2.186667 8.026050 4.524733 6.029060 32 H 1.093935 2.155154 8.321354 4.811020 5.600024 33 H 2.147438 1.093423 6.539780 2.438964 5.519019 34 H 2.169970 2.809191 5.770022 3.185250 3.912093 35 H 2.200640 3.416850 6.928659 4.570271 3.924737 36 H 6.233031 5.482908 2.472670 2.454330 4.933953 37 H 7.105806 7.084091 2.483654 4.943438 2.449825 38 H 2.187633 1.091118 8.060073 3.869792 6.461085 39 O 6.922376 7.951388 8.145964 8.098713 4.429060 40 H 6.550926 7.712404 8.586693 8.164382 4.867224 41 H 6.970606 7.716044 8.443965 7.997117 4.276584 31 32 33 34 35 31 H 0.000000 32 H 1.761096 0.000000 33 H 2.470833 3.049062 0.000000 34 H 2.458622 3.062634 2.652069 0.000000 35 H 2.652495 2.460137 3.785640 1.766604 0.000000 36 H 6.666234 7.144048 4.721270 4.882116 6.381707 37 H 7.754385 7.690903 6.835942 5.372207 5.925267 38 H 2.593324 2.482901 1.761118 3.829872 4.300430 39 O 7.406457 6.842998 8.316986 5.976730 4.791626 40 H 6.937717 6.422435 8.109455 5.746375 4.418869 41 H 7.743102 6.656650 8.298569 6.541863 5.273936 36 37 38 39 40 36 H 0.000000 37 H 4.285220 0.000000 38 H 6.268718 8.125224 0.000000 39 O 9.016879 5.936275 8.861658 0.000000 40 H 9.251082 6.517269 8.577671 0.958675 0.000000 41 H 9.158037 6.185742 8.506268 2.593416 3.079149 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3848733 0.1863741 0.1395242 Leave Link 202 at Thu Mar 1 01:57:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.7204140450 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027565508 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.7176574941 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3459 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 187 GePol: Fraction of low-weight points (<1% of avg) = 5.41% GePol: Cavity surface area = 390.636 Ang**2 GePol: Cavity volume = 490.901 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145453484 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.7031121457 Hartrees. Leave Link 301 at Thu Mar 1 01:57:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87891. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 01:57:18 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 01:57:18 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000134 -0.000021 0.000111 Rot= 1.000000 0.000025 0.000001 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18495435373 Leave Link 401 at Thu Mar 1 01:57:25 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2131 1580. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-14 for 1059 996. E= -1403.72216809999 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72216809999 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.15D-03 OVMax= 8.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72219895979 Delta-E= -0.000030859796 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72219895979 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.102D+01 Coeff: -0.248D-01 0.102D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.20D-04 DE=-3.09D-05 OVMax= 3.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 9.87D-01 E= -1403.72219996317 Delta-E= -0.000001003379 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72219996317 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.523D+00 0.535D+00 Coeff: -0.580D-01 0.523D+00 0.535D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.48D-04 DE=-1.00D-06 OVMax= 1.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 1.00D+00 1.07D+00 6.01D-01 E= -1403.72220080744 Delta-E= -0.000000844273 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72220080744 IErMin= 4 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.813D-02 0.123D+00 0.880D+00 Coeff: -0.108D-01 0.813D-02 0.123D+00 0.880D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=3.13D-05 DE=-8.44D-07 OVMax= 3.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.06D+00 6.94D-01 9.85D-01 E= -1403.72220083961 Delta-E= -0.000000032167 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72220083961 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.310D-01 0.655D-03 0.251D+00 0.779D+00 Coeff: 0.524D-03-0.310D-01 0.655D-03 0.251D+00 0.779D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=7.10D-06 DE=-3.22D-08 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.33D-08 CP: 1.00D+00 1.06D+00 7.02D-01 1.05D+00 9.12D-01 E= -1403.72220084181 Delta-E= -0.000000002207 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72220084181 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.170D-01-0.124D-01 0.391D-01 0.413D+00 0.575D+00 Coeff: 0.137D-02-0.170D-01-0.124D-01 0.391D-01 0.413D+00 0.575D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=2.31D-06 DE=-2.21D-09 OVMax= 6.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.06D+00 7.04D-01 1.06D+00 9.75D-01 CP: 8.05D-01 E= -1403.72220084271 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72220084271 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 8.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.927D-03-0.313D-02-0.176D-01 0.208D-01 0.131D+00 Coeff-Com: 0.870D+00 Coeff: 0.274D-03-0.927D-03-0.313D-02-0.176D-01 0.208D-01 0.131D+00 Coeff: 0.870D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=9.35D-07 DE=-8.99D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.06D+00 7.05D-01 1.07D+00 1.00D+00 CP: 8.93D-01 1.03D+00 E= -1403.72220084267 Delta-E= 0.000000000041 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72220084271 IErMin= 8 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.159D-02-0.901D-04-0.132D-01-0.380D-01-0.443D-02 Coeff-Com: 0.404D+00 0.650D+00 Coeff: -0.317D-04 0.159D-02-0.901D-04-0.132D-01-0.380D-01-0.443D-02 Coeff: 0.404D+00 0.650D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=1.90D-07 DE= 4.09D-11 OVMax= 6.79D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72220084 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 KE= 1.398800645676D+03 PE=-6.854443535068D+03 EE= 2.275217576404D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 02:10:37 2018, MaxMem= 3087007744 cpu: 9424.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:10:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54743031D+02 Leave Link 801 at Thu Mar 1 02:10:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:10:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:10:38 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:10:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:10:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87891. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 02:10:58 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:10:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:14:48 2018, MaxMem= 3087007744 cpu: 2747.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14658792D+00-3.13668964D-01 2.01606646D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000112103 0.000217800 -0.000078854 2 6 0.000059432 0.000073527 -0.000015994 3 6 0.000108505 0.000020854 -0.000112009 4 6 0.000101955 0.000033883 0.000085426 5 6 0.000187075 -0.000117108 -0.000136858 6 6 0.000192732 -0.000088624 0.000071088 7 6 0.000223636 -0.000181192 -0.000042031 8 8 -0.000583555 -0.000375333 -0.000107750 9 14 -0.000692510 0.000063602 -0.000261451 10 1 -0.000019212 -0.000018963 -0.000001003 11 6 0.000097288 0.000001989 0.000058601 12 6 -0.000025583 0.000163195 0.000012252 13 6 -0.000144684 -0.000005623 -0.000086742 14 6 0.000006591 -0.000014398 -0.000011259 15 6 -0.000070776 0.000000042 -0.000113973 16 6 0.000219148 -0.000053701 0.000004023 17 6 0.000135568 -0.000045543 -0.000092015 18 6 0.000291263 -0.000065753 -0.000032267 19 1 -0.000000231 -0.000000136 0.000004578 20 1 -0.000005370 0.000000948 -0.000003979 21 1 0.000008270 -0.000006115 0.000006896 22 1 0.000006342 0.000001054 -0.000001907 23 1 0.000012335 0.000000456 0.000011875 24 1 -0.000002829 -0.000021901 0.000016094 25 1 -0.000013593 0.000014395 -0.000012890 26 6 0.000349361 -0.000186280 0.000450165 27 6 0.000135376 0.000073126 0.000562774 28 1 0.000010942 -0.000007812 0.000006072 29 1 0.000003205 0.000003029 -0.000005644 30 1 0.000001264 0.000001474 0.000005242 31 1 0.000014831 -0.000017961 0.000025479 32 1 0.000019093 -0.000015503 0.000018075 33 1 -0.000003018 0.000013603 0.000026186 34 1 -0.000008183 0.000019934 -0.000016470 35 1 0.000025683 -0.000003497 0.000003865 36 1 0.000012906 -0.000004937 -0.000003954 37 1 0.000008097 -0.000004383 0.000005934 38 1 0.000018678 0.000002326 0.000018713 39 8 -0.000734350 0.001454636 0.000760173 40 1 0.000163135 -0.000917239 -0.001029976 41 1 0.000003289 -0.000007867 0.000013515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454636 RMS 0.000246828 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:14:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 300 Point Number: 80 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.014002 -0.092590 -1.235398 2 6 1.920260 -0.348422 0.577394 3 6 2.967815 -0.819995 1.368322 4 6 0.703237 -0.051350 1.190274 5 6 2.801110 -0.983135 2.736293 6 6 0.529216 -0.226414 2.556315 7 6 1.581331 -0.688337 3.333118 8 8 -1.078739 -0.045345 -1.977853 9 14 -2.534560 0.606950 -1.621505 10 1 -0.241203 0.435537 -1.909141 11 6 1.883777 -1.831309 -1.906715 12 6 3.832834 0.013881 -1.624421 13 6 -2.779194 1.051041 0.168087 14 6 -3.376112 0.156663 1.060638 15 6 -2.369496 2.295723 0.653020 16 6 -3.561088 0.497063 2.393813 17 6 -2.543162 2.638005 1.987326 18 6 -3.143942 1.738125 2.857826 19 1 -3.711874 -0.809288 0.701792 20 1 -1.913118 3.015123 -0.020098 21 1 -4.033786 -0.203284 3.071032 22 1 -2.218785 3.606706 2.345835 23 1 -3.290014 2.005520 3.897000 24 1 3.942132 0.744622 -2.427720 25 1 4.401313 0.390463 -0.774225 26 6 3.087407 -1.985486 -2.837717 27 6 4.278891 -1.371549 -2.104963 28 1 1.455486 -0.816605 4.400669 29 1 3.924124 -1.061403 0.919119 30 1 -0.122107 0.323516 0.596498 31 1 3.259509 -3.030480 -3.100113 32 1 2.910727 -1.439033 -3.768773 33 1 4.530851 -2.001979 -1.247847 34 1 1.940298 -2.545388 -1.082890 35 1 0.928559 -1.968490 -2.411219 36 1 3.625438 -1.343697 3.338795 37 1 -0.426767 0.010062 3.007011 38 1 5.165705 -1.309906 -2.737657 39 8 -3.629963 -0.563490 -1.957859 40 1 -3.410555 -1.172253 -2.665196 41 1 -2.736671 1.823583 -2.437150 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11257 NET REACTION COORDINATE UP TO THIS POINT = 9.30051 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. Point Number 81 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:14:49 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.013374 -0.091708 -1.235805 2 6 0 1.920742 -0.347684 0.577075 3 6 0 2.968892 -0.819833 1.366911 4 6 0 0.704171 -0.051079 1.191037 5 6 0 2.803114 -0.984471 2.734774 6 6 0 0.531149 -0.227468 2.557059 7 6 0 1.583697 -0.690357 3.332673 8 8 0 -1.082868 -0.048097 -1.978866 9 14 0 -2.537214 0.607522 -1.622756 10 1 0 -0.244815 0.431779 -1.910115 11 6 0 1.884753 -1.831131 -1.906095 12 6 0 3.832272 0.015685 -1.624090 13 6 0 -2.780764 1.051155 0.167050 14 6 0 -3.376142 0.156473 1.060339 15 6 0 -2.370352 2.295710 0.651653 16 6 0 -3.558854 0.496463 2.393902 17 6 0 -2.541755 2.637591 1.986360 18 6 0 -3.140934 1.737405 2.857597 19 1 0 -3.712348 -0.809467 0.701885 20 1 0 -1.915166 3.015302 -0.022068 21 1 0 -4.030188 -0.204164 3.071810 22 1 0 -2.216758 3.606189 2.344610 23 1 0 -3.285008 2.004409 3.897182 24 1 0 3.941324 0.743539 -2.429980 25 1 0 4.399336 0.396286 -0.774730 26 6 0 3.091166 -1.987485 -2.833127 27 6 0 4.280435 -1.370835 -2.099119 28 1 0 1.458619 -0.819870 4.400177 29 1 0 3.924986 -1.060524 0.916874 30 1 0 -0.121626 0.324305 0.598162 31 1 0 3.264530 -3.033262 -3.091712 32 1 0 2.917039 -1.443975 -3.766323 33 1 0 4.530468 -1.998411 -1.239289 34 1 0 1.938043 -2.544113 -1.081182 35 1 0 0.931166 -1.968615 -2.413542 36 1 0 3.627930 -1.345617 3.336292 37 1 0 -0.424432 0.008582 3.008781 38 1 0 5.168998 -1.310692 -2.729565 39 8 0 -3.634845 -0.559887 -1.958670 40 1 0 -3.423377 -1.168043 -2.671884 41 1 0 -2.736160 1.825174 -2.437619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833205 0.000000 3 C 2.866585 1.394770 0.000000 4 C 2.757757 1.394621 2.398098 0.000000 5 C 4.145626 2.416556 1.387673 2.767653 0.000000 6 C 4.074462 2.421932 2.776677 1.388187 2.401345 7 C 4.627526 2.797202 2.408267 2.401842 1.389591 8 O 3.184455 3.955282 5.310985 3.638929 6.180295 9 Si 4.620228 5.062119 6.425936 4.342553 7.074009 10 H 2.414156 3.388704 4.757452 3.278852 5.733291 11 C 1.868535 2.892758 3.593140 3.762258 4.806026 12 C 1.862978 2.937876 3.223291 4.208850 4.589028 13 C 5.124246 4.922299 6.164317 3.795820 6.474309 14 C 5.863510 5.342724 6.427022 4.087679 6.502975 15 C 5.336601 5.040494 6.222999 3.905259 6.470218 16 C 6.676110 5.834331 6.737864 4.463191 6.540948 17 C 6.211330 5.550840 6.534885 4.289233 6.499775 18 C 6.831434 5.930340 6.789078 4.556417 6.538761 19 H 6.087176 5.653364 6.714264 4.507778 6.827482 20 H 5.153649 5.136423 6.363297 4.211324 6.772040 21 H 7.422455 6.454290 7.229996 5.096557 6.885962 22 H 6.662419 5.989674 6.887418 4.820598 6.813626 23 H 7.669037 6.607215 7.313678 5.240401 6.881121 24 H 2.416751 3.783637 4.219733 4.921620 5.563832 25 H 2.478617 2.919640 2.848112 4.209349 4.095245 26 C 2.703154 3.960848 4.361041 5.063724 5.664850 27 C 2.742452 3.711739 3.746613 5.035528 5.069346 28 H 5.709839 3.879771 3.388454 3.385086 2.146701 29 H 3.037580 2.154205 1.083781 3.386413 2.137554 30 H 2.845123 2.150181 3.383981 1.083677 3.851248 31 H 3.696284 4.741107 4.986581 5.812984 6.193415 32 H 3.008115 4.589071 5.171299 5.604673 6.518311 33 H 3.157735 3.582562 3.258811 4.933471 4.450281 34 H 2.458429 2.752166 3.166852 3.591746 4.212167 35 H 2.465972 3.542664 4.445656 4.089188 5.565778 36 H 5.008308 3.394649 2.142251 3.850495 1.082854 37 H 4.895862 3.397051 3.859618 2.140443 3.387962 38 H 3.698000 4.734176 4.675738 6.073913 5.963458 39 O 5.713502 6.110612 7.398405 5.385778 7.978471 40 H 5.725302 6.307799 7.569294 5.762501 8.248323 41 H 5.260881 5.957888 7.349703 5.340726 8.082778 6 7 8 9 10 6 C 0.000000 7 C 1.386975 0.000000 8 O 4.817866 5.977918 0.000000 9 Si 5.251944 6.574395 1.634555 0.000000 10 H 4.581743 5.664757 0.968163 2.317014 0.000000 11 C 4.931909 5.369981 3.462843 5.057776 3.107384 12 C 5.332780 5.488542 4.928340 6.396923 4.108233 13 C 4.279695 5.665912 2.948925 1.859982 3.336057 14 C 4.201726 5.520926 3.812836 2.847147 4.324881 15 C 4.291352 5.633734 3.751090 2.837387 3.815076 16 C 4.156781 5.360566 5.054518 4.146038 5.432459 17 C 4.239929 5.468743 5.006424 4.140884 5.032301 18 C 4.175553 5.333092 5.551128 4.659901 5.729157 19 H 4.667726 5.914670 3.831485 2.965258 4.515199 20 H 4.811643 6.101495 3.729101 2.957457 3.609625 21 H 4.590349 5.640934 5.849818 4.992671 6.289121 22 H 4.721552 5.820656 5.773383 4.983442 5.662872 23 H 4.619552 5.593275 6.602283 5.742840 6.740968 24 H 6.119045 6.389260 5.106143 6.530051 4.229801 25 H 5.143224 5.096997 5.630451 6.991387 4.781056 26 C 6.221370 6.478587 4.681191 6.314880 4.222979 27 C 6.086413 6.102443 5.525316 7.114855 4.874734 28 H 2.146678 1.082581 6.909918 7.367486 6.654930 29 H 3.860352 3.384485 5.872727 7.140877 5.254148 30 H 2.137252 3.378641 2.775561 3.293593 2.513599 31 H 6.874042 7.041812 5.389759 7.005238 5.071309 32 H 6.867133 7.262333 4.598123 6.209057 4.118408 33 H 5.791636 5.594399 5.988342 7.542550 5.399922 34 H 4.536848 4.800426 4.020179 5.500366 3.782583 35 H 5.281901 5.922730 2.816676 4.392207 2.719974 36 H 3.383418 2.146688 7.219839 8.149596 6.758852 37 H 1.083009 2.150815 5.031239 5.125789 4.940333 38 H 7.115575 7.070356 6.422112 8.018121 5.746048 39 O 6.152871 7.432934 2.602869 1.637216 3.532430 40 H 6.623051 7.832859 2.685617 2.244679 3.639090 41 H 6.311533 7.634483 2.540270 1.478600 2.902863 11 12 13 14 15 11 C 0.000000 12 C 2.698719 0.000000 13 C 5.862811 6.929114 0.000000 14 C 6.358248 7.693323 1.397461 0.000000 15 C 6.455913 6.989282 1.397210 2.398952 0.000000 16 C 7.317140 8.426397 2.423217 1.388297 2.772230 17 C 7.396936 7.780614 2.425653 2.776628 1.388418 18 C 7.790042 8.466135 2.799947 2.405162 2.402434 19 H 6.258826 7.938031 2.148444 1.083773 3.383135 20 H 6.440253 6.678115 2.154739 3.388061 1.085774 21 H 7.900196 9.160681 3.402135 2.145659 3.855073 22 H 8.028408 8.076698 3.404125 3.859282 2.146403 23 H 8.666939 9.224703 3.882891 3.386865 3.384511 24 H 3.336594 1.091385 7.212882 8.128486 7.193257 25 H 3.544644 1.089877 7.271151 7.992687 7.174333 26 C 1.529466 2.454322 7.260438 7.847401 7.766442 27 C 2.447125 1.532626 7.801416 8.422471 8.077330 28 H 6.401040 6.528719 6.276342 5.956734 6.198329 29 H 3.567288 2.761037 7.070255 7.403251 7.139042 30 H 3.865588 4.546093 2.790195 3.291451 2.990997 31 H 2.180502 3.431082 7.990467 8.456504 8.611772 32 H 2.162394 2.749076 7.359488 8.090873 7.839659 33 H 2.733572 2.166133 8.045605 8.511539 8.344846 34 H 1.091634 3.230390 6.062275 6.334023 6.707375 35 H 1.088914 3.602373 5.436625 5.927626 6.203218 36 H 5.545901 5.147843 7.540556 7.516200 7.513051 37 H 5.733488 6.291508 3.835974 3.539899 3.817539 38 H 3.425671 2.183618 8.784499 9.462313 9.015573 39 O 5.664344 7.496737 2.800642 3.113602 4.070279 40 H 5.403921 7.425869 3.660237 3.960563 4.914504 41 H 5.916412 6.861514 2.717608 3.928084 3.146239 16 17 18 19 20 16 C 0.000000 17 C 2.405206 0.000000 18 C 1.389103 1.388670 0.000000 19 H 2.142880 3.860360 3.385287 0.000000 20 H 3.857871 2.137536 3.380532 4.287520 0.000000 21 H 1.082863 3.386622 2.146241 2.466568 4.940684 22 H 3.387336 1.082657 2.147000 4.943011 2.457899 23 H 2.146799 2.145831 1.082953 4.279070 4.273043 24 H 8.920962 8.069808 8.894078 8.414221 6.727364 25 H 8.566391 7.799090 8.476324 8.332686 6.877404 26 C 8.815588 8.737767 9.224869 7.757051 7.615333 27 C 9.226511 8.905105 9.450233 8.487953 7.870058 28 H 5.561736 5.812361 5.484077 6.357387 6.756273 29 H 7.785479 7.525861 7.843598 7.644483 7.183408 30 H 3.881863 3.624280 4.027173 3.766893 3.292861 31 H 9.439782 9.573835 9.959091 8.247028 8.534465 32 H 9.146085 8.919135 9.523473 8.019742 7.566691 33 H 9.212036 9.050616 9.465263 8.551360 8.256219 34 H 7.178941 7.505229 7.722784 6.173754 6.846608 35 H 7.024843 7.255167 7.622433 5.710668 6.217731 36 H 7.478719 7.466812 7.453302 7.817112 7.811665 37 H 3.231208 3.527051 3.223518 4.098947 4.522023 38 H 10.280619 9.863295 10.467198 9.534379 8.730988 39 O 4.479568 5.194418 5.358911 2.673359 4.414714 40 H 5.333959 6.079420 6.252724 3.405055 5.176543 41 H 5.077981 4.502155 5.311389 4.213165 2.815195 21 22 23 24 25 21 H 0.000000 22 H 4.282072 0.000000 23 H 2.472717 2.473326 0.000000 24 H 9.732052 8.301413 9.687242 0.000000 25 H 9.285111 7.987894 9.135752 1.752203 0.000000 26 C 9.421369 9.288283 10.093952 2.888561 3.410377 27 C 9.857285 9.312949 10.226624 2.166805 2.211529 28 H 5.680726 6.109317 5.543605 7.433648 6.075073 29 H 8.286247 7.844594 8.382128 3.802150 2.282286 30 H 4.655649 4.267367 4.869628 5.084581 4.725369 31 H 9.960206 10.182358 10.822163 3.893605 4.291618 32 H 9.826553 9.444762 10.444427 2.760469 3.812269 33 H 9.751396 9.475280 10.172884 3.046822 2.442864 34 H 7.638225 8.174634 8.529562 4.079344 3.846794 35 H 7.603776 7.976708 8.566580 4.051802 4.506291 36 H 7.747234 7.724261 7.702337 6.141065 4.530981 37 H 3.612576 4.073859 3.599372 7.012853 6.142801 38 H 10.931851 10.221172 11.241614 2.411804 2.706942 39 O 5.058514 6.155110 6.402266 7.701909 8.177044 40 H 5.855536 7.029539 7.296316 7.612587 8.200071 41 H 6.012198 5.129473 6.361058 6.764525 7.464732 26 27 28 29 30 26 C 0.000000 27 C 1.527542 0.000000 28 H 7.506611 7.106831 0.000000 29 H 3.951838 3.052679 4.274842 0.000000 30 H 5.238334 5.433872 4.273363 4.288869 0.000000 31 H 1.091133 2.186542 8.018031 4.516266 6.029467 32 H 1.093882 2.154940 8.319147 4.805760 5.604376 33 H 2.147563 1.093469 6.529073 2.428020 5.514818 34 H 2.169986 2.810619 5.766122 3.184527 3.910276 35 H 2.200456 3.416695 6.929977 4.569383 3.928895 36 H 6.225900 5.474494 2.472685 2.454201 4.934082 37 H 7.104336 7.080198 2.483586 4.943328 2.449991 38 H 2.187729 1.091157 8.052393 3.860916 6.460471 39 O 6.931229 7.957954 8.151435 8.103730 4.434174 40 H 6.567858 7.727736 8.600532 8.178581 4.880765 41 H 6.974993 7.717621 8.446767 7.996921 4.278360 31 32 33 34 35 31 H 0.000000 32 H 1.761159 0.000000 33 H 2.470827 3.049008 0.000000 34 H 2.457857 3.062469 2.653951 0.000000 35 H 2.652918 2.459462 3.786123 1.766404 0.000000 36 H 6.655782 7.138780 4.709210 4.879159 6.381321 37 H 7.750952 7.692684 6.828261 5.368923 5.928620 38 H 2.593336 2.482730 1.761136 3.831131 4.300227 39 O 7.416383 6.853934 8.322211 5.980319 4.799987 40 H 6.955817 6.440094 8.124376 5.759230 4.435054 41 H 7.748582 6.664192 8.298173 6.540548 5.276618 36 37 38 39 40 36 H 0.000000 37 H 4.285179 0.000000 38 H 6.258652 8.121303 0.000000 39 O 9.022300 5.941841 8.869365 0.000000 40 H 9.265562 6.530549 8.593752 0.960857 0.000000 41 H 9.159346 6.189294 8.509431 2.593366 3.080015 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3847777 0.1863278 0.1394910 Leave Link 202 at Thu Mar 1 02:14:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.5874413860 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027558472 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.5846855388 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3463 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 390.676 Ang**2 GePol: Cavity volume = 490.956 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145449991 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.5701405397 Hartrees. Leave Link 301 at Thu Mar 1 02:14:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40783 LenP2D= 87889. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 02:14:54 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:14:55 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000079 -0.000032 0.000070 Rot= 1.000000 0.000024 0.000003 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18502338682 Leave Link 401 at Thu Mar 1 02:15:02 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2247 88. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 6.97D-14 for 1059 996. E= -1403.72220958205 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72220958205 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=8.62D-04 OVMax= 9.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1403.72224790420 Delta-E= -0.000038322159 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72224790420 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-01 0.108D+01 Coeff: -0.793D-01 0.108D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.12D-04 DE=-3.83D-05 OVMax= 3.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.05D+00 E= -1403.72224933965 Delta-E= -0.000001435445 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72224933965 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-01 0.535D+00 0.533D+00 Coeff: -0.679D-01 0.535D+00 0.533D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.27D-04 DE=-1.44D-06 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 1.10D+00 6.33D-01 E= -1403.72224995436 Delta-E= -0.000000614712 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72224995436 IErMin= 4 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 9.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02-0.459D-01 0.101D+00 0.948D+00 Coeff: -0.254D-02-0.459D-01 0.101D+00 0.948D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=4.64D-05 DE=-6.15D-07 OVMax= 4.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.10D+00 7.32D-01 1.05D+00 E= -1403.72224998510 Delta-E= -0.000000030734 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72224998510 IErMin= 5 ErrMin= 9.98D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.367D-01 0.272D-02 0.248D+00 0.784D+00 Coeff: 0.226D-02-0.367D-01 0.272D-02 0.248D+00 0.784D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.85D-08 MaxDP=3.83D-06 DE=-3.07D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.10D+00 7.41D-01 1.09D+00 9.59D-01 E= -1403.72224998658 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72224998658 IErMin= 6 ErrMin= 8.32D-07 ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.138D-01-0.778D-02 0.336D-01 0.385D+00 0.601D+00 Coeff: 0.131D-02-0.138D-01-0.778D-02 0.336D-01 0.385D+00 0.601D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.37D-06 DE=-1.49D-09 OVMax= 6.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.10D+00 7.43D-01 1.10D+00 1.02D+00 CP: 8.86D-01 E= -1403.72224998700 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72224998700 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-05 0.200D-02-0.282D-02-0.315D-01-0.954D-02 0.183D+00 Coeff-Com: 0.859D+00 Coeff: 0.695D-05 0.200D-02-0.282D-02-0.315D-01-0.954D-02 0.183D+00 Coeff: 0.859D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=7.97D-07 DE=-4.15D-10 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.10D+00 7.43D-01 1.10D+00 1.05D+00 CP: 9.90D-01 1.01D+00 E= -1403.72224998704 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72224998704 IErMin= 8 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.202D-02-0.706D-03-0.172D-01-0.342D-01 0.376D-01 Coeff-Com: 0.391D+00 0.621D+00 Coeff: -0.999D-04 0.202D-02-0.706D-03-0.172D-01-0.342D-01 0.376D-01 Coeff: 0.391D+00 0.621D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.33D-07 DE=-4.00D-11 OVMax= 5.89D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72224999 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398797754426D+03 PE=-6.854182857969D+03 EE= 2.275092713016D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 02:28:11 2018, MaxMem= 3087007744 cpu: 9395.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:28:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55127699D+02 Leave Link 801 at Thu Mar 1 02:28:11 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:28:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:28:12 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:28:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:28:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40783 LenP2D= 87889. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 02:28:32 2018, MaxMem= 3087007744 cpu: 237.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:28:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:32:21 2018, MaxMem= 3087007744 cpu: 2739.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14250320D+00-3.15404439D-01 1.96195079D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000136441 0.000205959 -0.000076703 2 6 0.000048637 0.000067152 -0.000019055 3 6 0.000112374 0.000027141 -0.000125005 4 6 0.000091626 0.000025248 0.000081462 5 6 0.000204767 -0.000109019 -0.000130576 6 6 0.000189731 -0.000092282 0.000085149 7 6 0.000240023 -0.000178268 -0.000025816 8 8 -0.000445303 -0.000344382 -0.000113366 9 14 -0.000466615 0.000134523 -0.000233979 10 1 0.000006749 0.000003304 -0.000002960 11 6 0.000103043 0.000013270 0.000058450 12 6 -0.000047857 0.000183719 0.000036803 13 6 -0.000117443 0.000014181 -0.000075204 14 6 0.000009973 -0.000020543 -0.000016561 15 6 -0.000074529 0.000000625 -0.000121233 16 6 0.000218950 -0.000057496 0.000023867 17 6 0.000137538 -0.000029427 -0.000087102 18 6 0.000293338 -0.000062689 -0.000002126 19 1 0.000001079 -0.000000236 -0.000002767 20 1 -0.000002041 0.000000272 0.000000879 21 1 0.000006552 0.000000839 -0.000005506 22 1 0.000002537 -0.000002425 -0.000001228 23 1 0.000006984 -0.000005119 -0.000008480 24 1 -0.000002945 0.000001372 -0.000010072 25 1 -0.000003627 0.000001995 -0.000011739 26 6 0.000393790 -0.000228609 0.000455544 27 6 0.000167626 0.000054227 0.000596146 28 1 -0.000001970 -0.000002017 -0.000003219 29 1 -0.000004265 0.000001683 0.000001797 30 1 -0.000001035 -0.000001038 0.000001045 31 1 0.000001710 0.000010929 0.000013175 32 1 0.000004990 -0.000011010 -0.000003818 33 1 -0.000015130 0.000013324 -0.000012285 34 1 -0.000003419 -0.000001003 -0.000001421 35 1 0.000001401 0.000000921 -0.000004349 36 1 -0.000004560 0.000000151 -0.000002661 37 1 -0.000001680 -0.000001461 0.000000255 38 1 -0.000006658 0.000000031 0.000015780 39 8 -0.000714095 -0.000299701 -0.000978281 40 1 -0.000198134 0.000683306 0.000712523 41 1 0.000004330 0.000002555 -0.000007364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978281 RMS 0.000193119 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:32:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 300 Point Number: 81 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.013374 -0.091708 -1.235805 2 6 1.920742 -0.347684 0.577075 3 6 2.968892 -0.819833 1.366911 4 6 0.704171 -0.051079 1.191037 5 6 2.803114 -0.984471 2.734774 6 6 0.531149 -0.227468 2.557059 7 6 1.583697 -0.690357 3.332673 8 8 -1.082868 -0.048097 -1.978866 9 14 -2.537214 0.607522 -1.622756 10 1 -0.244815 0.431779 -1.910115 11 6 1.884753 -1.831131 -1.906095 12 6 3.832272 0.015685 -1.624090 13 6 -2.780764 1.051155 0.167050 14 6 -3.376142 0.156473 1.060339 15 6 -2.370352 2.295710 0.651653 16 6 -3.558854 0.496463 2.393902 17 6 -2.541755 2.637591 1.986360 18 6 -3.140934 1.737405 2.857597 19 1 -3.712348 -0.809467 0.701885 20 1 -1.915166 3.015302 -0.022068 21 1 -4.030188 -0.204164 3.071810 22 1 -2.216758 3.606189 2.344610 23 1 -3.285008 2.004409 3.897182 24 1 3.941324 0.743539 -2.429980 25 1 4.399336 0.396286 -0.774730 26 6 3.091166 -1.987485 -2.833127 27 6 4.280435 -1.370835 -2.099119 28 1 1.458619 -0.819870 4.400177 29 1 3.924986 -1.060524 0.916874 30 1 -0.121626 0.324305 0.598162 31 1 3.264530 -3.033262 -3.091712 32 1 2.917039 -1.443975 -3.766323 33 1 4.530468 -1.998411 -1.239289 34 1 1.938043 -2.544113 -1.081182 35 1 0.931166 -1.968615 -2.413542 36 1 3.627930 -1.345617 3.336292 37 1 -0.424432 0.008582 3.008781 38 1 5.168998 -1.310692 -2.729565 39 8 -3.634845 -0.559887 -1.958670 40 1 -3.423377 -1.168043 -2.671884 41 1 -2.736160 1.825174 -2.437619 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11490 NET REACTION COORDINATE UP TO THIS POINT = 9.41541 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. Point Number 82 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:32:21 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012834 -0.090928 -1.236067 2 6 0 1.921374 -0.346932 0.576900 3 6 0 2.970139 -0.819538 1.365710 4 6 0 0.705211 -0.050893 1.191868 5 6 0 2.805265 -0.985497 2.733501 6 6 0 0.533159 -0.228438 2.557884 7 6 0 1.586176 -0.692050 3.332404 8 8 0 -1.086934 -0.051140 -1.979735 9 14 0 -2.540019 0.607884 -1.623909 10 1 0 -0.248494 0.428156 -1.910986 11 6 0 1.885904 -1.831158 -1.905133 12 6 0 3.831906 0.017309 -1.623407 13 6 0 -2.782006 1.051245 0.166156 14 6 0 -3.375888 0.156250 1.060139 15 6 0 -2.370945 2.295707 0.650429 16 6 0 -3.556463 0.495836 2.394090 17 6 0 -2.540234 2.637200 1.985523 18 6 0 -3.137874 1.736687 2.857471 19 1 0 -3.712645 -0.809601 0.701939 20 1 0 -1.916746 3.015485 -0.023734 21 1 0 -4.027058 -0.204868 3.072403 22 1 0 -2.214992 3.605794 2.343546 23 1 0 -3.280804 2.003514 3.897233 24 1 0 3.941077 0.742847 -2.431346 25 1 0 4.397801 0.400767 -0.774613 26 6 0 3.094686 -1.989159 -2.828785 27 6 0 4.282049 -1.370116 -2.093808 28 1 0 1.461543 -0.822364 4.399853 29 1 0 3.925992 -1.059732 0.914998 30 1 0 -0.121086 0.324687 0.599736 31 1 0 3.268768 -3.035274 -3.085116 32 1 0 2.922219 -1.447692 -3.763496 33 1 0 4.530948 -1.995672 -1.232399 34 1 0 1.936665 -2.543202 -1.079296 35 1 0 0.933624 -1.969062 -2.414979 36 1 0 3.630388 -1.347007 3.334332 37 1 0 -0.422179 0.007203 3.010357 38 1 0 5.171432 -1.310819 -2.723083 39 8 0 -3.641631 -0.556054 -1.961500 40 1 0 -3.430285 -1.163610 -2.673415 41 1 0 -2.735403 1.826596 -2.438105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833236 0.000000 3 C 2.866452 1.394807 0.000000 4 C 2.757961 1.394588 2.398111 0.000000 5 C 4.145560 2.416600 1.387652 2.767733 0.000000 6 C 4.074605 2.421874 2.776607 1.388209 2.401342 7 C 4.627560 2.797188 2.408214 2.401890 1.389595 8 O 3.187975 3.959014 5.314346 3.642918 6.183594 9 Si 4.622469 5.065497 6.429400 4.346735 7.077990 10 H 2.416313 3.390968 4.759525 3.281272 5.735427 11 C 1.868732 2.892174 3.591288 3.762285 4.803883 12 C 1.863000 2.936691 3.221455 4.207926 4.587184 13 C 5.124576 4.923961 6.166517 3.798352 6.477436 14 C 5.862762 5.343004 6.427876 4.088475 6.504643 15 C 5.335954 5.041125 6.224432 3.906715 6.472916 16 C 6.673785 5.832592 6.736788 4.461627 6.540729 17 C 6.209006 5.549343 6.534326 4.288199 6.500597 18 C 6.828398 5.927770 6.787301 4.554007 6.538085 19 H 6.087156 5.654367 6.715675 4.509226 6.829447 20 H 5.153751 5.137876 6.365501 4.213671 6.775514 21 H 7.419986 6.452252 7.228512 5.094555 6.885121 22 H 6.659872 5.987871 6.886604 4.819264 6.814323 23 H 7.665511 6.603928 7.311124 5.237166 6.879586 24 H 2.417022 3.783697 4.219170 4.922248 5.563531 25 H 2.478462 2.918619 2.847515 4.207881 4.094479 26 C 2.703782 3.958821 4.356295 5.062817 5.659516 27 C 2.742513 3.708419 3.740655 5.032870 5.062779 28 H 5.709861 3.879748 3.388495 3.385022 2.146842 29 H 3.037406 2.154272 1.083738 3.386420 2.137403 30 H 2.845439 2.150171 3.384027 1.083719 3.851372 31 H 3.696691 4.738461 4.980814 5.811277 6.186496 32 H 3.009267 4.588290 5.167748 5.605515 6.514466 33 H 3.157367 3.577959 3.251090 4.929047 4.441486 34 H 2.458460 2.750786 3.164986 3.589745 4.209315 35 H 2.466154 3.543769 4.445493 4.091564 5.565725 36 H 5.008269 3.394747 2.142341 3.850548 1.082827 37 H 4.896022 3.396964 3.859558 2.140394 3.387994 38 H 3.698120 4.730946 4.669612 6.071358 5.956416 39 O 5.719752 6.118352 7.406433 5.393881 7.986860 40 H 5.730982 6.314409 7.576169 5.768958 8.255214 41 H 5.259994 5.958191 7.350118 5.342236 8.084081 6 7 8 9 10 6 C 0.000000 7 C 1.386961 0.000000 8 O 4.821423 5.981229 0.000000 9 Si 5.256543 6.578780 1.634741 0.000000 10 H 4.583983 5.666923 0.968211 2.316420 0.000000 11 C 4.931242 5.368351 3.465804 5.061304 3.108084 12 C 5.331539 5.486944 4.932205 6.399234 4.111102 13 C 4.283488 5.669675 2.948451 1.859962 3.334883 14 C 4.203793 5.523122 3.810926 2.847238 4.322281 15 C 4.294591 5.637240 3.751551 2.837243 3.814891 16 C 4.156491 5.360806 5.052534 4.146086 5.429634 17 C 4.240899 5.470398 5.006248 4.140788 5.031375 18 C 4.174680 5.333007 5.549886 4.659870 5.727037 19 H 4.670026 5.916981 3.828968 2.965448 4.512180 20 H 4.815581 6.105730 3.730779 2.957292 3.610964 21 H 4.589212 5.640332 5.847398 4.992714 6.285892 22 H 4.722247 5.822214 5.773771 4.983353 5.662645 23 H 4.617552 5.592190 6.601016 5.742783 6.738848 24 H 6.119617 6.389468 5.110310 6.532593 4.233475 25 H 5.141682 5.095789 5.633726 6.992678 4.783321 26 C 6.219144 6.474437 4.686443 6.320305 4.226419 27 C 6.082420 6.096825 5.529800 7.118560 4.877809 28 H 2.146508 1.082573 6.912935 7.371826 6.656930 29 H 3.860238 3.384343 5.875897 7.143968 5.256076 30 H 2.137364 3.378752 2.779888 3.297883 2.516082 31 H 6.870613 7.036077 5.394355 7.010686 5.073959 32 H 6.866879 7.260014 4.604940 6.216049 4.123592 33 H 5.785471 5.586461 5.991688 7.545221 5.401712 34 H 4.533987 4.797156 4.020363 5.501513 3.780952 35 H 5.283892 5.923597 2.819667 4.396890 2.719939 36 H 3.383326 2.146573 7.222998 8.153506 6.760939 37 H 1.083019 2.150851 5.034513 5.130544 4.942367 38 H 7.111521 7.064408 6.427014 8.022224 5.749707 39 O 6.161252 7.441362 2.604179 1.637763 3.533355 40 H 6.629474 7.839458 2.685158 2.243262 3.638517 41 H 6.313997 7.636647 2.540363 1.478631 2.901414 11 12 13 14 15 11 C 0.000000 12 C 2.698726 0.000000 13 C 5.864116 6.929314 0.000000 14 C 6.358387 7.692400 1.397469 0.000000 15 C 6.456212 6.988332 1.397204 2.398969 0.000000 16 C 7.315571 8.423614 2.423212 1.388291 2.772245 17 C 7.395547 7.777684 2.425656 2.776647 1.388435 18 C 7.787827 8.462408 2.799938 2.405168 2.402439 19 H 6.259725 7.937963 2.148464 1.083780 3.383157 20 H 6.441254 6.677949 2.154756 3.388083 1.085760 21 H 7.898342 9.157691 3.402095 2.145608 3.855067 22 H 8.026772 8.073346 3.404153 3.859296 2.146461 23 H 8.664123 9.220256 3.882854 3.386817 3.384517 24 H 3.335587 1.091370 7.214012 8.128502 7.193770 25 H 3.545306 1.089830 7.270337 7.991017 7.171992 26 C 1.529461 2.454046 7.262867 7.848238 7.767762 27 C 2.447380 1.532597 7.802006 8.421471 8.076597 28 H 6.399265 6.527123 6.280312 5.959204 6.202299 29 H 3.565136 2.759052 7.072074 7.403859 7.140055 30 H 3.866528 4.545656 2.792199 3.291516 2.991547 31 H 2.180498 3.431032 7.992638 8.456975 8.612782 32 H 2.162061 2.748407 7.363764 8.093592 7.843045 33 H 2.734209 2.166481 8.044810 8.509087 8.342488 34 H 1.091600 3.231750 6.061110 6.331465 6.705408 35 H 1.088943 3.601707 5.439708 5.930033 6.205253 36 H 5.543430 5.145983 7.543722 7.517954 7.515896 37 H 5.733137 6.290398 3.840350 3.542592 3.821543 38 H 3.425564 2.183470 8.785455 9.461593 9.015268 39 O 5.672980 7.503120 2.801657 3.115814 4.070547 40 H 5.412738 7.432126 3.659099 3.960356 4.912944 41 H 5.917744 6.860524 2.717630 3.929121 3.145145 16 17 18 19 20 16 C 0.000000 17 C 2.405221 0.000000 18 C 1.389118 1.388665 0.000000 19 H 2.142880 3.860385 3.385301 0.000000 20 H 3.857872 2.137511 3.380506 4.287556 0.000000 21 H 1.082846 3.386637 2.146272 2.466507 4.940664 22 H 3.387320 1.082653 2.146949 4.943031 2.457932 23 H 2.146746 2.145842 1.082927 4.279019 4.273023 24 H 8.919583 8.068748 8.892179 8.414691 6.728712 25 H 8.562712 7.794634 8.471311 8.332139 6.875614 26 C 8.814273 8.736881 9.222810 7.758681 7.617691 27 C 9.223084 8.901857 9.445773 8.487963 7.870436 28 H 5.562475 5.814791 5.484735 6.359792 6.760920 29 H 7.784256 7.524986 7.841642 7.645701 7.185137 30 H 3.879538 3.622210 4.023943 3.767805 3.294466 31 H 9.437914 9.572505 9.956456 8.248366 8.536586 32 H 9.146939 8.920536 9.523770 8.023010 7.571086 33 H 9.206805 9.045449 9.458772 8.550162 8.255018 34 H 7.174582 7.501487 7.717936 6.171943 6.845582 35 H 7.025935 7.256016 7.622887 5.713786 6.219998 36 H 7.478700 7.467916 7.452914 7.819107 7.815282 37 H 3.231452 3.528927 3.223272 4.101601 4.526499 38 H 10.277433 9.860407 10.463003 9.534612 8.731876 39 O 4.481617 5.195088 5.360309 2.676421 4.414302 40 H 5.333788 6.078162 6.252034 3.405593 5.174596 41 H 5.078894 4.501517 5.311609 4.214784 2.812978 21 22 23 24 25 21 H 0.000000 22 H 4.282051 0.000000 23 H 2.472689 2.473297 0.000000 24 H 9.730395 8.300195 9.684821 0.000000 25 H 9.281411 7.982741 9.129947 1.752250 0.000000 26 C 9.419498 9.287044 10.090968 2.887593 3.410202 27 C 9.853365 9.309207 10.221091 2.166750 2.211266 28 H 5.680508 6.111784 5.543291 7.433926 6.073941 29 H 8.284697 7.843441 8.379446 3.800991 2.282640 30 H 4.653077 4.265089 4.865775 5.085615 4.723872 31 H 9.957676 10.180657 10.818479 3.892764 4.291796 32 H 9.826830 9.445878 10.443902 2.758832 3.811504 33 H 9.745654 9.469505 10.165141 3.047115 2.443403 34 H 7.633506 8.170817 8.524110 4.079684 3.849282 35 H 7.604743 7.977241 8.566609 4.049629 4.506375 36 H 7.746585 7.725307 7.701132 6.140607 4.530680 37 H 3.611645 4.075374 3.597714 7.013651 6.141099 38 H 10.928084 10.217782 11.236267 2.411727 2.706394 39 O 5.060836 6.155460 6.403619 7.707487 8.182706 40 H 5.855745 7.028090 7.295645 7.617752 8.205587 41 H 6.013395 5.128407 6.361231 6.763870 7.462090 26 27 28 29 30 26 C 0.000000 27 C 1.527494 0.000000 28 H 7.502118 7.100909 0.000000 29 H 3.945987 3.045657 4.274818 0.000000 30 H 5.239258 5.432783 4.273328 4.288921 0.000000 31 H 1.091039 2.186820 8.011729 4.509504 6.029808 32 H 1.093900 2.154766 8.316542 4.800665 5.607212 33 H 2.147403 1.093296 6.520749 2.419354 5.512006 34 H 2.169951 2.811794 5.762647 3.183601 3.908743 35 H 2.200415 3.416700 6.930769 4.568358 3.932201 36 H 6.219593 5.467165 2.472746 2.454197 4.934180 37 H 7.102773 7.076671 2.483403 4.943225 2.450009 38 H 2.187280 1.091103 8.045998 3.853544 6.459625 39 O 6.941465 7.966486 8.159664 8.111526 4.441832 40 H 6.578823 7.736839 8.606832 8.185494 4.886649 41 H 6.978721 7.718946 8.449202 7.996772 4.280054 31 32 33 34 35 31 H 0.000000 32 H 1.760884 0.000000 33 H 2.471119 3.048728 0.000000 34 H 2.457630 3.062089 2.655849 0.000000 35 H 2.653071 2.458624 3.786812 1.766289 0.000000 36 H 6.647580 7.133779 4.699660 4.876442 6.380757 37 H 7.748197 7.693296 6.822460 5.366002 5.931113 38 H 2.593249 2.481965 1.761074 3.832038 4.299677 39 O 7.427157 6.864862 8.330375 5.987022 4.809906 40 H 6.967778 6.451611 8.133270 5.766164 4.445137 41 H 7.752836 6.669805 8.298392 6.539855 5.279139 36 37 38 39 40 36 H 0.000000 37 H 4.285108 0.000000 38 H 6.250472 8.117758 0.000000 39 O 9.030708 5.949915 8.878049 0.000000 40 H 9.272527 6.536418 8.603119 0.959487 0.000000 41 H 9.160571 6.192489 8.511323 2.593342 3.078890 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3846134 0.1862775 0.1394445 Leave Link 202 at Thu Mar 1 02:32:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.3996047616 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027551135 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.3968496481 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 390.750 Ang**2 GePol: Cavity volume = 491.055 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145457669 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.3823038813 Hartrees. Leave Link 301 at Thu Mar 1 02:32:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40786 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 02:32:25 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:32:25 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 -0.000021 0.000092 Rot= 1.000000 0.000025 0.000001 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18509169503 Leave Link 401 at Thu Mar 1 02:32:33 2018, MaxMem= 3087007744 cpu: 88.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2235 538. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-14 for 1063 996. E= -1403.72227592143 DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72227592143 IErMin= 1 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=7.34D-04 OVMax= 6.27D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1403.72229757803 Delta-E= -0.000021656600 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72229757803 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-01 0.110D+01 Coeff: -0.974D-01 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=6.20D-05 DE=-2.17D-05 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 E= -1403.72229850457 Delta-E= -0.000000926548 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72229850457 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.397D+00 0.654D+00 Coeff: -0.510D-01 0.397D+00 0.654D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=5.53D-05 DE=-9.27D-07 OVMax= 6.75D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.60D-07 CP: 1.00D+00 1.10D+00 8.51D-01 E= -1403.72229860818 Delta-E= -0.000000103608 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72229860818 IErMin= 4 ErrMin= 5.99D-06 ErrMax= 5.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02-0.442D-01 0.302D+00 0.746D+00 Coeff: -0.335D-02-0.442D-01 0.302D+00 0.746D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.75D-05 DE=-1.04D-07 OVMax= 2.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.10D+00 9.90D-01 8.26D-01 E= -1403.72229863558 Delta-E= -0.000000027395 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72229863558 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.389D-01 0.600D-01 0.247D+00 0.730D+00 Coeff: 0.196D-02-0.389D-01 0.600D-01 0.247D+00 0.730D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=2.22D-06 DE=-2.74D-08 OVMax= 9.87D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 1.10D+00 1.00D+00 8.84D-01 9.52D-01 E= -1403.72229863685 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72229863685 IErMin= 6 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.129D-01-0.127D-02 0.390D-01 0.321D+00 0.653D+00 Coeff: 0.115D-02-0.129D-01-0.127D-02 0.390D-01 0.321D+00 0.653D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=9.86D-07 DE=-1.27D-09 OVMax= 3.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.10D+00 1.01D+00 8.94D-01 9.99D-01 CP: 9.45D-01 E= -1403.72229863708 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72229863708 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03 0.106D-02-0.942D-02-0.230D-01 0.711D-02 0.234D+00 Coeff-Com: 0.790D+00 Coeff: 0.138D-03 0.106D-02-0.942D-02-0.230D-01 0.711D-02 0.234D+00 Coeff: 0.790D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=8.99D-07 DE=-2.35D-10 OVMax= 1.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.76D-09 CP: 1.00D+00 1.10D+00 1.01D+00 8.98D-01 1.04D+00 CP: 1.04D+00 9.29D-01 E= -1403.72229863709 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72229863709 IErMin= 8 ErrMin= 7.18D-08 ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-04 0.217D-02-0.456D-02-0.163D-01-0.367D-01 0.334D-01 Coeff-Com: 0.381D+00 0.641D+00 Coeff: -0.770D-04 0.217D-02-0.456D-02-0.163D-01-0.367D-01 0.334D-01 Coeff: 0.381D+00 0.641D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=1.43D-07 DE=-4.09D-12 OVMax= 5.58D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72229864 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398799097236D+03 PE=-6.853802775157D+03 EE= 2.274899075402D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 02:45:38 2018, MaxMem= 3087007744 cpu: 9349.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 02:45:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55367506D+02 Leave Link 801 at Thu Mar 1 02:45:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 02:45:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 02:45:39 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 02:45:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 02:45:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40786 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 02:45:59 2018, MaxMem= 3087007744 cpu: 235.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 02:45:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 02:49:48 2018, MaxMem= 3087007744 cpu: 2739.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14529491D+00-3.14821870D-01 1.98805297D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000117985 0.000149030 -0.000053567 2 6 0.000041441 0.000056795 -0.000013421 3 6 0.000094470 0.000023291 -0.000098166 4 6 0.000079626 0.000009952 0.000071071 5 6 0.000168399 -0.000082845 -0.000109873 6 6 0.000160156 -0.000083133 0.000065049 7 6 0.000201912 -0.000140893 -0.000028542 8 8 -0.000493529 -0.000334590 -0.000096868 9 14 -0.000610464 0.000033798 -0.000266525 10 1 -0.000026437 -0.000025598 -0.000005432 11 6 0.000089576 0.000007084 0.000074250 12 6 -0.000048183 0.000129954 0.000047645 13 6 -0.000116929 -0.000002351 -0.000083340 14 6 0.000016404 -0.000015455 -0.000018872 15 6 -0.000052616 -0.000002546 -0.000102376 16 6 0.000196995 -0.000048932 -0.000002940 17 6 0.000123182 -0.000041152 -0.000079025 18 6 0.000252347 -0.000061204 -0.000030595 19 1 -0.000001013 -0.000001451 0.000004698 20 1 -0.000010812 0.000002145 -0.000012364 21 1 0.000019725 -0.000009999 0.000010651 22 1 0.000013006 -0.000001028 -0.000006857 23 1 0.000029251 -0.000003321 0.000012485 24 1 -0.000002151 0.000001280 -0.000016205 25 1 -0.000004360 0.000040560 0.000014550 26 6 0.000290748 -0.000115406 0.000368049 27 6 0.000093060 0.000075440 0.000418634 28 1 0.000021552 -0.000018674 0.000004020 29 1 0.000008308 0.000005746 -0.000013148 30 1 0.000002227 0.000004105 0.000009512 31 1 0.000037608 -0.000050089 0.000041724 32 1 0.000029561 -0.000009080 -0.000005492 33 1 0.000010107 -0.000002291 0.000086863 34 1 -0.000010688 0.000001239 0.000020229 35 1 0.000015859 -0.000003373 -0.000008360 36 1 0.000020470 -0.000010399 -0.000011973 37 1 0.000016258 -0.000009789 0.000011066 38 1 0.000050165 -0.000001397 0.000021524 39 8 -0.000646667 0.000824060 0.000142865 40 1 0.000052054 -0.000285130 -0.000367035 41 1 0.000007365 -0.000004354 0.000006092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824060 RMS 0.000156644 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 02:49:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 300 Point Number: 82 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012834 -0.090928 -1.236067 2 6 1.921374 -0.346932 0.576900 3 6 2.970139 -0.819538 1.365710 4 6 0.705211 -0.050893 1.191868 5 6 2.805265 -0.985497 2.733501 6 6 0.533159 -0.228438 2.557884 7 6 1.586176 -0.692050 3.332404 8 8 -1.086934 -0.051140 -1.979735 9 14 -2.540019 0.607884 -1.623909 10 1 -0.248494 0.428156 -1.910986 11 6 1.885904 -1.831158 -1.905133 12 6 3.831906 0.017309 -1.623407 13 6 -2.782006 1.051245 0.166156 14 6 -3.375888 0.156250 1.060139 15 6 -2.370945 2.295707 0.650429 16 6 -3.556463 0.495836 2.394090 17 6 -2.540234 2.637200 1.985523 18 6 -3.137874 1.736687 2.857471 19 1 -3.712645 -0.809601 0.701939 20 1 -1.916746 3.015485 -0.023734 21 1 -4.027058 -0.204868 3.072403 22 1 -2.214992 3.605794 2.343546 23 1 -3.280804 2.003514 3.897233 24 1 3.941077 0.742847 -2.431346 25 1 4.397801 0.400767 -0.774613 26 6 3.094686 -1.989159 -2.828785 27 6 4.282049 -1.370116 -2.093808 28 1 1.461543 -0.822364 4.399853 29 1 3.925992 -1.059732 0.914998 30 1 -0.121086 0.324687 0.599736 31 1 3.268768 -3.035274 -3.085116 32 1 2.922219 -1.447692 -3.763496 33 1 4.530948 -1.995672 -1.232399 34 1 1.936665 -2.543202 -1.079296 35 1 0.933624 -1.969062 -2.414979 36 1 3.630388 -1.347007 3.334332 37 1 -0.422179 0.007203 3.010357 38 1 5.171432 -1.310819 -2.723083 39 8 -3.641631 -0.556054 -1.961500 40 1 -3.430285 -1.163610 -2.673415 41 1 -2.735403 1.826596 -2.438105 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11536 NET REACTION COORDINATE UP TO THIS POINT = 9.53077 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. Point Number 83 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 02:49:48 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012175 -0.090218 -1.236350 2 6 0 1.921842 -0.346272 0.576691 3 6 0 2.971295 -0.819253 1.364406 4 6 0 0.706109 -0.050814 1.192728 5 6 0 2.807426 -0.986554 2.732119 6 6 0 0.535135 -0.229542 2.558753 7 6 0 1.588691 -0.693856 3.332105 8 8 0 -1.091285 -0.054182 -1.980719 9 14 0 -2.542881 0.608467 -1.625182 10 1 0 -0.252301 0.424139 -1.912012 11 6 0 1.887040 -1.831163 -1.904277 12 6 0 3.831338 0.019135 -1.622881 13 6 0 -2.783464 1.051371 0.165107 14 6 0 -3.375725 0.156024 1.059829 15 6 0 -2.371673 2.295697 0.649055 16 6 0 -3.554028 0.495179 2.394173 17 6 0 -2.538686 2.636763 1.984554 18 6 0 -3.134712 1.735925 2.857234 19 1 0 -3.712919 -0.809821 0.702024 20 1 0 -1.918673 3.015686 -0.025697 21 1 0 -4.023308 -0.205807 3.073150 22 1 0 -2.212883 3.605268 2.342330 23 1 0 -3.275752 2.002380 3.897396 24 1 0 3.940300 0.742055 -2.433243 25 1 0 4.395876 0.406316 -0.774768 26 6 0 3.098375 -1.990936 -2.824384 27 6 0 4.283618 -1.369296 -2.088219 28 1 0 1.464814 -0.825280 4.399529 29 1 0 3.926932 -1.058727 0.912872 30 1 0 -0.120704 0.325102 0.601456 31 1 0 3.273725 -3.037786 -3.077339 32 1 0 2.928048 -1.452086 -3.761081 33 1 0 4.530729 -1.992289 -1.224236 34 1 0 1.935024 -2.542178 -1.077375 35 1 0 0.936223 -1.969557 -2.416752 36 1 0 3.633057 -1.348497 3.332019 37 1 0 -0.419843 0.005597 3.012216 38 1 0 5.174670 -1.311333 -2.715495 39 8 0 -3.647252 -0.552129 -1.963224 40 1 0 -3.439214 -1.159118 -2.677535 41 1 0 -2.734691 1.828203 -2.438642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833259 0.000000 3 C 2.866240 1.394832 0.000000 4 C 2.758220 1.394563 2.398132 0.000000 5 C 4.145430 2.416629 1.387618 2.767828 0.000000 6 C 4.074783 2.421808 2.776526 1.388236 2.401340 7 C 4.627580 2.797162 2.408144 2.401955 1.389594 8 O 3.191684 3.962902 5.317870 3.647109 6.187093 9 Si 4.624703 5.068877 6.432896 4.351000 7.082087 10 H 2.418457 3.393240 4.761566 3.283831 5.737591 11 C 1.868871 2.891593 3.589409 3.762404 4.801733 12 C 1.862987 2.935611 3.219697 4.207090 4.585393 13 C 5.124983 4.925719 6.168857 3.801044 6.480798 14 C 5.861956 5.343214 6.428731 4.089231 6.506412 15 C 5.335304 5.041777 6.225910 3.908253 6.475755 16 C 6.671282 5.830646 6.735576 4.459859 6.540477 17 C 6.206527 5.547692 6.533645 4.287044 6.501400 18 C 6.825149 5.924960 6.785336 4.551364 6.537320 19 H 6.087020 5.655185 6.716960 4.510508 6.831356 20 H 5.154016 5.139571 6.367961 4.216333 6.779343 21 H 7.417021 6.449562 7.226381 5.091895 6.883662 22 H 6.656927 5.985658 6.885377 4.817575 6.814710 23 H 7.661363 6.599866 7.307752 5.233168 6.877257 24 H 2.417209 3.783957 4.218862 4.923038 5.563494 25 H 2.478232 2.917820 2.847370 4.206470 4.094083 26 C 2.704517 3.956824 4.351431 5.062035 5.654039 27 C 2.742477 3.704904 3.734349 5.030068 5.055818 28 H 5.709907 3.879744 3.388435 3.385114 2.146828 29 H 3.037014 2.154296 1.083731 3.386430 2.137326 30 H 2.845907 2.150198 3.384094 1.083759 3.851508 31 H 3.697149 4.735374 4.974178 5.809314 6.178575 32 H 3.011275 4.588195 5.164587 5.607210 6.510984 33 H 3.156127 3.571974 3.241746 4.923288 4.431030 34 H 2.458319 2.749202 3.163008 3.587547 4.206340 35 H 2.466361 3.545024 4.445432 4.094249 5.565840 36 H 5.008045 3.394782 2.142318 3.850658 1.082842 37 H 4.896345 3.396923 3.859465 2.140440 3.387933 38 H 3.698698 4.727654 4.662896 6.068868 5.948599 39 O 5.724581 6.124407 7.412803 5.400287 7.993613 40 H 5.739094 6.323893 7.586001 5.778492 8.265268 41 H 5.259143 5.958513 7.350542 5.343843 8.085462 6 7 8 9 10 6 C 0.000000 7 C 1.386954 0.000000 8 O 4.825225 5.984777 0.000000 9 Si 5.261344 6.583360 1.634821 0.000000 10 H 4.586403 5.669209 0.968197 2.315816 0.000000 11 C 4.930667 5.366766 3.468995 5.064967 3.108574 12 C 5.330371 5.485409 4.936156 6.401405 4.113847 13 C 4.287583 5.673749 2.947930 1.859887 3.333862 14 C 4.205979 5.525483 3.808909 2.847388 4.319665 15 C 4.298059 5.640982 3.751938 2.836937 3.814909 16 C 4.156147 5.361070 5.050405 4.146139 5.426756 17 C 4.241908 5.472125 5.005951 4.140555 5.030555 18 C 4.173718 5.332904 5.548501 4.659772 5.724926 19 H 4.672272 5.919277 3.826365 2.965876 4.509071 20 H 4.819964 6.110412 3.732395 2.956804 3.612630 21 H 4.587436 5.639129 5.844771 4.992898 6.282449 22 H 4.722732 5.823580 5.773934 4.983058 5.662411 23 H 4.614791 5.590353 6.599514 5.742731 6.736567 24 H 6.120390 6.389926 5.114256 6.534710 4.236821 25 H 5.140233 5.094809 5.636959 6.993598 4.785310 26 C 6.216982 6.470233 4.692124 6.326037 4.229898 27 C 6.078200 6.090876 5.534497 7.122291 4.880781 28 H 2.146547 1.082594 6.916342 7.376610 6.659210 29 H 3.860150 3.384257 5.879156 7.147008 5.257837 30 H 2.137467 3.378868 2.784513 3.302295 2.518859 31 H 6.866705 7.029532 5.399794 7.016895 5.076984 32 H 6.867383 7.258242 4.612902 6.224067 4.129636 33 H 5.777807 5.576896 5.994628 7.547227 5.402734 34 H 4.530938 4.793721 4.020534 5.502570 3.778894 35 H 5.286225 5.924735 2.823043 4.401926 2.719767 36 H 3.383360 2.146622 7.226329 8.157558 6.762995 37 H 1.083006 2.150761 5.038234 5.135776 4.944823 38 H 7.107267 7.057903 6.432924 8.027141 5.754082 39 O 6.168039 7.448201 2.604079 1.637343 3.532905 40 H 6.639147 7.849336 2.686859 2.243929 3.639937 41 H 6.316647 7.638975 2.540443 1.478602 2.900172 11 12 13 14 15 11 C 0.000000 12 C 2.698718 0.000000 13 C 5.865575 6.929503 0.000000 14 C 6.358579 7.691386 1.397479 0.000000 15 C 6.456557 6.987258 1.397184 2.398970 0.000000 16 C 7.313943 8.420628 2.423191 1.388270 2.772232 17 C 7.394080 7.774494 2.425648 2.776656 1.388444 18 C 7.785505 8.458406 2.799916 2.405169 2.402421 19 H 6.260630 7.937768 2.148535 1.083781 3.383192 20 H 6.442396 6.677795 2.154716 3.388072 1.085764 21 H 7.896124 9.154167 3.402120 2.145635 3.855082 22 H 8.024826 8.069440 3.404152 3.859313 2.146479 23 H 8.660825 9.215066 3.882878 3.386859 3.384541 24 H 3.334237 1.091409 7.214992 8.128297 7.194121 25 H 3.546316 1.089911 7.269277 7.989128 7.169153 26 C 1.529528 2.453819 7.265584 7.849236 7.769262 27 C 2.447599 1.532592 7.802612 8.420353 8.075751 28 H 6.397502 6.525556 6.284903 5.962161 6.206866 29 H 3.562884 2.756984 7.073971 7.404459 7.141021 30 H 3.867714 4.545319 2.794308 3.291482 2.992052 31 H 2.180575 3.430910 7.995261 8.457645 8.614092 32 H 2.162202 2.748149 7.369099 8.097206 7.847434 33 H 2.734503 2.166539 8.043106 8.505540 8.339017 34 H 1.091609 3.233250 6.059825 6.328664 6.703226 35 H 1.088962 3.600947 5.443168 5.932756 6.207555 36 H 5.540788 5.144002 7.547213 7.519937 7.518991 37 H 5.733000 6.289423 3.845305 3.545656 3.826060 38 H 3.425902 2.183687 8.787043 9.461261 9.015440 39 O 5.680475 7.508095 2.801275 3.116738 4.069547 40 H 5.423888 7.440531 3.660176 3.962514 4.913409 41 H 5.919199 6.859368 2.717601 3.930191 3.143915 16 17 18 19 20 16 C 0.000000 17 C 2.405222 0.000000 18 C 1.389137 1.388643 0.000000 19 H 2.142811 3.860395 3.385273 0.000000 20 H 3.857864 2.137546 3.380507 4.287587 0.000000 21 H 1.082873 3.386643 2.146287 2.466457 4.940684 22 H 3.387331 1.082660 2.146936 4.943048 2.457991 23 H 2.146805 2.145851 1.082972 4.279017 4.273068 24 H 8.917951 8.067472 8.890034 8.414867 6.730026 25 H 8.558683 7.789538 8.465757 8.331414 6.873387 26 C 8.812977 8.736013 9.220717 7.760432 7.620346 27 C 9.219371 8.898304 9.440949 8.487819 7.870863 28 H 5.563617 5.817719 5.485807 6.362444 6.766360 29 H 7.782907 7.523919 7.839479 7.646812 7.186991 30 H 3.876916 3.619858 4.020348 3.768577 3.296249 31 H 9.435968 9.571174 9.953669 8.249885 8.539206 32 H 9.148569 8.922790 9.524839 8.027095 7.576595 33 H 9.200200 9.038865 9.450765 8.547891 8.252945 34 H 7.169859 7.497394 7.712686 6.169812 6.844476 35 H 7.027252 7.257042 7.623518 5.717191 6.222558 36 H 7.478829 7.469161 7.452635 7.821151 7.819338 37 H 3.231839 3.531093 3.223129 4.104417 4.531671 38 H 10.274355 9.857676 10.458819 9.535208 8.733477 39 O 4.482461 5.194507 5.360476 2.678482 4.412630 40 H 5.335926 6.079041 6.253612 3.408569 5.174290 41 H 5.079800 4.500760 5.311763 4.216620 2.810392 21 22 23 24 25 21 H 0.000000 22 H 4.282059 0.000000 23 H 2.472713 2.473291 0.000000 24 H 9.728199 8.298539 9.681778 0.000000 25 H 9.277059 7.976547 9.123071 1.752373 0.000000 26 C 9.417322 9.285574 10.087536 2.886359 3.410461 27 C 9.848780 9.304869 10.214689 2.166729 2.211460 28 H 5.680009 6.114513 5.542631 7.434470 6.072997 29 H 8.282547 7.841781 8.375943 3.799931 2.283503 30 H 4.649888 4.262317 4.861153 5.086747 4.722296 31 H 9.954663 10.178696 10.814150 3.891835 4.292189 32 H 9.827577 9.447626 10.443790 2.757184 3.811330 33 H 9.738100 9.461995 10.155277 3.047448 2.444077 34 H 7.628054 8.166431 8.517836 4.079914 3.852399 35 H 7.605707 7.977744 8.566532 4.046924 4.506671 36 H 7.745494 7.726207 7.699329 6.140281 4.530668 37 H 3.610175 4.076931 3.595400 7.014716 6.139460 38 H 10.923982 10.214230 11.230345 2.412413 2.706152 39 O 5.062254 6.154605 6.403936 7.711471 8.186755 40 H 5.858357 7.028678 7.297363 7.624393 8.213388 41 H 6.014780 5.127176 6.361482 6.762785 7.458903 26 27 28 29 30 26 C 0.000000 27 C 1.527473 0.000000 28 H 7.497479 7.094539 0.000000 29 H 3.939873 3.038129 4.274728 0.000000 30 H 5.240503 5.431702 4.273476 4.288976 0.000000 31 H 1.091159 2.186800 8.004429 4.501681 6.030315 32 H 1.093970 2.154736 8.314414 4.795658 5.611151 33 H 2.147583 1.093458 6.510643 2.409012 5.508110 34 H 2.170090 2.813068 5.758933 3.182673 3.907145 35 H 2.200346 3.416621 6.931844 4.567313 3.936005 36 H 6.212882 5.459180 2.472774 2.454099 4.934331 37 H 7.101401 7.072999 2.483329 4.943125 2.450170 38 H 2.187400 1.091241 8.038833 3.845218 6.459184 39 O 6.950917 7.973838 8.166545 8.117687 4.447883 40 H 6.591931 7.748135 8.616598 8.195194 4.895631 41 H 6.982784 7.720328 8.452064 7.996513 4.281873 31 32 33 34 35 31 H 0.000000 32 H 1.761090 0.000000 33 H 2.471257 3.048932 0.000000 34 H 2.457154 3.062135 2.657373 0.000000 35 H 2.653565 2.458122 3.787227 1.766190 0.000000 36 H 6.637973 7.128803 4.688256 4.873494 6.380203 37 H 7.745147 7.694853 6.815221 5.362957 5.934124 38 H 2.593291 2.482009 1.761310 3.833239 4.299644 39 O 7.437720 6.875812 8.336639 5.992231 4.819028 40 H 6.982320 6.465441 8.144092 5.775447 4.457495 41 H 7.758018 6.676508 8.298028 6.539076 5.281957 36 37 38 39 40 36 H 0.000000 37 H 4.285072 0.000000 38 H 6.241023 8.114157 0.000000 39 O 9.037516 5.956696 8.886429 0.000000 40 H 9.282651 6.545718 8.615312 0.960185 0.000000 41 H 9.161886 6.196149 8.514184 2.593217 3.078557 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3844824 0.1862332 0.1394060 Leave Link 202 at Thu Mar 1 02:49:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.2487774761 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027544442 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.2460230318 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 390.812 Ang**2 GePol: Cavity volume = 491.135 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145458240 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.2314772078 Hartrees. Leave Link 301 at Thu Mar 1 02:49:51 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40782 LenP2D= 87877. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 02:49:54 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 02:49:55 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000109 -0.000028 0.000086 Rot= 1.000000 0.000026 0.000002 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18508728704 Leave Link 401 at Thu Mar 1 02:50:03 2018, MaxMem= 3087007744 cpu: 87.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1923 1700. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 5.46D-14 for 1068 997. E= -1403.72231671829 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72231671829 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=8.41D-04 OVMax= 7.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1403.72234367064 Delta-E= -0.000026952349 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72234367064 IErMin= 2 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.28D-04 DE=-2.70D-05 OVMax= 2.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.09D+00 E= -1403.72234481872 Delta-E= -0.000001148082 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72234481872 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 6.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.464D+00 0.596D+00 Coeff: -0.600D-01 0.464D+00 0.596D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.13D-04 DE=-1.15D-06 OVMax= 7.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 1.11D+00 7.35D-01 E= -1403.72234499486 Delta-E= -0.000000176136 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72234499486 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.750D-01 0.209D+00 0.865D+00 Coeff: 0.139D-02-0.750D-01 0.209D+00 0.865D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=3.81D-05 DE=-1.76D-07 OVMax= 3.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.12D+00 8.75D-01 9.47D-01 E= -1403.72234502021 Delta-E= -0.000000025349 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72234502021 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.432D-01 0.543D-01 0.306D+00 0.680D+00 Coeff: 0.249D-02-0.432D-01 0.543D-01 0.306D+00 0.680D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=2.40D-06 DE=-2.53D-08 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.12D+00 8.84D-01 9.79D-01 9.85D-01 E= -1403.72234502140 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72234502140 IErMin= 6 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.100D-01-0.475D-02 0.185D-01 0.328D+00 0.667D+00 Coeff: 0.102D-02-0.100D-01-0.475D-02 0.185D-01 0.328D+00 0.667D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=1.08D-06 DE=-1.19D-09 OVMax= 5.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.12D+00 8.87D-01 9.87D-01 1.06D+00 CP: 8.69D-01 E= -1403.72234502162 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72234502162 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05 0.258D-02-0.903D-02-0.357D-01 0.201D-01 0.230D+00 Coeff-Com: 0.792D+00 Coeff: 0.412D-05 0.258D-02-0.903D-02-0.357D-01 0.201D-01 0.230D+00 Coeff: 0.792D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.93D-07 DE=-2.15D-10 OVMax= 1.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.12D+00 8.87D-01 9.90D-01 1.10D+00 CP: 9.73D-01 9.60D-01 E= -1403.72234502177 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72234502177 IErMin= 8 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-04 0.215D-02-0.359D-02-0.178D-01-0.226D-01 0.371D-01 Coeff-Com: 0.353D+00 0.652D+00 Coeff: -0.953D-04 0.215D-02-0.359D-02-0.178D-01-0.226D-01 0.371D-01 Coeff: 0.353D+00 0.652D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.70D-07 DE=-1.54D-10 OVMax= 4.44D-07 Error on total polarization charges = 0.00978 SCF Done: E(RM062X) = -1403.72234502 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398797240908D+03 PE=-6.853501239700D+03 EE= 2.274750176562D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 03:03:13 2018, MaxMem= 3087007744 cpu: 9407.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55666330D+02 Leave Link 801 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:03:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40782 LenP2D= 87877. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Thu Mar 1 03:03:34 2018, MaxMem= 3087007744 cpu: 236.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:03:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:07:23 2018, MaxMem= 3087007744 cpu: 2744.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14486868D+00-3.15544771D-01 1.97226249D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000131639 0.000136859 -0.000050224 2 6 0.000037297 0.000050133 -0.000012178 3 6 0.000094609 0.000027279 -0.000097235 4 6 0.000067779 0.000003795 0.000070133 5 6 0.000175960 -0.000074709 -0.000101660 6 6 0.000154698 -0.000084950 0.000073446 7 6 0.000200494 -0.000135519 -0.000011930 8 8 -0.000431310 -0.000308474 -0.000097816 9 14 -0.000433922 0.000122298 -0.000205569 10 1 -0.000021405 -0.000022014 -0.000006772 11 6 0.000092729 -0.000014839 0.000063806 12 6 -0.000024690 0.000151105 0.000046913 13 6 -0.000101781 0.000014335 -0.000070893 14 6 0.000016910 -0.000017361 -0.000018712 15 6 -0.000054948 0.000004168 -0.000102670 16 6 0.000191609 -0.000057373 0.000017218 17 6 0.000123220 -0.000028502 -0.000073107 18 6 0.000250042 -0.000055904 0.000001264 19 1 -0.000001652 -0.000001270 -0.000001848 20 1 -0.000011685 -0.000000686 -0.000007046 21 1 0.000024558 0.000000697 -0.000005046 22 1 0.000011271 -0.000004960 -0.000007695 23 1 0.000029580 -0.000010993 -0.000017365 24 1 -0.000004956 -0.000012160 0.000000227 25 1 -0.000022458 0.000014919 -0.000025879 26 6 0.000297085 -0.000168867 0.000331649 27 6 0.000158628 0.000055182 0.000462575 28 1 0.000016649 -0.000013694 -0.000010555 29 1 0.000001772 0.000006208 -0.000007439 30 1 0.000003999 0.000000233 0.000011392 31 1 0.000017118 0.000029081 0.000045805 32 1 0.000035846 -0.000039001 0.000040781 33 1 -0.000013056 0.000045598 -0.000013648 34 1 -0.000006357 0.000008832 0.000001307 35 1 0.000018434 -0.000001944 -0.000007747 36 1 0.000009533 -0.000005708 -0.000014183 37 1 0.000012739 -0.000008947 0.000008952 38 1 -0.000023844 0.000001019 0.000067365 39 8 -0.000681253 0.000189023 -0.000457201 40 1 -0.000082993 0.000198306 0.000185462 41 1 0.000005390 0.000008806 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681253 RMS 0.000134536 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:07:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 300 Point Number: 83 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012175 -0.090218 -1.236350 2 6 1.921842 -0.346272 0.576691 3 6 2.971295 -0.819253 1.364406 4 6 0.706109 -0.050814 1.192728 5 6 2.807426 -0.986554 2.732119 6 6 0.535135 -0.229542 2.558753 7 6 1.588691 -0.693856 3.332105 8 8 -1.091285 -0.054182 -1.980719 9 14 -2.542881 0.608467 -1.625182 10 1 -0.252301 0.424139 -1.912012 11 6 1.887040 -1.831163 -1.904277 12 6 3.831338 0.019135 -1.622881 13 6 -2.783464 1.051371 0.165107 14 6 -3.375725 0.156024 1.059829 15 6 -2.371673 2.295697 0.649055 16 6 -3.554028 0.495179 2.394173 17 6 -2.538686 2.636763 1.984554 18 6 -3.134712 1.735925 2.857234 19 1 -3.712919 -0.809821 0.702024 20 1 -1.918673 3.015686 -0.025697 21 1 -4.023308 -0.205807 3.073150 22 1 -2.212883 3.605268 2.342330 23 1 -3.275752 2.002380 3.897396 24 1 3.940300 0.742055 -2.433243 25 1 4.395876 0.406316 -0.774768 26 6 3.098375 -1.990936 -2.824384 27 6 4.283618 -1.369296 -2.088219 28 1 1.464814 -0.825280 4.399529 29 1 3.926932 -1.058727 0.912872 30 1 -0.120704 0.325102 0.601456 31 1 3.273725 -3.037786 -3.077339 32 1 2.928048 -1.452086 -3.761081 33 1 4.530729 -1.992289 -1.224236 34 1 1.935024 -2.542178 -1.077375 35 1 0.936223 -1.969557 -2.416752 36 1 3.633057 -1.348497 3.332019 37 1 -0.419843 0.005597 3.012216 38 1 5.174670 -1.311333 -2.715495 39 8 -3.647252 -0.552129 -1.963224 40 1 -3.439214 -1.159118 -2.677535 41 1 -2.734691 1.828203 -2.438642 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11619 NET REACTION COORDINATE UP TO THIS POINT = 9.64696 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. Point Number 84 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:07:24 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.011507 -0.089630 -1.236557 2 6 0 1.922316 -0.345642 0.576562 3 6 0 2.972484 -0.818870 1.363222 4 6 0 0.706988 -0.050820 1.193646 5 6 0 2.809630 -0.987408 2.730871 6 6 0 0.537098 -0.230623 2.559691 7 6 0 1.591226 -0.695487 3.331911 8 8 0 -1.095508 -0.057351 -1.981651 9 14 0 -2.545619 0.608950 -1.626386 10 1 0 -0.255972 0.420031 -1.912966 11 6 0 1.888263 -1.831346 -1.903324 12 6 0 3.830784 0.020867 -1.622217 13 6 0 -2.784744 1.051495 0.164145 14 6 0 -3.375445 0.155802 1.059559 15 6 0 -2.372316 2.295725 0.647751 16 6 0 -3.551508 0.494509 2.394305 17 6 0 -2.537103 2.636360 1.983651 18 6 0 -3.131488 1.735152 2.857056 19 1 0 -3.713158 -0.809976 0.702039 20 1 0 -1.920501 3.015932 -0.027547 21 1 0 -4.019644 -0.206701 3.073811 22 1 0 -2.210851 3.604798 2.341183 23 1 0 -3.270849 2.001260 3.897508 24 1 0 3.939621 0.741443 -2.434639 25 1 0 4.394053 0.411187 -0.774771 26 6 0 3.101946 -1.992569 -2.820084 27 6 0 4.285176 -1.368317 -2.082981 28 1 0 1.468017 -0.827873 4.399280 29 1 0 3.927900 -1.057670 0.910926 30 1 0 -0.120368 0.325286 0.603198 31 1 0 3.278420 -3.039783 -3.070329 32 1 0 2.933380 -1.456016 -3.758343 33 1 0 4.531183 -1.989069 -1.217301 34 1 0 1.933791 -2.541381 -1.075492 35 1 0 0.938835 -1.970302 -2.418259 36 1 0 3.635722 -1.349682 3.329913 37 1 0 -0.417568 0.003987 3.014066 38 1 0 5.177208 -1.311057 -2.708728 39 8 0 -3.653730 -0.548054 -1.965872 40 1 0 -3.446798 -1.155266 -2.679719 41 1 0 -2.733720 1.829867 -2.439011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833276 0.000000 3 C 2.866029 1.394859 0.000000 4 C 2.758471 1.394537 2.398151 0.000000 5 C 4.145297 2.416658 1.387584 2.767916 0.000000 6 C 4.074955 2.421747 2.776451 1.388262 2.401339 7 C 4.627591 2.797134 2.408077 2.402010 1.389595 8 O 3.195270 3.966715 5.321339 3.651239 6.190555 9 Si 4.626811 5.072147 6.436295 4.355150 7.086095 10 H 2.420484 3.395430 4.763529 3.286340 5.739688 11 C 1.869048 2.891074 3.587612 3.762566 4.799678 12 C 1.862984 2.934486 3.217869 4.206224 4.583530 13 C 5.125247 4.927322 6.171040 3.803573 6.483998 14 C 5.861027 5.343314 6.429494 4.089857 6.508100 15 C 5.334646 5.042396 6.227319 3.909781 6.478497 16 C 6.668697 5.828619 6.734284 4.458000 6.540140 17 C 6.204081 5.546048 6.532924 4.285927 6.502121 18 C 6.821869 5.922102 6.783292 4.548684 6.536447 19 H 6.086777 5.655964 6.718263 4.511728 6.833331 20 H 5.154310 5.141243 6.370342 4.219002 6.783048 21 H 7.414025 6.446895 7.224315 5.089241 6.882303 22 H 6.654121 5.983555 6.884200 4.816032 6.815089 23 H 7.657267 6.595877 7.304447 5.229253 6.874984 24 H 2.417375 3.783993 4.218255 4.923621 5.563119 25 H 2.478021 2.916911 2.846912 4.205063 4.093407 26 C 2.705141 3.954883 4.346766 5.061248 5.648796 27 C 2.742452 3.701640 3.728453 5.027475 5.049306 28 H 5.709908 3.879705 3.388385 3.385124 2.146851 29 H 3.036667 2.154333 1.083704 3.386436 2.137209 30 H 2.846356 2.150212 3.384149 1.083790 3.851629 31 H 3.697457 4.732571 4.968141 5.807550 6.171379 32 H 3.012684 4.587655 5.161192 5.608350 6.507288 33 H 3.155472 3.567209 3.233884 4.918733 4.422118 34 H 2.458264 2.747851 3.161210 3.585655 4.203608 35 H 2.466571 3.546224 4.445348 4.096830 5.565922 36 H 5.007839 3.394819 2.142316 3.850735 1.082830 37 H 4.896629 3.396870 3.859383 2.140459 3.387901 38 H 3.698761 4.724349 4.656590 6.066266 5.941331 39 O 5.730354 6.131658 7.420439 5.407925 8.001715 40 H 5.745554 6.331370 7.593795 5.785905 8.273183 41 H 5.258094 5.958624 7.350752 5.345246 8.086622 6 7 8 9 10 6 C 0.000000 7 C 1.386942 0.000000 8 O 4.828997 5.988297 0.000000 9 Si 5.266049 6.587849 1.634929 0.000000 10 H 4.588787 5.671442 0.968210 2.315233 0.000000 11 C 4.930158 5.365267 3.472187 5.068634 3.109105 12 C 5.329162 5.483809 4.940006 6.403466 4.116484 13 C 4.291515 5.677659 2.947456 1.859846 3.332840 14 C 4.208053 5.527757 3.806902 2.847500 4.317040 15 C 4.301470 5.644620 3.752461 2.836714 3.815025 16 C 4.155703 5.361242 5.048315 4.146187 5.423900 17 C 4.242891 5.473766 5.005786 4.140390 5.029841 18 C 4.172675 5.332684 5.547195 4.659703 5.722870 19 H 4.674527 5.921641 3.823706 2.966152 4.505919 20 H 4.824284 6.114967 3.734194 2.956455 3.614439 21 H 4.585716 5.638031 5.842138 4.992984 6.279010 22 H 4.723285 5.824927 5.774272 4.982849 5.662338 23 H 4.612106 5.588571 6.598068 5.742638 6.734343 24 H 6.120899 6.390056 5.118182 6.536755 4.240100 25 H 5.138740 5.093662 5.640156 6.994527 4.787306 26 C 6.214891 6.466199 4.697516 6.331493 4.233097 27 C 6.074276 6.085319 5.539012 7.125856 4.883556 28 H 2.146487 1.082582 6.919656 7.381218 6.661370 29 H 3.860047 3.384137 5.882369 7.149967 5.259539 30 H 2.137559 3.378965 2.789042 3.306563 2.521596 31 H 6.863188 7.023604 5.404754 7.022653 5.079540 32 H 6.867409 7.256134 4.620048 6.231273 4.134844 33 H 5.771526 5.568844 5.997951 7.549714 5.404125 34 H 4.528234 4.790603 4.020967 5.503924 3.777087 35 H 5.288464 5.925809 2.826404 4.406929 2.719665 36 H 3.383342 2.146610 7.229617 8.161502 6.764979 37 H 1.082999 2.150708 5.041880 5.140854 4.947207 38 H 7.103112 7.051773 6.437964 8.031186 5.757547 39 O 6.176125 7.456393 2.604907 1.637625 3.533376 40 H 6.646639 7.857021 2.687245 2.243678 3.640171 41 H 6.319090 7.641081 2.540573 1.478642 2.898896 11 12 13 14 15 11 C 0.000000 12 C 2.698723 0.000000 13 C 5.867043 6.929537 0.000000 14 C 6.358777 7.690244 1.397484 0.000000 15 C 6.457030 6.986142 1.397169 2.398984 0.000000 16 C 7.312341 8.417543 2.423175 1.388261 2.772242 17 C 7.392755 7.771298 2.425639 2.776676 1.388458 18 C 7.783253 8.454341 2.799891 2.405173 2.402418 19 H 6.261551 7.937476 2.148571 1.083788 3.383221 20 H 6.443705 6.677624 2.154687 3.388069 1.085754 21 H 7.893966 9.150611 3.402087 2.145603 3.855074 22 H 8.023106 8.065634 3.404145 3.859328 2.146498 23 H 8.657653 9.209913 3.882828 3.386829 3.384522 24 H 3.333108 1.091377 7.215739 8.127889 7.194266 25 H 3.547051 1.089857 7.268197 7.987182 7.166506 26 C 1.529532 2.453571 7.268085 7.850077 7.770643 27 C 2.447829 1.532517 7.803129 8.419240 8.074918 28 H 6.395809 6.523914 6.289226 5.964936 6.211199 29 H 3.560716 2.754903 7.075722 7.404961 7.141936 30 H 3.868890 4.544968 2.796257 3.291279 2.992639 31 H 2.180541 3.430702 7.997645 8.458230 8.615253 32 H 2.161999 2.747644 7.373633 8.100087 7.851092 33 H 2.735056 2.166647 8.042152 8.502901 8.336437 34 H 1.091571 3.234595 6.058880 6.326233 6.701471 35 H 1.088981 3.600251 5.446569 5.935364 6.209922 36 H 5.538265 5.141988 7.550505 7.521798 7.521935 37 H 5.732890 6.288394 3.850045 3.548546 3.830476 38 H 3.425863 2.183434 8.787931 9.460419 9.014996 39 O 5.688974 7.513968 2.801904 3.118668 4.069414 40 H 5.433484 7.447469 3.660010 3.963104 4.912831 41 H 5.920656 6.858013 2.717515 3.931196 3.142569 16 17 18 19 20 16 C 0.000000 17 C 2.405240 0.000000 18 C 1.389155 1.388634 0.000000 19 H 2.142797 3.860423 3.385280 0.000000 20 H 3.857866 2.137567 3.380506 4.287597 0.000000 21 H 1.082855 3.386646 2.146299 2.466410 4.940667 22 H 3.387341 1.082655 2.146922 4.943071 2.458038 23 H 2.146785 2.145829 1.082947 4.278985 4.273062 24 H 8.916092 8.065974 8.887635 8.414908 6.731153 25 H 8.554644 7.784678 8.460308 8.330611 6.871436 26 C 8.811575 8.735086 9.218542 7.762056 7.622881 27 C 9.215738 8.894853 9.436227 8.487722 7.871269 28 H 5.564553 5.820408 5.486619 6.365099 6.771535 29 H 7.781466 7.522822 7.837233 7.647925 7.188794 30 H 3.874200 3.617641 4.016770 3.769182 3.298166 31 H 9.434053 9.569828 9.950920 8.251361 8.541603 32 H 9.149503 8.924361 9.525213 8.030495 7.581380 33 H 9.194659 9.033347 9.443873 8.546537 8.251653 34 H 7.165517 7.493747 7.707835 6.168097 6.843792 35 H 7.028460 7.258119 7.624098 5.720459 6.225258 36 H 7.478815 7.470255 7.452175 7.823237 7.823218 37 H 3.232073 3.533209 3.222878 4.107179 4.536743 38 H 10.270906 9.854497 10.454270 9.535356 8.734360 39 O 4.484254 5.194813 5.361567 2.681395 4.411710 40 H 5.336520 6.078733 6.253784 3.409759 5.173248 41 H 5.080640 4.499892 5.311828 4.218325 2.807710 21 22 23 24 25 21 H 0.000000 22 H 4.282056 0.000000 23 H 2.472704 2.473272 0.000000 24 H 9.725836 8.296720 9.678538 0.000000 25 H 9.272738 7.970763 9.116427 1.752353 0.000000 26 C 9.415114 9.284126 10.084107 2.885323 3.410409 27 C 9.844384 9.300723 10.208516 2.166601 2.211312 28 H 5.679537 6.117058 5.541896 7.434650 6.071882 29 H 8.280439 7.840185 8.372497 3.798651 2.283947 30 H 4.646644 4.259802 4.856635 5.087744 4.720823 31 H 9.951811 10.176788 10.809985 3.890882 4.292251 32 H 9.827699 9.448766 10.443049 2.755638 3.810737 33 H 9.731759 9.455642 10.146709 3.047549 2.444558 34 H 7.623046 8.162551 8.512026 4.080143 3.854994 35 H 7.606552 7.978380 8.566426 4.044570 4.506781 36 H 7.744458 7.727022 7.697512 6.139642 4.530359 37 H 3.608727 4.078538 3.593157 7.015506 6.137817 38 H 10.919682 10.210320 11.224235 2.412365 2.705485 39 O 5.064466 6.154576 6.405062 7.716315 8.191805 40 H 5.859269 7.028174 7.297570 7.629991 8.219584 41 H 6.016014 5.125820 6.361553 6.761521 7.455703 26 27 28 29 30 26 C 0.000000 27 C 1.527430 0.000000 28 H 7.493027 7.088594 0.000000 29 H 3.934040 3.031110 4.274628 0.000000 30 H 5.241623 5.430714 4.273521 4.289025 0.000000 31 H 1.091065 2.186827 7.997822 4.494551 6.030775 32 H 1.093907 2.154502 8.311959 4.790597 5.614397 33 H 2.147474 1.093277 6.502103 2.400168 5.505214 34 H 2.170111 2.814271 5.755535 3.181780 3.905809 35 H 2.200229 3.416547 6.932821 4.566276 3.939649 36 H 6.206503 5.451748 2.472808 2.454003 4.934440 37 H 7.100037 7.069576 2.483191 4.943016 2.450275 38 H 2.187137 1.091128 8.032145 3.837561 6.458388 39 O 6.960995 7.982028 8.174701 8.125071 4.455052 40 H 6.603547 7.757893 8.624083 8.202952 4.902522 41 H 6.986504 7.721402 8.454608 7.996070 4.283505 31 32 33 34 35 31 H 0.000000 32 H 1.760890 0.000000 33 H 2.471261 3.048608 0.000000 34 H 2.456788 3.061843 2.659249 0.000000 35 H 2.653798 2.457341 3.787825 1.766095 0.000000 36 H 6.629268 7.123760 4.678442 4.870760 6.379643 37 H 7.742398 7.695842 6.809323 5.360249 5.936986 38 H 2.593192 2.481424 1.761080 3.834177 4.299160 39 O 7.448707 6.886753 8.344440 5.998876 4.828985 40 H 6.995180 6.477697 8.153654 5.783217 4.468381 41 H 7.762595 6.682342 8.297932 6.538552 5.284826 36 37 38 39 40 36 H 0.000000 37 H 4.285013 0.000000 38 H 6.232404 8.110563 0.000000 39 O 9.045664 5.964669 8.894912 0.000000 40 H 9.290617 6.552808 8.625462 0.959742 0.000000 41 H 9.162958 6.199553 8.515922 2.593220 3.078546 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3843198 0.1861898 0.1393628 Leave Link 202 at Thu Mar 1 03:07:24 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.0773945176 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027537486 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.0746407690 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.80% GePol: Cavity surface area = 390.882 Ang**2 GePol: Cavity volume = 491.227 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145466550 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.0600941140 Hartrees. Leave Link 301 at Thu Mar 1 03:07:25 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87868. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 03:07:27 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:07:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000116 -0.000023 0.000092 Rot= 1.000000 0.000026 0.000000 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18516452541 Leave Link 401 at Thu Mar 1 03:07:35 2018, MaxMem= 3087007744 cpu: 86.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 1856 1330. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 117. Iteration 1 A^-1*A deviation from orthogonality is 5.27D-14 for 1039 999. E= -1403.72236573704 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72236573704 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=7.59D-04 OVMax= 6.37D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72238872912 Delta-E= -0.000022992087 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72238872912 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.34D-04 DE=-2.30D-05 OVMax= 1.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.10D+00 E= -1403.72238974316 Delta-E= -0.000001014036 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72238974316 IErMin= 3 ErrMin= 9.95D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.348D+00 0.699D+00 Coeff: -0.474D-01 0.348D+00 0.699D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=6.29D-05 DE=-1.01D-06 OVMax= 6.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 1.11D+00 8.55D-01 E= -1403.72238981930 Delta-E= -0.000000076147 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72238981930 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-03-0.732D-01 0.342D+00 0.731D+00 Coeff: 0.892D-03-0.732D-01 0.342D+00 0.731D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=1.93D-05 DE=-7.61D-08 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.11D+00 9.92D-01 8.44D-01 E= -1403.72238984692 Delta-E= -0.000000027611 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72238984692 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.446D-01 0.989D-01 0.280D+00 0.663D+00 Coeff: 0.252D-02-0.446D-01 0.989D-01 0.280D+00 0.663D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=2.59D-06 DE=-2.76D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.11D+00 1.01D+00 8.77D-01 9.37D-01 E= -1403.72238984809 Delta-E= -0.000000001172 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72238984809 IErMin= 6 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-03-0.901D-02-0.397D-02 0.190D-01 0.274D+00 0.719D+00 Coeff: 0.940D-03-0.901D-02-0.397D-02 0.190D-01 0.274D+00 0.719D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.21D-06 DE=-1.17D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.11D+00 1.01D+00 8.89D-01 1.01D+00 CP: 9.42D-01 E= -1403.72238984821 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72238984821 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04 0.258D-02-0.149D-01-0.308D-01 0.144D-01 0.277D+00 Coeff-Com: 0.751D+00 Coeff: 0.281D-04 0.258D-02-0.149D-01-0.308D-01 0.144D-01 0.277D+00 Coeff: 0.751D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=5.98D-07 DE=-1.21D-10 OVMax= 1.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.39D-09 CP: 1.00D+00 1.11D+00 1.01D+00 8.93D-01 1.04D+00 CP: 1.03D+00 9.16D-01 E= -1403.72238984835 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72238984835 IErMin= 8 ErrMin= 5.30D-08 ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.218D-02-0.647D-02-0.163D-01-0.225D-01 0.507D-01 Coeff-Com: 0.338D+00 0.654D+00 Coeff: -0.874D-04 0.218D-02-0.647D-02-0.163D-01-0.225D-01 0.507D-01 Coeff: 0.338D+00 0.654D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=1.50D-07 DE=-1.40D-10 OVMax= 4.56D-07 Error on total polarization charges = 0.00977 SCF Done: E(RM062X) = -1403.72238985 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398797952465D+03 PE=-6.853156049699D+03 EE= 2.274575613272D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 03:20:41 2018, MaxMem= 3087007744 cpu: 9353.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:20:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55881838D+02 Leave Link 801 at Thu Mar 1 03:20:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:20:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:20:41 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:20:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:20:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87868. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 03:21:01 2018, MaxMem= 3087007744 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:21:01 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:24:50 2018, MaxMem= 3087007744 cpu: 2743.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14749172D+00-3.16111427D-01 1.98772147D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000136194 0.000101053 -0.000038050 2 6 0.000028956 0.000042848 -0.000007939 3 6 0.000085769 0.000028074 -0.000084998 4 6 0.000061415 -0.000005575 0.000070386 5 6 0.000160346 -0.000061267 -0.000092498 6 6 0.000142507 -0.000082923 0.000069119 7 6 0.000188338 -0.000121059 -0.000014099 8 8 -0.000436724 -0.000309002 -0.000091253 9 14 -0.000518194 0.000063237 -0.000238430 10 1 -0.000030303 -0.000029325 -0.000005625 11 6 0.000085755 -0.000012088 0.000065803 12 6 -0.000053284 0.000128365 0.000047528 13 6 -0.000102334 0.000004459 -0.000074265 14 6 0.000020372 -0.000015291 -0.000016827 15 6 -0.000048082 0.000003759 -0.000094318 16 6 0.000188520 -0.000050938 0.000001369 17 6 0.000117630 -0.000035415 -0.000070541 18 6 0.000240839 -0.000057358 -0.000018809 19 1 -0.000000559 -0.000001182 0.000002622 20 1 -0.000012184 0.000000660 -0.000009799 21 1 0.000023211 -0.000006819 0.000005155 22 1 0.000012875 -0.000002596 -0.000007342 23 1 0.000032563 -0.000007065 0.000000181 24 1 -0.000003488 -0.000000485 -0.000016806 25 1 -0.000011083 0.000038254 0.000005391 26 6 0.000261682 -0.000102907 0.000320408 27 6 0.000086207 0.000087477 0.000361688 28 1 0.000020976 -0.000016614 -0.000001521 29 1 0.000005309 0.000006496 -0.000010646 30 1 0.000002185 0.000000749 0.000011103 31 1 0.000033076 -0.000029760 0.000048381 32 1 0.000035635 -0.000021258 0.000003407 33 1 0.000004307 0.000004931 0.000080148 34 1 -0.000010500 0.000003272 0.000014413 35 1 0.000022119 -0.000004704 -0.000005868 36 1 0.000017406 -0.000007012 -0.000012889 37 1 0.000015494 -0.000010590 0.000010964 38 1 0.000047151 -0.000002619 0.000025350 39 8 -0.000588409 0.000590336 -0.000068239 40 1 0.000002125 -0.000108319 -0.000166707 41 1 0.000008567 -0.000001799 0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590336 RMS 0.000129839 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:24:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 300 Point Number: 84 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.011507 -0.089630 -1.236557 2 6 1.922316 -0.345642 0.576562 3 6 2.972484 -0.818870 1.363222 4 6 0.706988 -0.050820 1.193646 5 6 2.809630 -0.987408 2.730871 6 6 0.537098 -0.230623 2.559691 7 6 1.591226 -0.695487 3.331911 8 8 -1.095508 -0.057351 -1.981651 9 14 -2.545619 0.608950 -1.626386 10 1 -0.255972 0.420031 -1.912966 11 6 1.888263 -1.831346 -1.903324 12 6 3.830784 0.020867 -1.622217 13 6 -2.784744 1.051495 0.164145 14 6 -3.375445 0.155802 1.059559 15 6 -2.372316 2.295725 0.647751 16 6 -3.551508 0.494509 2.394305 17 6 -2.537103 2.636360 1.983651 18 6 -3.131488 1.735152 2.857056 19 1 -3.713158 -0.809976 0.702039 20 1 -1.920501 3.015932 -0.027547 21 1 -4.019644 -0.206701 3.073811 22 1 -2.210851 3.604798 2.341183 23 1 -3.270849 2.001260 3.897508 24 1 3.939621 0.741443 -2.434639 25 1 4.394053 0.411187 -0.774771 26 6 3.101946 -1.992569 -2.820084 27 6 4.285176 -1.368317 -2.082981 28 1 1.468017 -0.827873 4.399280 29 1 3.927900 -1.057670 0.910926 30 1 -0.120368 0.325286 0.603198 31 1 3.278420 -3.039783 -3.070329 32 1 2.933380 -1.456016 -3.758343 33 1 4.531183 -1.989069 -1.217301 34 1 1.933791 -2.541381 -1.075492 35 1 0.938835 -1.970302 -2.418259 36 1 3.635722 -1.349682 3.329913 37 1 -0.417568 0.003987 3.014066 38 1 5.177208 -1.311057 -2.708728 39 8 -3.653730 -0.548054 -1.965872 40 1 -3.446798 -1.155266 -2.679719 41 1 -2.733720 1.829867 -2.439011 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11630 NET REACTION COORDINATE UP TO THIS POINT = 9.76326 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. Point Number 85 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:24:51 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.010728 -0.089109 -1.236772 2 6 0 1.922704 -0.345109 0.576439 3 6 0 2.973630 -0.818479 1.362045 4 6 0 0.707777 -0.050959 1.194589 5 6 0 2.811833 -0.988212 2.729636 6 6 0 0.539019 -0.231797 2.560665 7 6 0 1.593763 -0.697124 3.331748 8 8 0 -1.099842 -0.060497 -1.982618 9 14 0 -2.548397 0.609562 -1.627653 10 1 0 -0.259702 0.415795 -1.913884 11 6 0 1.889473 -1.831520 -1.902483 12 6 0 3.830049 0.022784 -1.621772 13 6 0 -2.786112 1.051651 0.163120 14 6 0 -3.375160 0.155571 1.059254 15 6 0 -2.373007 2.295760 0.646408 16 6 0 -3.548926 0.493808 2.394400 17 6 0 -2.535489 2.635928 1.982718 18 6 0 -3.128188 1.734343 2.856844 19 1 0 -3.713314 -0.810186 0.702088 20 1 0 -1.922428 3.016202 -0.029455 21 1 0 -4.015742 -0.207697 3.074520 22 1 0 -2.208711 3.604277 2.340017 23 1 0 -3.265649 2.000043 3.897662 24 1 0 3.938512 0.740793 -2.436569 25 1 0 4.391995 0.416792 -0.775080 26 6 0 3.105621 -1.994275 -2.815801 27 6 0 4.286692 -1.367287 -2.077610 28 1 0 1.471316 -0.830492 4.399085 29 1 0 3.928845 -1.056516 0.908966 30 1 0 -0.120153 0.325298 0.604983 31 1 0 3.283447 -3.042144 -3.062650 32 1 0 2.939070 -1.460440 -3.756023 33 1 0 4.530958 -1.985491 -1.209443 34 1 0 1.932407 -2.540584 -1.073688 35 1 0 0.941501 -1.971071 -2.419953 36 1 0 3.638466 -1.350740 3.327778 37 1 0 -0.415314 0.002245 3.016003 38 1 0 5.180349 -1.311266 -2.701366 39 8 0 -3.659559 -0.543937 -1.968097 40 1 0 -3.454620 -1.151159 -2.682901 41 1 0 -2.732760 1.831568 -2.439458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833307 0.000000 3 C 2.865835 1.394884 0.000000 4 C 2.758741 1.394518 2.398170 0.000000 5 C 4.145183 2.416690 1.387549 2.768007 0.000000 6 C 4.075146 2.421690 2.776368 1.388289 2.401332 7 C 4.627625 2.797114 2.408006 2.402071 1.389592 8 O 3.198868 3.970587 5.324893 3.655438 6.194126 9 Si 4.628882 5.075447 6.439750 4.359359 7.090198 10 H 2.422450 3.397585 4.765458 3.288842 5.741763 11 C 1.869189 2.890601 3.585916 3.762799 4.797754 12 C 1.862975 2.933503 3.216261 4.205462 4.581880 13 C 5.125496 4.928968 6.173285 3.806172 6.487298 14 C 5.859982 5.343328 6.430210 4.090397 6.509785 15 C 5.333957 5.043037 6.228736 3.911371 6.481271 16 C 6.665955 5.826449 6.732875 4.455990 6.539726 17 C 6.201535 5.544338 6.532117 4.284774 6.502778 18 C 6.818441 5.919112 6.781115 4.545880 6.535468 19 H 6.086360 5.656570 6.719437 4.512763 6.835216 20 H 5.154637 5.143010 6.372788 4.221817 6.786835 21 H 7.410779 6.443946 7.221977 5.086290 6.880693 22 H 6.651180 5.981342 6.882867 4.814422 6.815322 23 H 7.652916 6.591606 7.300824 5.225068 6.872389 24 H 2.417562 3.784294 4.218032 4.924412 5.563141 25 H 2.477806 2.916246 2.846920 4.203789 4.093163 26 C 2.705879 3.953015 4.342155 5.060569 5.643611 27 C 2.742401 3.698279 3.722439 5.024803 5.042670 28 H 5.709947 3.879687 3.388319 3.385182 2.146840 29 H 3.036320 2.154362 1.083687 3.386444 2.137106 30 H 2.846831 2.150239 3.384208 1.083823 3.851752 31 H 3.697845 4.729543 4.961713 5.805630 6.163735 32 H 3.014796 4.587721 5.158287 5.610157 6.504073 33 H 3.154135 3.561349 3.224861 4.913094 4.412062 34 H 2.458141 2.746475 3.159523 3.583718 4.201014 35 H 2.466768 3.547517 4.445394 4.099557 5.566185 36 H 5.007630 3.394849 2.142292 3.850826 1.082831 37 H 4.896950 3.396830 3.859289 2.140493 3.387844 38 H 3.699351 4.721198 4.650135 6.063888 5.933802 39 O 5.735317 6.138067 7.427276 5.414724 8.009057 40 H 5.752327 6.339450 7.602280 5.794042 8.281940 41 H 5.257009 5.958767 7.350991 5.346728 8.087843 6 7 8 9 10 6 C 0.000000 7 C 1.386933 0.000000 8 O 4.832871 5.991936 0.000000 9 Si 5.270867 6.592463 1.635020 0.000000 10 H 4.591179 5.673674 0.968202 2.314648 0.000000 11 C 4.929760 5.363905 3.475478 5.072386 3.109583 12 C 5.328083 5.482390 4.943782 6.405382 4.118963 13 C 4.295575 5.681701 2.946960 1.859790 3.331817 14 C 4.210117 5.530055 3.804832 2.847651 4.314319 15 C 4.304976 5.648333 3.752956 2.836438 3.815157 16 C 4.155171 5.361361 5.046143 4.146247 5.420922 17 C 4.243874 5.475384 5.005565 4.140182 5.029086 18 C 4.171551 5.332390 5.545813 4.659614 5.720720 19 H 4.676663 5.923931 3.820983 2.966548 4.502640 20 H 4.828761 6.119646 3.735983 2.956009 3.616330 21 H 4.583719 5.636688 5.839417 4.993140 6.275409 22 H 4.723787 5.826181 5.774542 4.982580 5.662219 23 H 4.609139 5.586488 6.596533 5.742560 6.731985 24 H 6.121670 6.390535 5.121831 6.538468 4.243092 25 H 5.137440 5.092833 5.643246 6.995218 4.789067 26 C 6.212903 6.462250 4.703149 6.337159 4.236425 27 C 6.070255 6.079650 5.543598 7.129435 4.886297 28 H 2.146485 1.082584 6.923141 7.386029 6.663575 29 H 3.859948 3.384028 5.885662 7.152966 5.261190 30 H 2.137652 3.379068 2.793620 3.310867 2.524353 31 H 6.859418 7.017298 5.410167 7.028839 5.082412 32 H 6.868069 7.254585 4.627917 6.239163 4.140758 33 H 5.764090 5.559623 6.000776 7.551587 5.404890 34 H 4.525545 4.787577 4.021383 5.505262 3.775110 35 H 5.290901 5.927095 2.829953 4.412119 2.719582 36 H 3.383351 2.146634 7.233022 8.165559 6.766933 37 H 1.082986 2.150628 5.045664 5.146107 4.949649 38 H 7.099026 7.045511 6.443743 8.035917 5.761686 39 O 6.183460 7.463861 2.605010 1.637420 3.533136 40 H 6.655026 7.865642 2.687920 2.243864 3.640636 41 H 6.321649 7.643291 2.540676 1.478620 2.897698 11 12 13 14 15 11 C 0.000000 12 C 2.698718 0.000000 13 C 5.868602 6.929502 0.000000 14 C 6.358992 7.688990 1.397495 0.000000 15 C 6.457555 6.984910 1.397151 2.398992 0.000000 16 C 7.310714 8.414320 2.423156 1.388241 2.772237 17 C 7.391425 7.767943 2.425631 2.776689 1.388466 18 C 7.780970 8.450119 2.799864 2.405170 2.402398 19 H 6.262438 7.937032 2.148633 1.083791 3.383256 20 H 6.445093 6.677351 2.154645 3.388056 1.085748 21 H 7.891699 9.146842 3.402087 2.145601 3.855075 22 H 8.021334 8.061606 3.404141 3.859343 2.146514 23 H 8.654354 9.204490 3.882810 3.386832 3.384511 24 H 3.331757 1.091420 7.216342 8.127304 7.194299 25 H 3.548036 1.089914 7.266945 7.985093 7.163546 26 C 1.529593 2.453371 7.270774 7.851014 7.772172 27 C 2.448029 1.532517 7.803634 8.418016 8.074019 28 H 6.394268 6.522455 6.293771 5.967840 6.215694 29 H 3.558640 2.753049 7.077522 7.405419 7.142831 30 H 3.870122 4.544673 2.798244 3.290933 2.993290 31 H 2.180541 3.430552 8.000268 8.458872 8.616600 32 H 2.162167 2.747513 7.378888 8.103572 7.855482 33 H 2.735225 2.166669 8.040378 8.499284 8.332947 34 H 1.091566 3.236093 6.057910 6.323683 6.699668 35 H 1.088991 3.599481 5.450157 5.938101 6.212437 36 H 5.535861 5.140167 7.553923 7.523704 7.524926 37 H 5.732908 6.287486 3.854981 3.551487 3.835068 38 H 3.426185 2.183695 8.789378 9.459948 9.015066 39 O 5.696835 7.518999 2.801945 3.120104 4.068751 40 H 5.443461 7.454565 3.660479 3.964541 4.912783 41 H 5.922127 6.856441 2.717449 3.932255 3.141252 16 17 18 19 20 16 C 0.000000 17 C 2.405248 0.000000 18 C 1.389173 1.388613 0.000000 19 H 2.142742 3.860439 3.385258 0.000000 20 H 3.857855 2.137590 3.380495 4.287618 0.000000 21 H 1.082862 3.386648 2.146311 2.466351 4.940663 22 H 3.387352 1.082657 2.146905 4.943088 2.458086 23 H 2.146809 2.145808 1.082956 4.278959 4.273063 24 H 8.914090 8.064386 8.885135 8.414698 6.732184 25 H 8.550425 7.779463 8.454583 8.329677 6.869120 26 C 8.810207 8.734225 9.216392 7.763728 7.625607 27 C 9.211920 8.891240 9.431299 8.487472 7.871664 28 H 5.565552 5.823176 5.487470 6.367777 6.776910 29 H 7.779916 7.521616 7.834848 7.648926 7.190623 30 H 3.871291 3.615385 4.013049 3.769557 3.300253 31 H 9.432055 9.568503 9.948080 8.252850 8.544293 32 H 9.151005 8.926599 9.526189 8.034413 7.586948 33 H 9.187988 9.026742 9.435803 8.544197 8.249574 34 H 7.161019 7.489993 7.702838 6.166184 6.843102 35 H 7.029762 7.259298 7.624766 5.723818 6.228118 36 H 7.478780 7.471306 7.451652 7.825286 7.827179 37 H 3.232267 3.535407 3.222605 4.109872 4.542041 38 H 10.267686 9.851656 10.449939 9.535817 8.735876 39 O 4.485592 5.194614 5.362180 2.683965 4.410277 40 H 5.337958 6.079049 6.254715 3.411940 5.172551 41 H 5.081526 4.499061 5.311933 4.220149 2.805015 21 22 23 24 25 21 H 0.000000 22 H 4.282056 0.000000 23 H 2.472715 2.473245 0.000000 24 H 9.723266 8.294798 9.675130 0.000000 25 H 9.268195 7.964497 9.109375 1.752475 0.000000 26 C 9.412840 9.282692 10.080588 2.884116 3.410651 27 C 9.839691 9.296351 10.201993 2.166584 2.211473 28 H 5.678922 6.119602 5.540956 7.435198 6.071084 29 H 8.278079 7.838399 8.368728 3.797765 2.284985 30 H 4.643093 4.257243 4.851871 5.088855 4.719367 31 H 9.948723 10.174847 10.805565 3.889949 4.292562 32 H 9.828280 9.450540 10.442815 2.754137 3.810644 33 H 9.724143 9.448137 10.136768 3.047861 2.445188 34 H 7.617774 8.158527 8.505963 4.080360 3.858084 35 H 7.607429 7.979076 8.566336 4.041852 4.507040 36 H 7.743229 7.727699 7.695409 6.139401 4.530499 37 H 3.607019 4.080179 3.590673 7.016537 6.136316 38 H 10.915439 10.206680 11.218147 2.413136 2.705229 39 O 5.066350 6.154062 6.405789 7.720149 8.195963 40 H 5.861132 7.028241 7.298603 7.635350 8.226032 41 H 6.017358 5.124500 6.361717 6.759858 7.452106 26 27 28 29 30 26 C 0.000000 27 C 1.527406 0.000000 28 H 7.488653 7.082519 0.000000 29 H 3.928228 3.023950 4.274514 0.000000 30 H 5.242881 5.429681 4.273620 4.289079 0.000000 31 H 1.091139 2.186767 7.990789 4.486980 6.031226 32 H 1.093955 2.154492 8.310050 4.785910 5.618370 33 H 2.147568 1.093415 6.492381 2.390228 5.501337 34 H 2.170217 2.815518 5.752240 3.181059 3.904385 35 H 2.200148 3.416440 6.934039 4.565341 3.943432 36 H 6.200131 5.444143 2.472831 2.453883 4.934565 37 H 7.098803 7.066072 2.483091 4.942904 2.450408 38 H 2.187257 1.091252 8.025239 3.829576 6.457988 39 O 6.970635 7.989544 8.182237 8.131674 4.461357 40 H 6.615532 7.767947 8.632624 8.211335 4.910069 41 H 6.990380 7.722456 8.457333 7.995621 4.285229 31 32 33 34 35 31 H 0.000000 32 H 1.761008 0.000000 33 H 2.471270 3.048747 0.000000 34 H 2.456183 3.061863 2.660643 0.000000 35 H 2.654236 2.456850 3.788106 1.765976 0.000000 36 H 6.620004 7.119089 4.667529 4.868190 6.379251 37 H 7.739454 7.697511 6.802285 5.357550 5.940079 38 H 2.593203 2.481509 1.761284 3.835320 4.299113 39 O 7.459519 6.897722 8.350940 6.004720 4.838454 40 H 7.008678 6.490494 8.163126 5.791384 4.479651 41 H 7.767637 6.688821 8.297257 6.537953 5.287782 36 37 38 39 40 36 H 0.000000 37 H 4.284962 0.000000 38 H 6.223306 8.107099 0.000000 39 O 9.053088 5.971993 8.903396 0.000000 40 H 9.299460 6.560886 8.636473 0.960033 0.000000 41 H 9.164094 6.203147 8.518410 2.593099 3.078475 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3841663 0.1861514 0.1393236 Leave Link 202 at Thu Mar 1 03:24:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.9212246462 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027531132 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.9184715331 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.68% GePol: Cavity surface area = 390.950 Ang**2 GePol: Cavity volume = 491.313 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145470717 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.9039244614 Hartrees. Leave Link 301 at Thu Mar 1 03:24:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40779 LenP2D= 87867. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 03:24:54 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:24:55 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000117 -0.000026 0.000091 Rot= 1.000000 0.000027 0.000001 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18516730640 Leave Link 401 at Thu Mar 1 03:25:02 2018, MaxMem= 3087007744 cpu: 88.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 9.45D-15 for 3354 2880. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 6.16D-14 for 1054 999. E= -1403.72240612501 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72240612501 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=7.86D-04 OVMax= 6.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72243173901 Delta-E= -0.000025613999 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72243173901 IErMin= 2 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.91D-04 DE=-2.56D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.10D+00 E= -1403.72243285007 Delta-E= -0.000001111059 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72243285007 IErMin= 3 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.426D+00 0.630D+00 Coeff: -0.560D-01 0.426D+00 0.630D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=9.03D-07 MaxDP=8.80D-05 DE=-1.11D-06 OVMax= 6.41D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 1.11D+00 7.76D-01 E= -1403.72243297761 Delta-E= -0.000000127544 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72243297761 IErMin= 4 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.796D-01 0.259D+00 0.819D+00 Coeff: 0.198D-02-0.796D-01 0.259D+00 0.819D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.13D-05 DE=-1.28D-07 OVMax= 3.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.11D+00 9.18D-01 9.11D-01 E= -1403.72243300402 Delta-E= -0.000000026403 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72243300402 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.456D-01 0.784D-01 0.313D+00 0.652D+00 Coeff: 0.262D-02-0.456D-01 0.784D-01 0.313D+00 0.652D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=2.35D-06 DE=-2.64D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 1.11D+00 9.29D-01 9.40D-01 9.74D-01 E= -1403.72243300522 Delta-E= -0.000000001206 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72243300522 IErMin= 6 ErrMin= 6.38D-07 ErrMax= 6.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-03-0.854D-02-0.539D-02 0.117D-01 0.298D+00 0.704D+00 Coeff: 0.915D-03-0.854D-02-0.539D-02 0.117D-01 0.298D+00 0.704D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.03D-06 DE=-1.21D-09 OVMax= 4.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.11D+00 9.33D-01 9.51D-01 1.05D+00 CP: 8.97D-01 E= -1403.72243300559 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72243300559 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-05 0.291D-02-0.121D-01-0.365D-01 0.223D-01 0.255D+00 Coeff-Com: 0.768D+00 Coeff: -0.713D-05 0.291D-02-0.121D-01-0.365D-01 0.223D-01 0.255D+00 Coeff: 0.768D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.02D-07 DE=-3.67D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.11D+00 9.33D-01 9.54D-01 1.09D+00 CP: 9.93D-01 9.21D-01 E= -1403.72243300555 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72243300559 IErMin= 8 ErrMin= 4.45D-08 ErrMax= 4.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.212D-02-0.474D-02-0.171D-01-0.186D-01 0.424D-01 Coeff-Com: 0.331D+00 0.665D+00 Coeff: -0.900D-04 0.212D-02-0.474D-02-0.171D-01-0.186D-01 0.424D-01 Coeff: 0.331D+00 0.665D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=1.48D-07 DE= 3.41D-11 OVMax= 4.42D-07 Error on total polarization charges = 0.00977 SCF Done: E(RM062X) = -1403.72243301 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398796757388D+03 PE=-6.852842416408D+03 EE= 2.274419301554D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 03:38:09 2018, MaxMem= 3087007744 cpu: 9368.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:38:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56146337D+02 Leave Link 801 at Thu Mar 1 03:38:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:38:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:38:10 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:38:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:38:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40779 LenP2D= 87867. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 03:38:30 2018, MaxMem= 3087007744 cpu: 236.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:38:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:42:19 2018, MaxMem= 3087007744 cpu: 2750.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.14870210D+00-3.16943940D-01 1.98776198D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000148872 0.000088895 -0.000037434 2 6 0.000026700 0.000036299 -0.000007596 3 6 0.000083812 0.000030607 -0.000080552 4 6 0.000055371 -0.000013981 0.000068555 5 6 0.000158219 -0.000050974 -0.000085296 6 6 0.000135927 -0.000084114 0.000071007 7 6 0.000183272 -0.000113162 -0.000007736 8 8 -0.000403203 -0.000292491 -0.000089256 9 14 -0.000416541 0.000109195 -0.000200884 10 1 -0.000024378 -0.000026298 -0.000006108 11 6 0.000088943 -0.000024299 0.000054990 12 6 -0.000035718 0.000140271 0.000032236 13 6 -0.000092717 0.000013058 -0.000067954 14 6 0.000023022 -0.000014930 -0.000019590 15 6 -0.000049138 0.000004778 -0.000091627 16 6 0.000187043 -0.000052789 0.000008469 17 6 0.000116499 -0.000029746 -0.000067011 18 6 0.000238318 -0.000056740 -0.000008521 19 1 -0.000001099 -0.000001445 -0.000000752 20 1 -0.000011376 0.000001716 -0.000010031 21 1 0.000023725 -0.000004141 0.000000831 22 1 0.000012356 -0.000003303 -0.000007115 23 1 0.000030475 -0.000008661 -0.000005402 24 1 -0.000006644 -0.000014294 0.000002711 25 1 -0.000022283 0.000019500 -0.000022332 26 6 0.000265995 -0.000141237 0.000293435 27 6 0.000137919 0.000067456 0.000406937 28 1 0.000018565 -0.000014224 -0.000002578 29 1 0.000003477 0.000007907 -0.000008039 30 1 0.000001240 -0.000000466 0.000010544 31 1 0.000020654 0.000019502 0.000046322 32 1 0.000036722 -0.000037838 0.000042831 33 1 -0.000008197 0.000045454 -0.000011313 34 1 -0.000006675 0.000007480 0.000004305 35 1 0.000020036 -0.000003924 -0.000008254 36 1 0.000015276 -0.000005394 -0.000011680 37 1 0.000012670 -0.000010204 0.000010436 38 1 -0.000021603 0.000005791 0.000065180 39 8 -0.000596632 0.000309701 -0.000321209 40 1 -0.000058186 0.000088376 0.000061189 41 1 0.000007030 0.000008669 -0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596632 RMS 0.000120413 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:42:20 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 300 Point Number: 85 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.010728 -0.089109 -1.236772 2 6 1.922704 -0.345109 0.576439 3 6 2.973630 -0.818479 1.362045 4 6 0.707777 -0.050959 1.194589 5 6 2.811833 -0.988212 2.729636 6 6 0.539019 -0.231797 2.560665 7 6 1.593763 -0.697124 3.331748 8 8 -1.099842 -0.060497 -1.982618 9 14 -2.548397 0.609562 -1.627653 10 1 -0.259702 0.415795 -1.913884 11 6 1.889473 -1.831520 -1.902483 12 6 3.830049 0.022784 -1.621772 13 6 -2.786112 1.051651 0.163120 14 6 -3.375160 0.155571 1.059254 15 6 -2.373007 2.295760 0.646408 16 6 -3.548926 0.493808 2.394400 17 6 -2.535489 2.635928 1.982718 18 6 -3.128188 1.734343 2.856844 19 1 -3.713314 -0.810186 0.702088 20 1 -1.922428 3.016202 -0.029455 21 1 -4.015742 -0.207697 3.074520 22 1 -2.208711 3.604277 2.340017 23 1 -3.265649 2.000043 3.897662 24 1 3.938512 0.740793 -2.436569 25 1 4.391995 0.416792 -0.775080 26 6 3.105621 -1.994275 -2.815801 27 6 4.286692 -1.367287 -2.077610 28 1 1.471316 -0.830492 4.399085 29 1 3.928845 -1.056516 0.908966 30 1 -0.120153 0.325298 0.604983 31 1 3.283447 -3.042144 -3.062650 32 1 2.939070 -1.460440 -3.756023 33 1 4.530958 -1.985491 -1.209443 34 1 1.932407 -2.540584 -1.073688 35 1 0.941501 -1.971071 -2.419953 36 1 3.638466 -1.350740 3.327778 37 1 -0.415314 0.002245 3.016003 38 1 5.180349 -1.311266 -2.701366 39 8 -3.659559 -0.543937 -1.968097 40 1 -3.454620 -1.151159 -2.682901 41 1 -2.732760 1.831568 -2.439458 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11639 NET REACTION COORDINATE UP TO THIS POINT = 9.87964 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. Point Number 86 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:42:20 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.009892 -0.088710 -1.236942 2 6 0 1.923065 -0.344622 0.576365 3 6 0 2.974786 -0.818003 1.360948 4 6 0 0.708523 -0.051200 1.195569 5 6 0 2.814060 -0.988853 2.728493 6 6 0 0.540910 -0.232989 2.561689 7 6 0 1.596305 -0.698647 3.331663 8 8 0 -1.104096 -0.063725 -1.983562 9 14 0 -2.551071 0.610144 -1.628899 10 1 0 -0.263323 0.411457 -1.914788 11 6 0 1.890738 -1.831862 -1.901559 12 6 0 3.829271 0.024619 -1.621188 13 6 0 -2.787389 1.051812 0.162119 14 6 0 -3.374795 0.155343 1.058953 15 6 0 -2.373664 2.295824 0.645081 16 6 0 -3.546255 0.493089 2.394513 17 6 0 -2.533843 2.635514 1.981806 18 6 0 -3.124813 1.733516 2.856663 19 1 0 -3.713429 -0.810365 0.702088 20 1 0 -1.924355 3.016521 -0.031352 21 1 0 -4.011791 -0.208705 3.075206 22 1 0 -2.206587 3.603787 2.338869 23 1 0 -3.260428 1.998804 3.897825 24 1 0 3.937422 0.740295 -2.438027 25 1 0 4.389922 0.421895 -0.775219 26 6 0 3.109229 -1.995904 -2.811539 27 6 0 4.288218 -1.366063 -2.072532 28 1 0 1.474602 -0.832926 4.398971 29 1 0 3.929817 -1.055242 0.907120 30 1 0 -0.120010 0.325115 0.606786 31 1 0 3.288368 -3.044148 -3.055501 32 1 0 2.944368 -1.464507 -3.753349 33 1 0 4.531620 -1.981965 -1.202730 34 1 0 1.931257 -2.539954 -1.071844 35 1 0 0.944201 -1.972079 -2.421513 36 1 0 3.641244 -1.351551 3.325767 37 1 0 -0.413118 0.000448 3.017956 38 1 0 5.182786 -1.310512 -2.694796 39 8 0 -3.665796 -0.539698 -1.970764 40 1 0 -3.462154 -1.147252 -2.685425 41 1 0 -2.731581 1.833370 -2.439799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833333 0.000000 3 C 2.865644 1.394911 0.000000 4 C 2.758999 1.394498 2.398184 0.000000 5 C 4.145071 2.416725 1.387516 2.768092 0.000000 6 C 4.075331 2.421638 2.776288 1.388318 2.401326 7 C 4.627659 2.797101 2.407940 2.402133 1.389591 8 O 3.202341 3.974397 5.328411 3.659593 6.197683 9 Si 4.630811 5.078647 6.443127 4.363479 7.094243 10 H 2.424283 3.399675 4.767323 3.291331 5.743798 11 C 1.869357 2.890162 3.584274 3.763057 4.795890 12 C 1.862962 2.932439 3.214544 4.204633 4.580120 13 C 5.125628 4.930517 6.175440 3.808681 6.490518 14 C 5.858801 5.343237 6.430846 4.090820 6.511411 15 C 5.333252 5.043665 6.230113 3.912983 6.483995 16 C 6.663087 5.824164 6.731359 4.453858 6.539213 17 C 6.198973 5.542608 6.531251 4.283636 6.503357 18 C 6.814932 5.916036 6.778829 4.543006 6.534365 19 H 6.085806 5.657101 6.720594 4.513703 6.837126 20 H 5.155018 5.144827 6.375238 4.224724 6.790607 21 H 7.407407 6.440900 7.219569 5.083227 6.879032 22 H 6.648281 5.979162 6.881510 4.812892 6.815500 23 H 7.648517 6.587286 7.297125 5.220849 6.869704 24 H 2.417691 3.784341 4.217484 4.924965 5.562807 25 H 2.477589 2.915426 2.846606 4.202443 4.092621 26 C 2.706527 3.951153 4.337646 5.059860 5.638548 27 C 2.742374 3.695125 3.716754 5.022307 5.036394 28 H 5.709983 3.879675 3.388268 3.385226 2.146849 29 H 3.036000 2.154398 1.083663 3.386449 2.136988 30 H 2.847291 2.150262 3.384264 1.083857 3.851872 31 H 3.698145 4.726726 4.955711 5.803873 6.156606 32 H 3.016350 4.587333 5.155087 5.611437 6.500576 33 H 3.153522 3.556773 3.217295 4.908744 4.403498 34 H 2.458056 2.745203 3.157933 3.581918 4.198549 35 H 2.466980 3.548812 4.445467 4.102268 5.566477 36 H 5.007433 3.394887 2.142278 3.850910 1.082829 37 H 4.897252 3.396791 3.859201 2.140523 3.387799 38 H 3.699378 4.717968 4.644016 6.061340 5.926752 39 O 5.740673 6.145022 7.434722 5.422081 8.017063 40 H 5.758637 6.346973 7.610239 5.801551 8.290142 41 H 5.255742 5.958743 7.351059 5.348066 8.088900 6 7 8 9 10 6 C 0.000000 7 C 1.386923 0.000000 8 O 4.836735 5.995574 0.000000 9 Si 5.275628 6.597032 1.635121 0.000000 10 H 4.593578 5.675896 0.968208 2.314087 0.000000 11 C 4.929403 5.362600 3.478803 5.076161 3.110086 12 C 5.326926 5.480875 4.947447 6.407157 4.121307 13 C 4.299561 5.685674 2.946497 1.859748 3.330842 14 C 4.212098 5.532300 3.802758 2.847791 4.311611 15 C 4.308483 5.652011 3.753536 2.836190 3.815404 16 C 4.154523 5.361381 5.043979 4.146316 5.417969 17 C 4.244842 5.476939 5.005418 4.140002 5.028434 18 C 4.170333 5.331978 5.544470 4.659550 5.718628 19 H 4.678770 5.926248 3.818221 2.966888 4.499347 20 H 4.833292 6.124328 3.737896 2.955602 3.618386 21 H 4.581634 5.635295 5.836681 4.993277 6.271814 22 H 4.724324 5.827397 5.774906 4.982344 5.662230 23 H 4.606118 5.584320 6.595036 5.742494 6.729694 24 H 6.122152 6.390674 5.125417 6.540044 4.245960 25 H 5.136022 5.091797 5.646252 6.995827 4.790764 26 C 6.210935 6.458386 4.708607 6.342643 4.239535 27 C 6.066480 6.074304 5.548068 7.132887 4.888864 28 H 2.146464 1.082584 6.926621 7.390785 6.665765 29 H 3.859843 3.383910 5.888924 7.155893 5.262774 30 H 2.137743 3.379169 2.798129 3.315054 2.527119 31 H 6.855944 7.011442 5.415322 7.034777 5.084972 32 H 6.868257 7.252669 4.635126 6.246384 4.145941 33 H 5.758085 5.551910 6.004219 7.554149 5.406198 34 H 4.523021 4.784713 4.021979 5.506786 3.773269 35 H 5.293334 5.928398 2.833573 4.417356 2.719582 36 H 3.383351 2.146647 7.236416 8.169560 6.768844 37 H 1.082978 2.150564 5.049431 5.151294 4.952104 38 H 7.094978 7.039562 6.448661 8.039752 5.764867 39 O 6.191412 7.471995 2.605575 1.637565 3.533363 40 H 6.662778 7.873665 2.688323 2.243827 3.640875 41 H 6.324075 7.645356 2.540832 1.478657 2.896510 11 12 13 14 15 11 C 0.000000 12 C 2.698711 0.000000 13 C 5.870198 6.929321 0.000000 14 C 6.359203 7.687575 1.397503 0.000000 15 C 6.458196 6.983606 1.397135 2.399003 0.000000 16 C 7.309072 8.410928 2.423145 1.388233 2.772244 17 C 7.390190 7.764507 2.425625 2.776707 1.388482 18 C 7.778711 8.445754 2.799847 2.405178 2.402397 19 H 6.263316 7.936444 2.148679 1.083798 3.383288 20 H 6.446661 6.677070 2.154609 3.388050 1.085746 21 H 7.889403 9.142910 3.402079 2.145593 3.855079 22 H 8.019700 8.057548 3.404137 3.859360 2.146532 23 H 8.651091 9.198953 3.882790 3.386830 3.384511 24 H 3.330572 1.091382 7.216709 8.126473 7.194097 25 H 3.548800 1.089873 7.265617 7.982861 7.160653 26 C 1.529606 2.453143 7.273330 7.851825 7.773627 27 C 2.448287 1.532430 7.804102 8.416808 8.073135 28 H 6.392786 6.520902 6.298231 5.970682 6.220122 29 H 3.556636 2.751101 7.079234 7.405803 7.143681 30 H 3.871364 4.544336 2.800130 3.290426 2.994013 31 H 2.180501 3.430330 8.002799 8.459505 8.617901 32 H 2.161992 2.747118 7.383481 8.106416 7.859245 33 H 2.735900 2.166745 8.039559 8.496747 8.330477 34 H 1.091541 3.237479 6.057150 6.321322 6.698129 35 H 1.089012 3.598743 5.453791 5.940817 6.215080 36 H 5.533525 5.138245 7.557257 7.525555 7.527851 37 H 5.732952 6.286502 3.859836 3.554323 3.839665 38 H 3.426166 2.183395 8.790121 9.458941 9.014454 39 O 5.705222 7.524406 2.802445 3.122011 4.068469 40 H 5.453127 7.461284 3.660560 3.965445 4.912418 41 H 5.923636 6.854668 2.717338 3.933289 3.139817 16 17 18 19 20 16 C 0.000000 17 C 2.405263 0.000000 18 C 1.389192 1.388603 0.000000 19 H 2.142718 3.860464 3.385261 0.000000 20 H 3.857861 2.137627 3.380507 4.287631 0.000000 21 H 1.082858 3.386655 2.146326 2.466313 4.940665 22 H 3.387366 1.082656 2.146896 4.943113 2.458147 23 H 2.146817 2.145798 1.082953 4.278946 4.273087 24 H 8.911789 8.062510 8.882308 8.414298 6.733032 25 H 8.546062 7.774305 8.448796 8.328578 6.866988 26 C 8.808719 8.733296 9.214139 7.765291 7.628291 27 C 9.208144 8.887677 9.426419 8.487266 7.872073 28 H 5.566433 5.825839 5.488165 6.370488 6.782250 29 H 7.778259 7.520341 7.832348 7.649916 7.192448 30 H 3.868248 3.613200 4.009286 3.769756 3.302506 31 H 9.430099 9.567192 9.945282 8.254358 8.546910 32 H 9.151862 8.928212 9.526519 8.037729 7.591926 33 H 9.182490 9.021262 9.428915 8.542940 8.248431 34 H 7.156684 7.486479 7.698023 6.164479 6.842718 35 H 7.031028 7.260574 7.625447 5.727127 6.231181 36 H 7.478641 7.472256 7.450987 7.827374 7.831104 37 H 3.232325 3.537606 3.222240 4.112507 4.547396 38 H 10.264025 9.848254 10.445142 9.535807 8.736625 39 O 4.487381 5.194815 5.363228 2.686945 4.409153 40 H 5.338873 6.078991 6.255187 3.413485 5.171647 41 H 5.082383 4.498125 5.311978 4.221945 2.802155 21 22 23 24 25 21 H 0.000000 22 H 4.282061 0.000000 23 H 2.472720 2.473235 0.000000 24 H 9.720408 8.292597 9.671396 0.000000 25 H 9.263488 7.958386 9.102298 1.752446 0.000000 26 C 9.410461 9.281225 10.076993 2.883089 3.410649 27 C 9.835082 9.292059 10.195565 2.166423 2.211371 28 H 5.678248 6.122057 5.539887 7.435392 6.070083 29 H 8.275648 7.836574 8.364874 3.796580 2.285584 30 H 4.639399 4.254833 4.847102 5.089795 4.717922 31 H 9.945734 10.172944 10.801242 3.889030 4.292618 32 H 9.828242 9.451722 10.441957 2.752705 3.810171 33 H 9.717770 9.441768 10.128090 3.047906 2.445688 34 H 7.612658 8.154769 8.500089 4.080587 3.860773 35 H 7.608237 7.979911 8.566262 4.039384 4.507149 36 H 7.741951 7.728289 7.693191 6.138800 4.530310 37 H 3.605200 4.081879 3.588143 7.017287 6.134736 38 H 10.910873 10.202497 11.211694 2.413021 2.704560 39 O 5.068637 6.153918 6.406922 7.724354 8.200524 40 H 5.862409 7.027969 7.299147 7.640534 8.232023 41 H 6.018661 5.123052 6.361802 6.757989 7.448415 26 27 28 29 30 26 C 0.000000 27 C 1.527365 0.000000 28 H 7.484382 7.076795 0.000000 29 H 3.922580 3.017183 4.274403 0.000000 30 H 5.244050 5.428748 4.273700 4.289135 0.000000 31 H 1.091065 2.186755 7.984260 4.479908 6.031693 32 H 1.093877 2.154244 8.307793 4.781065 5.621738 33 H 2.147476 1.093223 6.484189 2.381691 5.498603 34 H 2.170287 2.816853 5.749112 3.180394 3.903091 35 H 2.200008 3.416357 6.935272 4.564460 3.947182 36 H 6.193929 5.436949 2.472868 2.453757 4.934683 37 H 7.097560 7.062788 2.482982 4.942792 2.450523 38 H 2.187014 1.091124 8.018744 3.822159 6.457195 39 O 6.980574 7.997473 8.190433 8.138878 4.468139 40 H 6.627156 7.777646 8.640545 8.219250 4.916955 41 H 6.994040 7.723266 8.459898 7.995008 4.286818 31 32 33 34 35 31 H 0.000000 32 H 1.760850 0.000000 33 H 2.471168 3.048407 0.000000 34 H 2.455780 3.061609 2.662775 0.000000 35 H 2.654504 2.456030 3.788813 1.765891 0.000000 36 H 6.611353 7.114230 4.658055 4.865730 6.378897 37 H 7.736759 7.698660 6.796660 5.355016 5.943147 38 H 2.593150 2.480880 1.761002 3.836397 4.298600 39 O 7.470564 6.908484 8.358687 6.011330 4.848398 40 H 7.021731 6.502663 8.172855 5.799323 4.490652 41 H 7.772326 6.694610 8.297060 6.537532 5.290855 36 37 38 39 40 36 H 0.000000 37 H 4.284915 0.000000 38 H 6.214918 8.103598 0.000000 39 O 9.061191 5.979883 8.911554 0.000000 40 H 9.307761 6.568286 8.646487 0.959860 0.000000 41 H 9.165062 6.206606 8.519755 2.593107 3.078665 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3839966 0.1861155 0.1392830 Leave Link 202 at Thu Mar 1 03:42:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.7583904584 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027524616 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.7556379969 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.70% GePol: Cavity surface area = 391.017 Ang**2 GePol: Cavity volume = 491.402 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145480915 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.7410899053 Hartrees. Leave Link 301 at Thu Mar 1 03:42:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87871. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 03:42:24 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:42:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000121 -0.000020 0.000090 Rot= 1.000000 0.000025 0.000000 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18523879196 Leave Link 401 at Thu Mar 1 03:42:32 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2338 700. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-14 for 1063 1000. E= -1403.72244958699 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72244958699 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.64D-04 OVMax= 6.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1403.72247337865 Delta-E= -0.000023791663 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72247337865 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.64D-04 DE=-2.38D-05 OVMax= 2.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.10D+00 E= -1403.72247442624 Delta-E= -0.000001047589 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72247442624 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 4.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.387D+00 0.664D+00 Coeff: -0.516D-01 0.387D+00 0.664D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=6.65D-05 DE=-1.05D-06 OVMax= 6.27D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.11D+00 8.17D-01 E= -1403.72247452284 Delta-E= -0.000000096604 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72247452284 IErMin= 4 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.782D-01 0.302D+00 0.775D+00 Coeff: 0.162D-02-0.782D-01 0.302D+00 0.775D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.37D-05 DE=-9.66D-08 OVMax= 3.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.11D+00 9.56D-01 8.85D-01 E= -1403.72247454949 Delta-E= -0.000000026645 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72247454949 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.467D-01 0.925D-01 0.305D+00 0.647D+00 Coeff: 0.268D-02-0.467D-01 0.925D-01 0.305D+00 0.647D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.40D-06 DE=-2.66D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 9.70D-01 9.14D-01 9.47D-01 E= -1403.72247455076 Delta-E= -0.000000001275 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72247455076 IErMin= 6 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-03-0.830D-02-0.526D-02 0.133D-01 0.267D+00 0.732D+00 Coeff: 0.899D-03-0.830D-02-0.526D-02 0.133D-01 0.267D+00 0.732D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=1.17D-06 DE=-1.27D-09 OVMax= 4.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.11D+00 9.74D-01 9.25D-01 1.02D+00 CP: 9.40D-01 E= -1403.72247455102 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72247455102 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-05 0.295D-02-0.144D-01-0.354D-01 0.183D-01 0.291D+00 Coeff-Com: 0.737D+00 Coeff: 0.684D-05 0.295D-02-0.144D-01-0.354D-01 0.183D-01 0.291D+00 Coeff: 0.737D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=6.44D-07 DE=-2.60D-10 OVMax= 1.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.48D-09 CP: 1.00D+00 1.11D+00 9.74D-01 9.29D-01 1.06D+00 CP: 1.03D+00 8.99D-01 E= -1403.72247455098 Delta-E= 0.000000000041 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72247455102 IErMin= 8 ErrMin= 4.88D-08 ErrMax= 4.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-04 0.216D-02-0.576D-02-0.170D-01-0.190D-01 0.528D-01 Coeff-Com: 0.316D+00 0.671D+00 Coeff: -0.880D-04 0.216D-02-0.576D-02-0.170D-01-0.190D-01 0.528D-01 Coeff: 0.316D+00 0.671D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=1.38D-07 DE= 4.09D-11 OVMax= 4.45D-07 Error on total polarization charges = 0.00977 SCF Done: E(RM062X) = -1403.72247455 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398797158853D+03 PE=-6.852514936481D+03 EE= 2.274254213172D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 03:55:39 2018, MaxMem= 3087007744 cpu: 9369.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56328542D+02 Leave Link 801 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 03:55:40 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87871. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 03:56:00 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 03:56:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 03:59:49 2018, MaxMem= 3087007744 cpu: 2743.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15134367D+00-3.17696564D-01 1.99951158D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000153989 0.000059443 -0.000027054 2 6 0.000019149 0.000030146 -0.000003091 3 6 0.000078109 0.000032740 -0.000071373 4 6 0.000047727 -0.000021569 0.000069379 5 6 0.000150229 -0.000040968 -0.000077240 6 6 0.000126309 -0.000084018 0.000069689 7 6 0.000174869 -0.000103936 -0.000004253 8 8 -0.000401663 -0.000286590 -0.000083960 9 14 -0.000449103 0.000077253 -0.000221276 10 1 -0.000027454 -0.000027976 -0.000005116 11 6 0.000081034 -0.000026393 0.000062144 12 6 -0.000066015 0.000128615 0.000041946 13 6 -0.000091357 0.000007793 -0.000067500 14 6 0.000026155 -0.000013938 -0.000016316 15 6 -0.000044719 0.000007430 -0.000086653 16 6 0.000185187 -0.000052096 0.000001257 17 6 0.000112984 -0.000032955 -0.000065214 18 6 0.000234098 -0.000055727 -0.000014758 19 1 0.000000105 -0.000001127 0.000001573 20 1 -0.000011887 0.000000397 -0.000007883 21 1 0.000023380 -0.000005500 0.000002376 22 1 0.000012175 -0.000002742 -0.000006842 23 1 0.000030849 -0.000007766 -0.000003279 24 1 -0.000005579 0.000001741 -0.000017748 25 1 -0.000012437 0.000034752 0.000002410 26 6 0.000243079 -0.000095370 0.000296864 27 6 0.000065802 0.000101499 0.000317790 28 1 0.000019551 -0.000013087 -0.000001830 29 1 0.000003891 0.000007442 -0.000008899 30 1 0.000001005 -0.000002061 0.000010818 31 1 0.000031623 -0.000025302 0.000044349 32 1 0.000031299 -0.000019101 0.000000188 33 1 0.000007464 -0.000001812 0.000084814 34 1 -0.000008785 0.000004542 0.000007997 35 1 0.000023598 -0.000006043 -0.000003376 36 1 0.000016131 -0.000003644 -0.000011077 37 1 0.000013558 -0.000010779 0.000010335 38 1 0.000054884 0.000000447 0.000012769 39 8 -0.000525355 0.000478092 -0.000157891 40 1 -0.000024671 -0.000030172 -0.000077943 41 1 0.000008767 -0.000001657 0.000003875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525355 RMS 0.000116123 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 03:59:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 300 Point Number: 86 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.009892 -0.088710 -1.236942 2 6 1.923065 -0.344622 0.576365 3 6 2.974786 -0.818003 1.360948 4 6 0.708523 -0.051200 1.195569 5 6 2.814060 -0.988853 2.728493 6 6 0.540910 -0.232989 2.561689 7 6 1.596305 -0.698647 3.331663 8 8 -1.104096 -0.063725 -1.983562 9 14 -2.551071 0.610144 -1.628899 10 1 -0.263323 0.411457 -1.914788 11 6 1.890738 -1.831862 -1.901559 12 6 3.829271 0.024619 -1.621188 13 6 -2.787389 1.051812 0.162119 14 6 -3.374795 0.155343 1.058953 15 6 -2.373664 2.295824 0.645081 16 6 -3.546255 0.493089 2.394513 17 6 -2.533843 2.635514 1.981806 18 6 -3.124813 1.733516 2.856663 19 1 -3.713429 -0.810365 0.702088 20 1 -1.924355 3.016521 -0.031352 21 1 -4.011791 -0.208705 3.075206 22 1 -2.206587 3.603787 2.338869 23 1 -3.260428 1.998804 3.897825 24 1 3.937422 0.740295 -2.438027 25 1 4.389922 0.421895 -0.775219 26 6 3.109229 -1.995904 -2.811539 27 6 4.288218 -1.366063 -2.072532 28 1 1.474602 -0.832926 4.398971 29 1 3.929817 -1.055242 0.907120 30 1 -0.120010 0.325115 0.606786 31 1 3.288368 -3.044148 -3.055501 32 1 2.944368 -1.464507 -3.753349 33 1 4.531620 -1.981965 -1.202730 34 1 1.931257 -2.539954 -1.071844 35 1 0.944201 -1.972079 -2.421513 36 1 3.641244 -1.351551 3.325767 37 1 -0.413118 0.000448 3.017956 38 1 5.182786 -1.310512 -2.694796 39 8 -3.665796 -0.539698 -1.970764 40 1 -3.462154 -1.147252 -2.685425 41 1 -2.731581 1.833370 -2.439799 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 9.99605 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. Point Number 87 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 03:59:50 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.008962 -0.088393 -1.237101 2 6 0 1.923361 -0.344231 0.576314 3 6 0 2.975914 -0.817499 1.359894 4 6 0 0.709184 -0.051595 1.196571 5 6 0 2.816286 -0.989396 2.727402 6 6 0 0.542748 -0.234266 2.562743 7 6 0 1.598835 -0.700125 3.331625 8 8 0 -1.108397 -0.066902 -1.984520 9 14 0 -2.553745 0.610807 -1.630182 10 1 0 -0.266955 0.407074 -1.915629 11 6 0 1.892016 -1.832232 -1.900707 12 6 0 3.828328 0.026635 -1.620830 13 6 0 -2.788682 1.051998 0.161091 14 6 0 -3.374380 0.155102 1.058631 15 6 0 -2.374325 2.295897 0.643751 16 6 0 -3.543511 0.492333 2.394596 17 6 0 -2.532166 2.635078 1.980893 18 6 0 -3.121377 1.732652 2.856460 19 1 0 -3.713440 -0.810583 0.702096 20 1 0 -1.926295 3.016862 -0.033228 21 1 0 -4.007710 -0.209780 3.075871 22 1 0 -2.204421 3.603267 2.337734 23 1 0 -3.255105 1.997507 3.897973 24 1 0 3.935929 0.739806 -2.439990 25 1 0 4.387682 0.427583 -0.775674 26 6 0 3.112892 -1.997555 -2.807342 27 6 0 4.289692 -1.364804 -2.067387 28 1 0 1.477924 -0.835232 4.398914 29 1 0 3.930777 -1.053878 0.905320 30 1 0 -0.119985 0.324680 0.608603 31 1 0 3.293501 -3.046375 -3.047976 32 1 0 2.949857 -1.468885 -3.751054 33 1 0 4.531567 -1.978177 -1.195179 34 1 0 1.930131 -2.539386 -1.070113 35 1 0 0.946933 -1.973177 -2.423107 36 1 0 3.644069 -1.352134 3.323816 37 1 0 -0.410978 -0.001471 3.019941 38 1 0 5.185805 -1.310296 -2.687778 39 8 0 -3.671651 -0.535412 -1.973235 40 1 0 -3.469731 -1.143094 -2.688455 41 1 0 -2.730421 1.835149 -2.440202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833373 0.000000 3 C 2.865480 1.394936 0.000000 4 C 2.759264 1.394482 2.398197 0.000000 5 C 4.144981 2.416761 1.387482 2.768175 0.000000 6 C 4.075523 2.421588 2.776203 1.388344 2.401314 7 C 4.627708 2.797090 2.407871 2.402192 1.389586 8 O 3.205780 3.978234 5.331989 3.663765 6.201318 9 Si 4.632677 5.081850 6.446530 4.367610 7.098339 10 H 2.426043 3.401724 4.769154 3.293784 5.745802 11 C 1.869497 2.889768 3.582742 3.763361 4.794167 12 C 1.862947 2.931533 3.213082 4.203918 4.578610 13 C 5.125703 4.932060 6.177598 3.811195 6.493760 14 C 5.857479 5.343036 6.431403 4.091118 6.512989 15 C 5.332509 5.044297 6.231465 3.914633 6.486694 16 C 6.660063 5.821742 6.729723 4.451577 6.538601 17 C 6.196340 5.540835 6.530304 4.282490 6.503847 18 C 6.811301 5.912858 6.776425 4.540040 6.533150 19 H 6.085059 5.657459 6.721622 4.514441 6.838945 20 H 5.155402 5.146682 6.377677 4.227716 6.794355 21 H 7.403838 6.437660 7.216986 5.079949 6.877220 22 H 6.645330 5.976950 6.880059 4.811379 6.815563 23 H 7.643977 6.582832 7.293264 5.216511 6.866850 24 H 2.417862 3.784661 4.217339 4.925725 5.562884 25 H 2.477389 2.914867 2.846748 4.201275 4.092513 26 C 2.707252 3.949379 4.333262 5.059238 5.633627 27 C 2.742322 3.691916 3.711040 5.019759 5.030095 28 H 5.710030 3.879661 3.388204 3.385270 2.146842 29 H 3.035705 2.154429 1.083640 3.386452 2.136874 30 H 2.847748 2.150290 3.384317 1.083887 3.851986 31 H 3.698508 4.723805 4.949552 5.802032 6.149299 32 H 3.018443 4.587446 5.152357 5.613227 6.497549 33 H 3.152234 3.551155 3.208680 4.903346 4.393918 34 H 2.457939 2.743989 3.156500 3.580178 4.196291 35 H 2.467170 3.550127 4.445611 4.105005 5.566870 36 H 5.007253 3.394918 2.142254 3.850990 1.082826 37 H 4.897558 3.396754 3.859105 2.140550 3.387744 38 H 3.699978 4.714988 4.637900 6.059094 5.919608 39 O 5.745528 6.151497 7.441737 5.428947 8.024676 40 H 5.764972 6.354710 7.618496 5.809314 8.298743 41 H 5.254448 5.958755 7.351159 5.349467 8.090003 6 7 8 9 10 6 C 0.000000 7 C 1.386911 0.000000 8 O 4.840651 5.999290 0.000000 9 Si 5.280439 6.601666 1.635199 0.000000 10 H 4.595950 5.678093 0.968207 2.313525 0.000000 11 C 4.929139 5.361429 3.482225 5.080001 3.110605 12 C 5.325917 5.479565 4.950987 6.408760 4.123467 13 C 4.303584 5.689686 2.946004 1.859705 3.329835 14 C 4.214007 5.534509 3.800623 2.847950 4.308806 15 C 4.312026 5.655688 3.754092 2.835929 3.815638 16 C 4.153761 5.361316 5.041744 4.146385 5.414900 17 C 4.245796 5.478433 5.005229 4.139806 5.027730 18 C 4.169034 5.331471 5.543065 4.659473 5.716443 19 H 4.680736 5.928481 3.815393 2.967282 4.495936 20 H 4.837879 6.129010 3.739799 2.955174 3.620475 21 H 4.579363 5.633755 5.833866 4.993427 6.268081 22 H 4.724852 5.828530 5.775231 4.982088 5.662202 23 H 4.602971 5.581999 6.593472 5.742416 6.727295 24 H 6.122895 6.391161 5.128690 6.541277 4.248517 25 H 5.134842 5.091100 5.649134 6.996226 4.792240 26 C 6.209078 6.454658 4.714206 6.348231 4.242729 27 C 6.062658 6.068924 5.552548 7.136303 4.891382 28 H 2.146448 1.082580 6.930197 7.395633 6.667937 29 H 3.859735 3.383792 5.892247 7.158839 5.264322 30 H 2.137826 3.379263 2.802603 3.319219 2.529849 31 H 6.852355 7.005432 5.420784 7.040981 5.087766 32 H 6.868952 7.251248 4.642804 6.254028 4.151613 33 H 5.750990 5.543129 6.007099 7.556039 5.406874 34 H 4.520626 4.782043 4.022682 5.508407 3.771433 35 H 5.295836 5.929804 2.837362 4.422720 2.719678 36 H 3.383349 2.146662 7.239902 8.173624 6.770724 37 H 1.082966 2.150491 5.053247 5.156547 4.954544 38 H 7.091106 7.033624 6.454268 8.044239 5.768722 39 O 6.198947 7.479752 2.605744 1.637442 3.533208 40 H 6.670910 7.882128 2.688794 2.243912 3.641162 41 H 6.326577 7.647487 2.540946 1.478635 2.895383 11 12 13 14 15 11 C 0.000000 12 C 2.698707 0.000000 13 C 5.871859 6.929028 0.000000 14 C 6.359411 7.686028 1.397513 0.000000 15 C 6.458899 6.982176 1.397118 2.399008 0.000000 16 C 7.307406 8.407410 2.423126 1.388212 2.772237 17 C 7.388982 7.760945 2.425618 2.776719 1.388490 18 C 7.776448 8.441268 2.799820 2.405174 2.402376 19 H 6.264143 7.935691 2.148738 1.083802 3.383320 20 H 6.448308 6.676647 2.154568 3.388034 1.085735 21 H 7.887043 9.138839 3.402067 2.145578 3.855071 22 H 8.018094 8.053359 3.404132 3.859372 2.146546 23 H 8.647800 9.193288 3.882761 3.386820 3.384490 24 H 3.329232 1.091427 7.216889 8.125445 7.193760 25 H 3.549762 1.089920 7.264133 7.980510 7.157521 26 C 1.529659 2.452958 7.275984 7.852667 7.775173 27 C 2.448494 1.532441 7.804514 8.415469 8.072182 28 H 6.391456 6.519550 6.302755 5.973534 6.224551 29 H 3.554740 2.749444 7.080941 7.406110 7.144489 30 H 3.872603 4.544048 2.802000 3.289737 2.994826 31 H 2.180488 3.430186 8.005480 8.460160 8.619337 32 H 2.162136 2.747025 7.388543 8.109648 7.863512 33 H 2.736111 2.166795 8.037878 8.493206 8.327108 34 H 1.091516 3.238967 6.056493 6.318992 6.696689 35 H 1.089013 3.597963 5.457525 5.943553 6.217827 36 H 5.531349 5.136583 7.560619 7.527380 7.530733 37 H 5.733083 6.285639 3.864751 3.557106 3.844334 38 H 3.426506 2.183691 8.791412 9.458316 9.014393 39 O 5.713265 7.529261 2.802650 3.123682 4.067921 40 H 5.462947 7.467915 3.660897 3.966744 4.912247 41 H 5.925171 6.852684 2.717249 3.934345 3.138449 16 17 18 19 20 16 C 0.000000 17 C 2.405270 0.000000 18 C 1.389211 1.388581 0.000000 19 H 2.142667 3.860480 3.385243 0.000000 20 H 3.857844 2.137644 3.380489 4.287648 0.000000 21 H 1.082857 3.386653 2.146339 2.466246 4.940648 22 H 3.387374 1.082656 2.146878 4.943129 2.458187 23 H 2.146828 2.145771 1.082951 4.278910 4.273074 24 H 8.909349 8.060553 8.879397 8.413636 6.733733 25 H 8.541583 7.768913 8.442841 8.327368 6.864539 26 C 8.807236 8.732420 9.211905 7.766844 7.631087 27 C 9.204202 8.883996 9.421382 8.486892 7.872439 28 H 5.567273 5.828439 5.488785 6.373173 6.787578 29 H 7.776484 7.518968 7.829723 7.650788 7.194240 30 H 3.865024 3.611058 4.005446 3.769680 3.304927 31 H 9.428085 9.565920 9.942440 8.255848 8.549726 32 H 9.153100 8.930303 9.527275 8.041359 7.597435 33 H 9.175881 9.014759 9.420912 8.540672 8.246486 34 H 7.152363 7.483035 7.693245 6.162742 6.842444 35 H 7.032289 7.261911 7.626148 5.730410 6.234376 36 H 7.478423 7.473097 7.450207 7.829408 7.834974 37 H 3.232284 3.539837 3.221827 4.115012 4.552840 38 H 10.260651 9.845280 10.440659 9.536117 8.738014 39 O 4.488945 5.194762 5.364034 2.689770 4.407782 40 H 5.340175 6.079179 6.255985 3.415522 5.170847 41 H 5.083261 4.497252 5.312060 4.223774 2.799391 21 22 23 24 25 21 H 0.000000 22 H 4.282059 0.000000 23 H 2.472728 2.473206 0.000000 24 H 9.717399 8.290353 9.667604 0.000000 25 H 9.258685 7.951988 9.095045 1.752573 0.000000 26 C 9.408045 9.279808 10.073389 2.881923 3.410874 27 C 9.830263 9.287644 10.188946 2.166418 2.211510 28 H 5.677483 6.124411 5.538675 7.435936 6.069412 29 H 8.273051 7.834632 8.360851 3.795844 2.286751 30 H 4.635457 4.252517 4.842240 5.090843 4.716554 31 H 9.942608 10.171074 10.796814 3.888127 4.292898 32 H 9.828530 9.453394 10.441507 2.751281 3.810094 33 H 9.710219 9.434380 10.118228 3.048241 2.446297 34 H 7.607510 8.151082 8.494231 4.080795 3.863827 35 H 7.608996 7.980813 8.566184 4.036665 4.507376 36 H 7.740553 7.728725 7.690797 6.138636 4.530582 37 H 3.603193 4.083623 3.585515 7.018257 6.133345 38 H 10.906489 10.198741 11.205474 2.413816 2.704323 39 O 5.070744 6.153526 6.407829 7.727828 8.204534 40 H 5.864124 7.027911 7.300032 7.645316 8.238004 41 H 6.019989 5.121679 6.361928 6.755738 7.444413 26 27 28 29 30 26 C 0.000000 27 C 1.527340 0.000000 28 H 7.480257 7.071035 0.000000 29 H 3.917056 3.010396 4.274282 0.000000 30 H 5.245278 5.427756 4.273777 4.289188 0.000000 31 H 1.091122 2.186694 7.977571 4.472663 6.032119 32 H 1.093921 2.154235 8.306027 4.776637 5.625604 33 H 2.147577 1.093379 6.474947 2.372209 5.494881 34 H 2.170361 2.818107 5.746207 3.179884 3.901787 35 H 2.199911 3.416240 6.936630 4.563646 3.950914 36 H 6.187876 5.429738 2.472894 2.453626 4.934793 37 H 7.096424 7.059453 2.482877 4.942673 2.450633 38 H 2.187142 1.091271 8.012195 3.814603 6.456832 39 O 6.990252 8.004983 8.198311 8.145662 4.474369 40 H 6.638913 7.787396 8.648981 8.227436 4.923997 41 H 6.997765 7.724033 8.462542 7.994408 4.288485 31 32 33 34 35 31 H 0.000000 32 H 1.760933 0.000000 33 H 2.471176 3.048555 0.000000 34 H 2.455148 3.061578 2.664220 0.000000 35 H 2.654919 2.455496 3.789121 1.765747 0.000000 36 H 6.602505 7.109806 4.647676 4.863513 6.378664 37 H 7.733965 7.700318 6.789945 5.352602 5.946286 38 H 2.593169 2.480961 1.761234 3.837566 4.298546 39 O 7.481534 6.919277 8.365390 6.017600 4.858073 40 H 7.035129 6.515089 8.182177 5.807510 4.501819 41 H 7.777294 6.700786 8.296265 6.537159 5.294013 36 37 38 39 40 36 H 0.000000 37 H 4.284861 0.000000 38 H 6.206283 8.100312 0.000000 39 O 9.068933 5.987394 8.919952 0.000000 40 H 9.316504 6.576097 8.657151 0.959994 0.000000 41 H 9.166068 6.210165 8.521840 2.592977 3.078659 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3838286 0.1860844 0.1392451 Leave Link 202 at Thu Mar 1 03:59:50 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.6043932704 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027518551 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.6016414153 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.51% GePol: Cavity surface area = 391.085 Ang**2 GePol: Cavity volume = 491.490 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145487649 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.5870926504 Hartrees. Leave Link 301 at Thu Mar 1 03:59:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40782 LenP2D= 87864. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 03:59:53 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 03:59:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000121 -0.000021 0.000090 Rot= 1.000000 0.000026 0.000000 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18524314437 Leave Link 401 at Thu Mar 1 04:00:01 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2010 1719. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 8.43D-14 for 1060 997. E= -1403.72248774872 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72248774872 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=7.59D-04 OVMax= 6.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72251324206 Delta-E= -0.000025493340 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72251324206 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.80D-04 DE=-2.55D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.10D+00 E= -1403.72251435664 Delta-E= -0.000001114588 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72251435664 IErMin= 3 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.412D+00 0.643D+00 Coeff: -0.545D-01 0.412D+00 0.643D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.84D-07 MaxDP=7.90D-05 DE=-1.11D-06 OVMax= 6.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-07 CP: 1.00D+00 1.11D+00 7.93D-01 E= -1403.72251447399 Delta-E= -0.000000117349 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72251447399 IErMin= 4 ErrMin= 5.82D-06 ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.811D-01 0.277D+00 0.802D+00 Coeff: 0.213D-02-0.811D-01 0.277D+00 0.802D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=2.81D-05 DE=-1.17D-07 OVMax= 3.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.11D+00 9.34D-01 9.03D-01 E= -1403.72251450136 Delta-E= -0.000000027368 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72251450136 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.462D-01 0.855D-01 0.310D+00 0.648D+00 Coeff: 0.268D-02-0.462D-01 0.855D-01 0.310D+00 0.648D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=2.33D-06 DE=-2.74D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 1.11D+00 9.47D-01 9.31D-01 9.67D-01 E= -1403.72251450256 Delta-E= -0.000000001200 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72251450256 IErMin= 6 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-03-0.809D-02-0.590D-02 0.924D-02 0.290D+00 0.714D+00 Coeff: 0.892D-03-0.809D-02-0.590D-02 0.924D-02 0.290D+00 0.714D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=1.11D-06 DE=-1.20D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.11D+00 9.51D-01 9.42D-01 1.05D+00 CP: 9.17D-01 E= -1403.72251450287 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72251450287 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.307D-02-0.131D-01-0.366D-01 0.212D-01 0.262D+00 Coeff-Com: 0.763D+00 Coeff: -0.157D-04 0.307D-02-0.131D-01-0.366D-01 0.212D-01 0.262D+00 Coeff: 0.763D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=7.22D-07 DE=-3.04D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 1.11D+00 9.51D-01 9.46D-01 1.09D+00 CP: 1.01D+00 9.09D-01 E= -1403.72251450279 Delta-E= 0.000000000074 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72251450287 IErMin= 8 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-04 0.214D-02-0.520D-02-0.171D-01-0.177D-01 0.469D-01 Coeff-Com: 0.329D+00 0.662D+00 Coeff: -0.898D-04 0.214D-02-0.520D-02-0.171D-01-0.177D-01 0.469D-01 Coeff: 0.329D+00 0.662D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=1.41D-07 DE= 7.41D-11 OVMax= 4.38D-07 Error on total polarization charges = 0.00977 SCF Done: E(RM062X) = -1403.72251450 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398796164923D+03 PE=-6.852205251691D+03 EE= 2.274099479615D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 04:13:10 2018, MaxMem= 3087007744 cpu: 9403.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:13:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56560929D+02 Leave Link 801 at Thu Mar 1 04:13:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:13:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:13:11 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:13:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:13:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40782 LenP2D= 87864. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 04:13:31 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:13:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:17:19 2018, MaxMem= 3087007744 cpu: 2740.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15321116D+00-3.18490282D-01 2.00424706D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000165352 0.000046210 -0.000025913 2 6 0.000017604 0.000024196 -0.000003108 3 6 0.000075772 0.000035453 -0.000066728 4 6 0.000042781 -0.000030425 0.000066077 5 6 0.000145789 -0.000029510 -0.000069495 6 6 0.000118405 -0.000084917 0.000069380 7 6 0.000168803 -0.000094151 -0.000000870 8 8 -0.000372000 -0.000273745 -0.000083036 9 14 -0.000384806 0.000104452 -0.000194462 10 1 -0.000024536 -0.000026540 -0.000005387 11 6 0.000086764 -0.000031345 0.000050901 12 6 -0.000045962 0.000132169 0.000023171 13 6 -0.000082553 0.000012967 -0.000065131 14 6 0.000029547 -0.000014500 -0.000020380 15 6 -0.000043443 0.000006314 -0.000084390 16 6 0.000183385 -0.000051471 0.000004198 17 6 0.000111359 -0.000028733 -0.000061565 18 6 0.000228388 -0.000056590 -0.000011753 19 1 -0.000000247 -0.000001530 -0.000000593 20 1 -0.000010843 0.000002519 -0.000010261 21 1 0.000023101 -0.000005762 0.000002589 22 1 0.000012056 -0.000002710 -0.000006451 23 1 0.000029916 -0.000007727 -0.000000940 24 1 -0.000008214 -0.000012917 0.000003308 25 1 -0.000022047 0.000020223 -0.000020113 26 6 0.000246586 -0.000123732 0.000265974 27 6 0.000128605 0.000075664 0.000363623 28 1 0.000018083 -0.000012867 0.000001137 29 1 0.000003792 0.000009025 -0.000006882 30 1 -0.000000458 -0.000002252 0.000009717 31 1 0.000021802 0.000012959 0.000042251 32 1 0.000033032 -0.000032366 0.000037609 33 1 -0.000005578 0.000046094 -0.000018771 34 1 -0.000005651 0.000002003 0.000010415 35 1 0.000017049 -0.000005363 -0.000008802 36 1 0.000016428 -0.000003311 -0.000009332 37 1 0.000011476 -0.000010699 0.000010232 38 1 -0.000026441 0.000009769 0.000061606 39 8 -0.000527818 0.000334424 -0.000273117 40 1 -0.000052447 0.000060008 0.000026378 41 1 0.000007873 0.000008713 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527818 RMS 0.000110882 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:17:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 300 Point Number: 87 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.008962 -0.088393 -1.237101 2 6 1.923361 -0.344231 0.576314 3 6 2.975914 -0.817499 1.359894 4 6 0.709184 -0.051595 1.196571 5 6 2.816286 -0.989396 2.727402 6 6 0.542748 -0.234266 2.562743 7 6 1.598835 -0.700125 3.331625 8 8 -1.108397 -0.066902 -1.984520 9 14 -2.553745 0.610807 -1.630182 10 1 -0.266955 0.407074 -1.915629 11 6 1.892016 -1.832232 -1.900707 12 6 3.828328 0.026635 -1.620830 13 6 -2.788682 1.051998 0.161091 14 6 -3.374380 0.155102 1.058631 15 6 -2.374325 2.295897 0.643751 16 6 -3.543511 0.492333 2.394596 17 6 -2.532166 2.635078 1.980893 18 6 -3.121377 1.732652 2.856460 19 1 -3.713440 -0.810583 0.702096 20 1 -1.926295 3.016862 -0.033228 21 1 -4.007710 -0.209780 3.075871 22 1 -2.204421 3.603267 2.337734 23 1 -3.255105 1.997507 3.897973 24 1 3.935929 0.739806 -2.439990 25 1 4.387682 0.427583 -0.775674 26 6 3.112892 -1.997555 -2.807342 27 6 4.289692 -1.364804 -2.067387 28 1 1.477924 -0.835232 4.398914 29 1 3.930777 -1.053878 0.905320 30 1 -0.119985 0.324680 0.608603 31 1 3.293501 -3.046375 -3.047976 32 1 2.949857 -1.468885 -3.751054 33 1 4.531567 -1.978177 -1.195179 34 1 1.930131 -2.539386 -1.070113 35 1 0.946933 -1.973177 -2.423107 36 1 3.644069 -1.352134 3.323816 37 1 -0.410978 -0.001471 3.019941 38 1 5.185805 -1.310296 -2.687778 39 8 -3.671651 -0.535412 -1.973235 40 1 -3.469731 -1.143094 -2.688455 41 1 -2.730421 1.835149 -2.440202 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 10.11247 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. Point Number 88 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:17:20 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.007961 -0.088207 -1.237218 2 6 0 1.923614 -0.343886 0.576308 3 6 0 2.977042 -0.816902 1.358913 4 6 0 0.709785 -0.052100 1.197604 5 6 0 2.818531 -0.989779 2.726395 6 6 0 0.544542 -0.235583 2.563843 7 6 0 1.601361 -0.701511 3.331660 8 8 0 -1.112644 -0.070149 -1.985485 9 14 0 -2.556340 0.611474 -1.631468 10 1 0 -0.270516 0.402604 -1.916507 11 6 0 1.893348 -1.832780 -1.899741 12 6 0 3.827335 0.028553 -1.620293 13 6 0 -2.789914 1.052192 0.160056 14 6 0 -3.373894 0.154858 1.058295 15 6 0 -2.374969 2.295997 0.642408 16 6 0 -3.540671 0.491554 2.394684 17 6 0 -2.530457 2.634654 1.979977 18 6 0 -3.117854 1.731768 2.856270 19 1 0 -3.713397 -0.810791 0.702060 20 1 0 -1.928274 3.017254 -0.035142 21 1 0 -4.003498 -0.210899 3.076546 22 1 0 -2.202240 3.602766 2.336595 23 1 0 -3.249652 1.996161 3.898155 24 1 0 3.934460 0.739488 -2.441396 25 1 0 4.385383 0.432770 -0.775879 26 6 0 3.116496 -1.999149 -2.803150 27 6 0 4.291197 -1.363315 -2.062578 28 1 0 1.481241 -0.837434 4.398941 29 1 0 3.931764 -1.052357 0.903622 30 1 0 -0.120048 0.324055 0.610437 31 1 0 3.298588 -3.048316 -3.040878 32 1 0 2.954950 -1.472971 -3.748421 33 1 0 4.532609 -1.974416 -1.188932 34 1 0 1.929188 -2.538972 -1.068239 35 1 0 0.949701 -1.974527 -2.424569 36 1 0 3.646937 -1.352487 3.321964 37 1 0 -0.408906 -0.003481 3.021954 38 1 0 5.188020 -1.308933 -2.681677 39 8 0 -3.677749 -0.531018 -1.975942 40 1 0 -3.477387 -1.138848 -2.691366 41 1 0 -2.729051 1.837055 -2.440543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833402 0.000000 3 C 2.865312 1.394964 0.000000 4 C 2.759515 1.394464 2.398207 0.000000 5 C 4.144887 2.416801 1.387451 2.768258 0.000000 6 C 4.075706 2.421542 2.776121 1.388373 2.401304 7 C 4.627754 2.797088 2.407809 2.402256 1.389585 8 O 3.209113 3.982032 5.335557 3.667919 6.204971 9 Si 4.634418 5.084976 6.449880 4.371676 7.102409 10 H 2.427712 3.403761 4.770976 3.296276 5.747824 11 C 1.869655 2.889384 3.581233 3.763667 4.792468 12 C 1.862928 2.930516 3.211458 4.203114 4.576941 13 C 5.125670 4.933523 6.179689 3.813642 6.496953 14 C 5.856007 5.342719 6.431880 4.091292 6.514513 15 C 5.331744 5.044916 6.232780 3.916313 6.489358 16 C 6.656887 5.819181 6.727961 4.449150 6.537876 17 C 6.193670 5.539020 6.529281 4.281346 6.504255 18 C 6.807564 5.909566 6.773887 4.536979 6.531795 19 H 6.084148 5.657712 6.722609 4.515054 6.840764 20 H 5.155853 5.148610 6.380147 4.230834 6.798129 21 H 7.400084 6.434247 7.214253 5.076483 6.875270 22 H 6.642380 5.974726 6.878539 4.809911 6.815538 23 H 7.639316 6.578235 7.289225 5.212052 6.863797 24 H 2.417958 3.784672 4.216794 4.926202 5.562529 25 H 2.477173 2.914089 2.846479 4.199971 4.092016 26 C 2.707895 3.947607 4.328963 5.058586 5.628808 27 C 2.742314 3.688957 3.705694 5.017428 5.024195 28 H 5.710085 3.879666 3.388158 3.385329 2.146850 29 H 3.035424 2.154467 1.083615 3.386456 2.136751 30 H 2.848194 2.150318 3.384371 1.083920 3.852102 31 H 3.698804 4.721073 4.943760 5.800340 6.142431 32 H 3.020017 4.587131 5.149348 5.614518 6.494254 33 H 3.151820 3.547049 3.201741 4.899473 4.386041 34 H 2.457847 2.742803 3.155090 3.578480 4.194064 35 H 2.467371 3.551445 4.445779 4.107728 5.567287 36 H 5.007074 3.394958 2.142237 3.851074 1.082828 37 H 4.897853 3.396720 3.859016 2.140580 3.387696 38 H 3.699920 4.711913 4.632158 6.056653 5.913001 39 O 5.750573 6.158268 7.449110 5.436103 8.032689 40 H 5.771259 6.362427 7.626799 5.817003 8.307402 41 H 5.252990 5.958624 7.351113 5.350759 8.090977 6 7 8 9 10 6 C 0.000000 7 C 1.386903 0.000000 8 O 4.844587 6.003039 0.000000 9 Si 5.285226 6.606288 1.635297 0.000000 10 H 4.598384 5.680339 0.968210 2.312977 0.000000 11 C 4.928884 5.360278 3.485715 5.083903 3.111195 12 C 5.324800 5.478119 4.954442 6.410244 4.125536 13 C 4.307569 5.693667 2.945545 1.859664 3.328881 14 C 4.215834 5.536671 3.798483 2.848107 4.306016 15 C 4.315594 5.659358 3.754722 2.835671 3.815981 16 C 4.152867 5.361140 5.039514 4.146467 5.411856 17 C 4.246738 5.479870 5.005102 4.139621 5.027123 18 C 4.167628 5.330838 5.541693 4.659415 5.714316 19 H 4.682643 5.930716 3.812527 2.967654 4.492509 20 H 4.842571 6.133751 3.741811 2.954742 3.622719 21 H 4.576914 5.632072 5.831038 4.993592 6.264353 22 H 4.725397 5.829609 5.775630 4.981841 5.662285 23 H 4.599671 5.579488 6.591940 5.742367 6.724952 24 H 6.123294 6.391244 5.131922 6.542389 4.250979 25 H 5.133469 5.090113 5.651936 6.996534 4.793678 26 C 6.207232 6.450999 4.719666 6.353681 4.245752 27 C 6.059123 6.063910 5.556952 7.139636 4.893775 28 H 2.146442 1.082587 6.933820 7.400489 6.670175 29 H 3.859628 3.383672 5.895568 7.161739 5.265852 30 H 2.137913 3.379363 2.807036 3.323291 2.532638 31 H 6.849024 6.999808 5.426076 7.047033 5.090340 32 H 6.869198 7.249476 4.649857 6.261047 4.156600 33 H 5.745567 5.536086 6.010791 7.558827 5.408290 34 H 4.518281 4.779418 4.023577 5.510218 3.769765 35 H 5.298334 5.931223 2.841253 4.428175 2.719891 36 H 3.383353 2.146682 7.243412 8.177669 6.772619 37 H 1.082958 2.150427 5.057088 5.161781 4.957061 38 H 7.087274 7.028037 6.458919 8.047734 5.771522 39 O 6.206824 7.487904 2.606196 1.637531 3.533329 40 H 6.678998 7.890613 2.689311 2.243955 3.641497 41 H 6.328991 7.649517 2.541117 1.478676 2.894246 11 12 13 14 15 11 C 0.000000 12 C 2.698695 0.000000 13 C 5.873566 6.928598 0.000000 14 C 6.359601 7.684301 1.397524 0.000000 15 C 6.459710 6.980666 1.397102 2.399018 0.000000 16 C 7.305695 8.403685 2.423120 1.388206 2.772245 17 C 7.387844 7.757270 2.425616 2.776737 1.388508 18 C 7.774174 8.436599 2.799809 2.405185 2.402377 19 H 6.264935 7.934763 2.148789 1.083810 3.383353 20 H 6.450144 6.676232 2.154528 3.388027 1.085736 21 H 7.884588 9.134527 3.402072 2.145581 3.855082 22 H 8.016580 8.049084 3.404131 3.859390 2.146567 23 H 8.644469 9.187410 3.882759 3.386833 3.384503 24 H 3.328076 1.091382 7.216824 8.124140 7.193154 25 H 3.550496 1.089882 7.262545 7.977958 7.154406 26 C 1.529679 2.452757 7.278527 7.853386 7.776654 27 C 2.448794 1.532344 7.804929 8.414173 8.071262 28 H 6.390145 6.518073 6.307266 5.976362 6.228987 29 H 3.552893 2.747621 7.082582 7.406344 7.145249 30 H 3.873848 4.543711 2.803785 3.288878 2.995704 31 H 2.180463 3.429979 8.008121 8.460825 8.620761 32 H 2.161962 2.746736 7.392977 8.112250 7.867181 33 H 2.736971 2.166880 8.037380 8.490973 8.324955 34 H 1.091507 3.240357 6.055997 6.316767 6.695447 35 H 1.089039 3.597216 5.461323 5.946268 6.220704 36 H 5.529192 5.134756 7.563940 7.529167 7.533578 37 H 5.733218 6.284681 3.869639 3.559801 3.849057 38 H 3.426471 2.183316 8.791917 9.457084 9.013538 39 O 5.721671 7.534314 2.803087 3.125595 4.067556 40 H 5.472934 7.474556 3.661132 3.967914 4.911979 41 H 5.926781 6.850525 2.717137 3.935413 3.136972 16 17 18 19 20 16 C 0.000000 17 C 2.405284 0.000000 18 C 1.389232 1.388571 0.000000 19 H 2.142642 3.860506 3.385247 0.000000 20 H 3.857854 2.137688 3.380508 4.287663 0.000000 21 H 1.082860 3.386663 2.146355 2.466214 4.940660 22 H 3.387390 1.082656 2.146869 4.943155 2.458255 23 H 2.146849 2.145769 1.082959 4.278909 4.273114 24 H 8.906555 8.058247 8.876092 8.412751 6.734236 25 H 8.536877 7.763497 8.436734 8.325922 6.862254 26 C 8.805620 8.731467 9.209554 7.768277 7.633864 27 C 9.200319 8.880370 9.416402 8.486579 7.872846 28 H 5.568021 5.830995 5.489290 6.375884 6.792975 29 H 7.774587 7.517506 7.826959 7.651631 7.196045 30 H 3.861639 3.608958 4.001532 3.769406 3.307533 31 H 9.426106 9.564669 9.939632 8.257362 8.552524 32 H 9.153698 8.931787 9.527394 8.044384 7.602397 33 H 9.170669 9.009574 9.414300 8.539701 8.245667 34 H 7.148096 7.479737 7.688538 6.161114 6.842438 35 H 7.033505 7.263338 7.626853 5.733635 6.237786 36 H 7.478104 7.473849 7.449288 7.831465 7.838863 37 H 3.232102 3.542097 3.221325 4.117441 4.558416 38 H 10.256766 9.841636 10.435624 9.535882 8.738517 39 O 4.490748 5.194906 5.365068 2.692812 4.406540 40 H 5.341359 6.079263 6.256673 3.417405 5.169957 41 H 5.084144 4.496288 5.312107 4.225633 2.796438 21 22 23 24 25 21 H 0.000000 22 H 4.282067 0.000000 23 H 2.472739 2.473201 0.000000 24 H 9.714015 8.287741 9.663364 0.000000 25 H 9.253584 7.945638 9.087605 1.752528 0.000000 26 C 9.405476 9.278329 10.069649 2.880983 3.410884 27 C 9.825508 9.283287 10.182378 2.166228 2.211421 28 H 5.676587 6.126719 5.537273 7.436073 6.068462 29 H 8.270310 7.832598 8.356639 3.794715 2.287378 30 H 4.631312 4.250305 4.837298 5.091689 4.715146 31 H 9.939531 10.169229 10.792422 3.887308 4.292936 32 H 9.828174 9.454477 10.440407 2.750041 3.809724 33 H 9.704093 9.428282 10.109774 3.048233 2.446800 34 H 7.602363 8.147548 8.488397 4.081051 3.866474 35 H 7.609654 7.981831 8.566083 4.034221 4.507457 36 H 7.739031 7.729060 7.688197 6.138025 4.530426 37 H 3.600985 4.085436 3.582755 7.018904 6.131807 38 H 10.901689 10.194302 11.198757 2.413540 2.703667 39 O 5.073088 6.153314 6.408972 7.731530 8.208723 40 H 5.865721 7.027751 7.300817 7.650235 8.243921 41 H 6.021346 5.120187 6.362031 6.753298 7.440316 26 27 28 29 30 26 C 0.000000 27 C 1.527303 0.000000 28 H 7.476213 7.065666 0.000000 29 H 3.911680 3.004036 4.274168 0.000000 30 H 5.246434 5.426906 4.273868 4.289248 0.000000 31 H 1.091065 2.186680 7.971302 4.465853 6.032583 32 H 1.093846 2.153984 8.303929 4.772064 5.628904 33 H 2.147484 1.093153 6.467450 2.364316 5.492533 34 H 2.170490 2.819568 5.743339 3.179398 3.900544 35 H 2.199757 3.416169 6.937998 4.562889 3.954631 36 H 6.181954 5.422959 2.472933 2.453483 4.934911 37 H 7.095279 7.056385 2.482786 4.942558 2.450741 38 H 2.186862 1.091116 8.006102 3.807674 6.456024 39 O 7.000103 8.012760 8.206595 8.152814 4.480819 40 H 6.650707 7.797221 8.657442 8.235711 4.930893 41 H 7.001312 7.724578 8.465105 7.993660 4.290052 31 32 33 34 35 31 H 0.000000 32 H 1.760800 0.000000 33 H 2.470986 3.048187 0.000000 34 H 2.454790 3.061360 2.666663 0.000000 35 H 2.655208 2.454621 3.789991 1.765680 0.000000 36 H 6.594159 7.105189 4.638900 4.861305 6.378453 37 H 7.731394 7.701487 6.784889 5.350241 5.949408 38 H 2.593151 2.480213 1.760886 3.838771 4.297961 39 O 7.492674 6.929765 8.373337 6.024413 4.868088 40 H 7.048551 6.527171 8.192406 5.816007 4.513164 41 H 7.782010 6.706317 8.296117 6.536974 5.297323 36 37 38 39 40 36 H 0.000000 37 H 4.284820 0.000000 38 H 6.198430 8.096986 0.000000 39 O 9.077094 5.995214 8.927770 0.000000 40 H 9.325329 6.583818 8.667082 0.959913 0.000000 41 H 9.166946 6.213656 8.522641 2.593000 3.078785 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3836494 0.1860563 0.1392067 Leave Link 202 at Thu Mar 1 04:17:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.4482828266 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027512352 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.4455315914 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.54% GePol: Cavity surface area = 391.150 Ang**2 GePol: Cavity volume = 491.577 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145500192 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.4309815722 Hartrees. Leave Link 301 at Thu Mar 1 04:17:21 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40789 LenP2D= 87868. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 04:17:23 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:17:24 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000124 -0.000013 0.000085 Rot= 1.000000 0.000024 -0.000001 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18531412344 Leave Link 401 at Thu Mar 1 04:17:31 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1939 1769. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 6.08D-14 for 1064 997. E= -1403.72252757687 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72252757687 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.53D-04 OVMax= 6.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72255171104 Delta-E= -0.000024134174 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72255171104 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.76D-04 DE=-2.41D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.10D+00 E= -1403.72255277883 Delta-E= -0.000001067790 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72255277883 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.401D+00 0.652D+00 Coeff: -0.532D-01 0.401D+00 0.652D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=7.29D-05 DE=-1.07D-06 OVMax= 6.39D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.11D+00 8.09D-01 E= -1403.72255288669 Delta-E= -0.000000107861 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72255288669 IErMin= 4 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.799D-01 0.284D+00 0.794D+00 Coeff: 0.182D-02-0.799D-01 0.284D+00 0.794D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.51D-05 DE=-1.08D-07 OVMax= 3.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.11D+00 9.47D-01 9.02D-01 E= -1403.72255291323 Delta-E= -0.000000026540 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72255291323 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.477D-01 0.879D-01 0.314D+00 0.643D+00 Coeff: 0.275D-02-0.477D-01 0.879D-01 0.314D+00 0.643D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=2.32D-06 DE=-2.65D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.11D+00 9.60D-01 9.31D-01 9.48D-01 E= -1403.72255291465 Delta-E= -0.000000001415 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72255291465 IErMin= 6 ErrMin= 6.13D-07 ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-03-0.805D-02-0.583D-02 0.107D-01 0.261D+00 0.741D+00 Coeff: 0.887D-03-0.805D-02-0.583D-02 0.107D-01 0.261D+00 0.741D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.22D-06 DE=-1.41D-09 OVMax= 4.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.11D+00 9.65D-01 9.42D-01 1.02D+00 CP: 9.51D-01 E= -1403.72255291467 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72255291467 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-06 0.311D-02-0.139D-01-0.374D-01 0.186D-01 0.301D+00 Coeff-Com: 0.728D+00 Coeff: -0.705D-06 0.311D-02-0.139D-01-0.374D-01 0.186D-01 0.301D+00 Coeff: 0.728D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=6.64D-07 DE=-1.91D-11 OVMax= 1.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 1.00D+00 1.11D+00 9.65D-01 9.45D-01 1.06D+00 CP: 1.05D+00 8.93D-01 E= -1403.72255291465 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72255291467 IErMin= 8 ErrMin= 5.10D-08 ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04 0.218D-02-0.544D-02-0.173D-01-0.180D-01 0.556D-01 Coeff-Com: 0.308D+00 0.675D+00 Coeff: -0.887D-04 0.218D-02-0.544D-02-0.173D-01-0.180D-01 0.556D-01 Coeff: 0.308D+00 0.675D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=1.32D-07 DE= 1.41D-11 OVMax= 4.45D-07 Error on total polarization charges = 0.00976 SCF Done: E(RM062X) = -1403.72255291 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398796496011D+03 PE=-6.851891676740D+03 EE= 2.273941646242D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 04:30:42 2018, MaxMem= 3087007744 cpu: 9421.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56702694D+02 Leave Link 801 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:30:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40789 LenP2D= 87868. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 04:31:03 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:31:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:34:52 2018, MaxMem= 3087007744 cpu: 2738.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15583255D+00-3.19123824D-01 2.01290786D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000167469 0.000018689 -0.000014793 2 6 0.000010290 0.000019159 0.000002070 3 6 0.000070777 0.000038250 -0.000057898 4 6 0.000034899 -0.000036992 0.000067945 5 6 0.000140019 -0.000020843 -0.000061932 6 6 0.000109939 -0.000085579 0.000069178 7 6 0.000160998 -0.000087257 0.000005199 8 8 -0.000372328 -0.000263717 -0.000079139 9 14 -0.000394952 0.000083115 -0.000210177 10 1 -0.000023794 -0.000025836 -0.000004371 11 6 0.000077148 -0.000039550 0.000063796 12 6 -0.000079168 0.000126299 0.000039184 13 6 -0.000080433 0.000009168 -0.000062564 14 6 0.000032705 -0.000013239 -0.000016472 15 6 -0.000040057 0.000010058 -0.000079654 16 6 0.000182001 -0.000053324 -0.000000329 17 6 0.000108283 -0.000031331 -0.000060535 18 6 0.000226327 -0.000054220 -0.000012104 19 1 0.000000922 -0.000001214 0.000000901 20 1 -0.000011380 0.000000191 -0.000006221 21 1 0.000023374 -0.000004477 0.000000220 22 1 0.000011375 -0.000002689 -0.000006332 23 1 0.000029372 -0.000008304 -0.000006527 24 1 -0.000007101 0.000006920 -0.000020650 25 1 -0.000012116 0.000032886 0.000003306 26 6 0.000224610 -0.000085647 0.000269535 27 6 0.000045895 0.000113746 0.000265816 28 1 0.000018171 -0.000010018 -0.000002488 29 1 0.000003706 0.000007425 -0.000008131 30 1 -0.000000165 -0.000004673 0.000010164 31 1 0.000030103 -0.000021185 0.000040237 32 1 0.000026502 -0.000016626 -0.000002955 33 1 0.000010394 -0.000009208 0.000095763 34 1 -0.000005682 0.000003931 0.000004273 35 1 0.000022937 -0.000007461 -0.000000394 36 1 0.000014913 -0.000000484 -0.000009272 37 1 0.000011738 -0.000011011 0.000009450 38 1 0.000065314 0.000001858 -0.000001306 39 8 -0.000471562 0.000420898 -0.000188069 40 1 -0.000035440 0.000005221 -0.000039016 41 1 0.000008935 -0.000002926 0.000004294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471562 RMS 0.000106295 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:34:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 300 Point Number: 88 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.007961 -0.088207 -1.237218 2 6 1.923614 -0.343886 0.576308 3 6 2.977042 -0.816902 1.358913 4 6 0.709785 -0.052100 1.197604 5 6 2.818531 -0.989779 2.726395 6 6 0.544542 -0.235583 2.563843 7 6 1.601361 -0.701511 3.331660 8 8 -1.112644 -0.070149 -1.985485 9 14 -2.556340 0.611474 -1.631468 10 1 -0.270516 0.402604 -1.916507 11 6 1.893348 -1.832780 -1.899741 12 6 3.827335 0.028553 -1.620293 13 6 -2.789914 1.052192 0.160056 14 6 -3.373894 0.154858 1.058295 15 6 -2.374969 2.295997 0.642408 16 6 -3.540671 0.491554 2.394684 17 6 -2.530457 2.634654 1.979977 18 6 -3.117854 1.731768 2.856270 19 1 -3.713397 -0.810791 0.702060 20 1 -1.928274 3.017254 -0.035142 21 1 -4.003498 -0.210899 3.076546 22 1 -2.202240 3.602766 2.336595 23 1 -3.249652 1.996161 3.898155 24 1 3.934460 0.739488 -2.441396 25 1 4.385383 0.432770 -0.775879 26 6 3.116496 -1.999149 -2.803150 27 6 4.291197 -1.363315 -2.062578 28 1 1.481241 -0.837434 4.398941 29 1 3.931764 -1.052357 0.903622 30 1 -0.120048 0.324055 0.610437 31 1 3.298588 -3.048316 -3.040878 32 1 2.954950 -1.472971 -3.748421 33 1 4.532609 -1.974416 -1.188932 34 1 1.929188 -2.538972 -1.068239 35 1 0.949701 -1.974527 -2.424569 36 1 3.646937 -1.352487 3.321964 37 1 -0.408906 -0.003481 3.021954 38 1 5.188020 -1.308933 -2.681677 39 8 -3.677749 -0.531018 -1.975942 40 1 -3.477387 -1.138848 -2.691366 41 1 -2.729051 1.837055 -2.440543 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11642 NET REACTION COORDINATE UP TO THIS POINT = 10.22889 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. Point Number 89 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:34:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.006877 -0.088121 -1.237314 2 6 0 1.923814 -0.343641 0.576338 3 6 0 2.978149 -0.816272 1.357996 4 6 0 0.710302 -0.052776 1.198657 5 6 0 2.820771 -0.990037 2.725462 6 6 0 0.546270 -0.236988 2.564968 7 6 0 1.603867 -0.702822 3.331748 8 8 0 -1.116912 -0.073313 -1.986472 9 14 0 -2.558913 0.612201 -1.632779 10 1 0 -0.274041 0.398099 -1.917275 11 6 0 1.894719 -1.833381 -1.898826 12 6 0 3.826172 0.030686 -1.620040 13 6 0 -2.791120 1.052407 0.159011 14 6 0 -3.373331 0.154598 1.057937 15 6 0 -2.375589 2.296105 0.641086 16 6 0 -3.537755 0.490733 2.394736 17 6 0 -2.528717 2.634208 1.979074 18 6 0 -3.114284 1.730842 2.856059 19 1 0 -3.713231 -0.811031 0.702011 20 1 0 -1.930217 3.017665 -0.036991 21 1 0 -3.999209 -0.212073 3.077155 22 1 0 -2.200050 3.602243 2.335485 23 1 0 -3.244198 1.994772 3.898287 24 1 0 3.932546 0.739205 -2.443403 25 1 0 4.382946 0.438567 -0.776481 26 6 0 3.120123 -2.000717 -2.799076 27 6 0 4.292621 -1.361819 -2.057698 28 1 0 1.484570 -0.839425 4.399027 29 1 0 3.932738 -1.050774 0.901988 30 1 0 -0.120232 0.323127 0.612268 31 1 0 3.303822 -3.050376 -3.033581 32 1 0 2.960163 -1.477236 -3.746159 33 1 0 4.532662 -1.970384 -1.181639 34 1 0 1.928459 -2.538663 -1.066523 35 1 0 0.952487 -1.976044 -2.425925 36 1 0 3.649838 -1.352558 3.320216 37 1 0 -0.406914 -0.005620 3.023972 38 1 0 5.190960 -1.308337 -2.675020 39 8 0 -3.683566 -0.526577 -1.978522 40 1 0 -3.485001 -1.134390 -2.694547 41 1 0 -2.727738 1.838894 -2.440938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833446 0.000000 3 C 2.865171 1.394988 0.000000 4 C 2.759767 1.394452 2.398218 0.000000 5 C 4.144812 2.416836 1.387417 2.768334 0.000000 6 C 4.075890 2.421498 2.776038 1.388397 2.401291 7 C 4.627808 2.797081 2.407742 2.402311 1.389579 8 O 3.212401 3.985861 5.339193 3.672081 6.208708 9 Si 4.636085 5.088091 6.453242 4.375728 7.106507 10 H 2.429268 3.405708 4.772718 3.298674 5.749764 11 C 1.869789 2.889049 3.579835 3.764013 4.790912 12 C 1.862909 2.929704 3.210167 4.202460 4.575597 13 C 5.125554 4.934948 6.181746 3.816051 6.500120 14 C 5.854377 5.342276 6.432256 4.091315 6.515959 15 C 5.330940 5.045524 6.234048 3.918016 6.491957 16 C 6.653556 5.816484 6.726076 4.446571 6.537042 17 C 6.190948 5.537173 6.528180 4.280208 6.504558 18 C 6.803721 5.906186 6.771243 4.533843 6.530323 19 H 6.083027 5.657783 6.723459 4.515445 6.842483 20 H 5.156296 5.150544 6.382564 4.234002 6.801817 21 H 7.396153 6.430676 7.211386 5.072831 6.873212 22 H 6.639421 5.972508 6.876955 4.808502 6.815407 23 H 7.634568 6.573573 7.285098 5.207544 6.860645 24 H 2.418123 3.785023 4.216754 4.926936 5.562687 25 H 2.476988 2.913641 2.846765 4.198918 4.092054 26 C 2.708587 3.945944 4.324848 5.058021 5.624198 27 C 2.742255 3.685930 3.700327 5.015023 5.018285 28 H 5.710131 3.879650 3.388095 3.385362 2.146843 29 H 3.035169 2.154498 1.083593 3.386459 2.136637 30 H 2.848626 2.150347 3.384421 1.083947 3.852206 31 H 3.699135 4.718299 4.937937 5.798602 6.135545 32 H 3.022036 4.587269 5.146804 5.616242 6.491431 33 H 3.150493 3.541591 3.193467 4.894228 4.376881 34 H 2.457738 2.741739 3.153850 3.576951 4.192089 35 H 2.467547 3.552716 4.445945 4.110378 5.567718 36 H 5.006915 3.394987 2.142213 3.851145 1.082823 37 H 4.898137 3.396684 3.858923 2.140600 3.387644 38 H 3.700583 4.709163 4.626432 6.054594 5.906294 39 O 5.755239 6.164697 7.456187 5.442888 8.040439 40 H 5.777451 6.370185 7.635222 5.824731 8.316255 41 H 5.251540 5.958552 7.351119 5.352120 8.092002 6 7 8 9 10 6 C 0.000000 7 C 1.386890 0.000000 8 O 4.848564 6.006862 0.000000 9 Si 5.290026 6.610942 1.635358 0.000000 10 H 4.600733 5.682500 0.968219 2.312448 0.000000 11 C 4.928716 5.359259 3.489332 5.087876 3.111810 12 C 5.323880 5.476941 4.957739 6.411524 4.127359 13 C 4.311535 5.697631 2.945049 1.859628 3.327877 14 C 4.217553 5.538762 3.796287 2.848268 4.303112 15 C 4.319160 5.662976 3.755325 2.835419 3.816299 16 C 4.151845 5.360862 5.037222 4.146537 5.408682 17 C 4.247657 5.481219 5.004939 4.139433 5.026458 18 C 4.166143 5.330099 5.540268 4.659341 5.712084 19 H 4.684387 5.932854 3.809598 2.968044 4.488950 20 H 4.847262 6.138419 3.743806 2.954328 3.624984 21 H 4.574313 5.630285 5.828139 4.993732 6.260472 22 H 4.725953 5.830602 5.776003 4.981591 5.662333 23 H 4.596318 5.576891 6.590350 5.742283 6.722496 24 H 6.124019 6.391757 5.134784 6.543110 4.253063 25 H 5.132421 5.089558 5.654604 6.996628 4.794850 26 C 6.205516 6.447524 4.725217 6.359170 4.248793 27 C 6.055529 6.058862 5.561328 7.142887 4.896063 28 H 2.146417 1.082578 6.937524 7.405381 6.672319 29 H 3.859522 3.383555 5.898949 7.164640 5.267301 30 H 2.137988 3.379447 2.811403 3.327306 2.535323 31 H 6.845655 6.994160 5.431595 7.053253 5.093056 32 H 6.869893 7.248174 4.657257 6.268359 4.161944 33 H 5.738733 5.527678 6.013678 7.560669 5.408814 34 H 4.516180 4.777077 4.024741 5.512268 3.768203 35 H 5.300787 5.932637 2.845332 4.433737 2.720229 36 H 3.383345 2.146691 7.247021 8.181750 6.774432 37 H 1.082947 2.150362 5.060951 5.167024 4.959492 38 H 7.083672 7.022474 6.464413 8.052035 5.775149 39 O 6.214393 7.495798 2.606381 1.637437 3.533219 40 H 6.687226 7.899308 2.689814 2.244008 3.641832 41 H 6.331470 7.651603 2.541227 1.478648 2.893223 11 12 13 14 15 11 C 0.000000 12 C 2.698700 0.000000 13 C 5.875333 6.928022 0.000000 14 C 6.359784 7.682432 1.397533 0.000000 15 C 6.460598 6.979015 1.397085 2.399021 0.000000 16 C 7.303968 8.399851 2.423098 1.388183 2.772234 17 C 7.386761 7.753487 2.425609 2.776748 1.388515 18 C 7.771919 8.431840 2.799781 2.405180 2.402352 19 H 6.265672 7.933663 2.148845 1.083815 3.383384 20 H 6.452070 6.675635 2.154486 3.388008 1.085723 21 H 7.882094 9.130124 3.402051 2.145557 3.855065 22 H 8.015143 8.044722 3.404125 3.859400 2.146578 23 H 8.641165 9.181487 3.882720 3.386813 3.384471 24 H 3.326785 1.091440 7.216533 8.122622 7.192397 25 H 3.551434 1.089933 7.260797 7.975310 7.151065 26 C 1.529728 2.452597 7.281115 7.854099 7.778190 27 C 2.448989 1.532381 7.805233 8.412700 8.070245 28 H 6.388984 6.516852 6.311757 5.979144 6.233337 29 H 3.551134 2.746185 7.084183 7.406475 7.145953 30 H 3.875066 4.543437 2.805518 3.287807 2.996683 31 H 2.180440 3.429853 8.010854 8.461486 8.622281 32 H 2.162094 2.746668 7.397750 8.115132 7.871231 33 H 2.737129 2.166934 8.035695 8.487401 8.321609 34 H 1.091462 3.241797 6.055752 6.314741 6.694455 35 H 1.089030 3.596454 5.465162 5.948918 6.223656 36 H 5.527208 5.133282 7.567232 7.530891 7.536328 37 H 5.733425 6.283883 3.874514 3.562386 3.853799 38 H 3.426858 2.183715 8.793091 9.456333 9.013391 39 O 5.729865 7.538914 2.803337 3.127352 4.067024 40 H 5.482987 7.480991 3.661468 3.969270 4.911775 41 H 5.928456 6.848155 2.717043 3.936468 3.135590 16 17 18 19 20 16 C 0.000000 17 C 2.405289 0.000000 18 C 1.389251 1.388546 0.000000 19 H 2.142592 3.860522 3.385229 0.000000 20 H 3.857831 2.137699 3.380483 4.287676 0.000000 21 H 1.082854 3.386657 2.146368 2.466140 4.940632 22 H 3.387397 1.082655 2.146849 4.943171 2.458289 23 H 2.146852 2.145733 1.082948 4.278867 4.273087 24 H 8.903636 8.055884 8.872737 8.411585 6.734552 25 H 8.532107 7.757900 8.430527 8.324393 6.859637 26 C 8.803996 8.730558 9.207221 7.769664 7.636701 27 C 9.196244 8.876622 9.411259 8.486048 7.873173 28 H 5.568685 5.833419 5.489671 6.378547 6.798247 29 H 7.772567 7.515957 7.824085 7.652340 7.197785 30 H 3.858076 3.606946 3.997576 3.768820 3.310305 31 H 9.424078 9.563457 9.936800 8.258834 8.555456 32 H 9.154586 8.933649 9.527852 8.047623 7.607752 33 H 9.164016 9.003080 9.406268 8.537388 8.243765 34 H 7.144022 7.476675 7.684047 6.159634 6.842667 35 H 7.034631 7.264793 7.627515 5.736737 6.241323 36 H 7.477682 7.474457 7.448231 7.833455 7.842620 37 H 3.231791 3.544370 3.220769 4.119699 4.564011 38 H 10.253270 9.838581 10.431037 9.536051 8.739831 39 O 4.492390 5.194882 5.365929 2.695747 4.405159 40 H 5.342716 6.079436 6.257493 3.419541 5.169092 41 H 5.085019 4.495402 5.312182 4.227462 2.793654 21 22 23 24 25 21 H 0.000000 22 H 4.282062 0.000000 23 H 2.472744 2.473168 0.000000 24 H 9.710522 8.285137 9.659148 0.000000 25 H 9.248480 7.939082 9.080119 1.752676 0.000000 26 C 9.402884 9.276913 10.065941 2.879879 3.411117 27 C 9.820544 9.278833 10.175662 2.166269 2.211576 28 H 5.675628 6.128870 5.535762 7.436633 6.067927 29 H 8.267439 7.830489 8.352339 3.794162 2.288686 30 H 4.626940 4.248261 4.832337 5.092667 4.713869 31 H 9.936364 10.167439 10.787997 3.886454 4.293220 32 H 9.828078 9.455967 10.439660 2.748693 3.809672 33 H 9.696485 9.420921 10.099884 3.048616 2.447369 34 H 7.597390 8.144260 8.482791 4.081247 3.869436 35 H 7.610176 7.982906 8.565932 4.031579 4.507667 36 H 7.737422 7.729226 7.685473 6.137972 4.530840 37 H 3.598616 4.087301 3.579969 7.019820 6.130539 38 H 10.897180 10.190485 11.192443 2.414472 2.703518 39 O 5.075275 6.152936 6.409924 7.734565 8.212492 40 H 5.867506 7.027660 7.301719 7.654635 8.249713 41 H 6.022663 5.118796 6.362139 6.750460 7.435937 26 27 28 29 30 26 C 0.000000 27 C 1.527279 0.000000 28 H 7.472370 7.060265 0.000000 29 H 3.906483 2.997667 4.274047 0.000000 30 H 5.247610 5.425959 4.273928 4.289301 0.000000 31 H 1.091110 2.186617 7.965026 4.458996 6.032982 32 H 1.093886 2.153988 8.302303 4.767918 5.632586 33 H 2.147624 1.093366 6.458620 2.355227 5.488872 34 H 2.170527 2.820753 5.740791 3.178991 3.899399 35 H 2.199658 3.416044 6.939379 4.562129 3.958222 36 H 6.176281 5.416200 2.472958 2.453352 4.935010 37 H 7.094243 7.053246 2.482683 4.942443 2.450832 38 H 2.187041 1.091311 7.999959 3.800585 6.455749 39 O 7.009749 8.020191 8.214660 8.159670 4.486819 40 H 6.662516 7.806965 8.666167 8.244084 4.937718 41 H 7.004880 7.725081 8.467707 7.992951 4.291702 31 32 33 34 35 31 H 0.000000 32 H 1.760862 0.000000 33 H 2.471056 3.048395 0.000000 34 H 2.454137 3.061289 2.667971 0.000000 35 H 2.655600 2.454097 3.790242 1.765512 0.000000 36 H 6.585822 7.101046 4.629016 4.859370 6.378289 37 H 7.728780 7.703086 6.778413 5.348123 5.952471 38 H 2.593175 2.480387 1.761206 3.839906 4.297969 39 O 7.503753 6.940277 8.380096 6.031174 4.877921 40 H 7.062157 6.539387 8.201872 5.824774 4.524582 41 H 7.786905 6.712119 8.295170 6.536986 5.300757 36 37 38 39 40 36 H 0.000000 37 H 4.284767 0.000000 38 H 6.190305 8.093934 0.000000 39 O 9.085025 6.002732 8.936077 0.000000 40 H 9.334394 6.591677 8.677727 0.959977 0.000000 41 H 9.167864 6.217210 8.524414 2.592854 3.078666 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3834692 0.1860334 0.1391709 Leave Link 202 at Thu Mar 1 04:34:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.2997012954 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027506595 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.2969506360 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.65% GePol: Cavity surface area = 391.216 Ang**2 GePol: Cavity volume = 491.665 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145508129 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.2823998231 Hartrees. Leave Link 301 at Thu Mar 1 04:34:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87857. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 04:34:56 2018, MaxMem= 3087007744 cpu: 30.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:34:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000123 -0.000014 0.000087 Rot= 1.000000 0.000025 -0.000001 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18531306862 Leave Link 401 at Thu Mar 1 04:35:03 2018, MaxMem= 3087007744 cpu: 85.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2056 943. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 8.16D-14 for 1066 998. E= -1403.72256298859 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72256298859 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=7.29D-04 OVMax= 6.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72258857049 Delta-E= -0.000025581903 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72258857049 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.78D-04 DE=-2.56D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 E= -1403.72258969690 Delta-E= -0.000001126408 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72258969690 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 5.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.409D+00 0.645D+00 Coeff: -0.543D-01 0.409D+00 0.645D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.91D-07 MaxDP=7.51D-05 DE=-1.13D-06 OVMax= 7.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 1.11D+00 8.00D-01 E= -1403.72258981604 Delta-E= -0.000000119139 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72258981604 IErMin= 4 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.822D-01 0.278D+00 0.802D+00 Coeff: 0.223D-02-0.822D-01 0.278D+00 0.802D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=2.66D-05 DE=-1.19D-07 OVMax= 3.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.11D+00 9.41D-01 9.07D-01 E= -1403.72258984416 Delta-E= -0.000000028119 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72258984416 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.469D-01 0.867D-01 0.311D+00 0.647D+00 Coeff: 0.274D-02-0.469D-01 0.867D-01 0.311D+00 0.647D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=2.32D-06 DE=-2.81D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-08 CP: 1.00D+00 1.11D+00 9.54D-01 9.34D-01 9.61D-01 E= -1403.72258984546 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72258984546 IErMin= 6 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-03-0.800D-02-0.608D-02 0.795D-02 0.287D+00 0.718D+00 Coeff: 0.892D-03-0.800D-02-0.608D-02 0.795D-02 0.287D+00 0.718D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.25D-06 DE=-1.30D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.11D+00 9.59D-01 9.45D-01 1.04D+00 CP: 9.30D-01 E= -1403.72258984562 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72258984562 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.319D-02-0.132D-01-0.371D-01 0.197D-01 0.262D+00 Coeff-Com: 0.765D+00 Coeff: -0.236D-04 0.319D-02-0.132D-01-0.371D-01 0.197D-01 0.262D+00 Coeff: 0.765D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=7.56D-07 DE=-1.60D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.11D+00 9.58D-01 9.49D-01 1.08D+00 CP: 1.02D+00 9.06D-01 E= -1403.72258984569 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72258984569 IErMin= 8 ErrMin= 4.48D-08 ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-04 0.218D-02-0.536D-02-0.175D-01-0.172D-01 0.507D-01 Coeff-Com: 0.334D+00 0.653D+00 Coeff: -0.910D-04 0.218D-02-0.536D-02-0.175D-01-0.172D-01 0.507D-01 Coeff: 0.334D+00 0.653D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=1.46D-07 DE=-7.28D-11 OVMax= 4.32D-07 Error on total polarization charges = 0.00976 SCF Done: E(RM062X) = -1403.72258985 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398795507220D+03 PE=-6.851592724659D+03 EE= 2.273792227770D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 04:48:14 2018, MaxMem= 3087007744 cpu: 9416.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 04:48:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56914273D+02 Leave Link 801 at Thu Mar 1 04:48:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 04:48:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 04:48:15 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 04:48:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 04:48:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87857. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Thu Mar 1 04:48:35 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:48:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 04:52:23 2018, MaxMem= 3087007744 cpu: 2739.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.15800451D+00-3.19784396D-01 2.01850585D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000179305 0.000006030 -0.000014322 2 6 0.000010191 0.000013685 0.000001367 3 6 0.000068888 0.000040852 -0.000053999 4 6 0.000031133 -0.000045532 0.000063396 5 6 0.000134854 -0.000009283 -0.000054131 6 6 0.000101908 -0.000086257 0.000067828 7 6 0.000154942 -0.000076747 0.000006215 8 8 -0.000337852 -0.000251908 -0.000080166 9 14 -0.000347812 0.000104008 -0.000185661 10 1 -0.000026743 -0.000026838 -0.000004797 11 6 0.000087585 -0.000036912 0.000049357 12 6 -0.000050751 0.000124675 0.000013912 13 6 -0.000071401 0.000013290 -0.000062681 14 6 0.000036299 -0.000014822 -0.000021936 15 6 -0.000037563 0.000007571 -0.000078407 16 6 0.000180183 -0.000050951 0.000000966 17 6 0.000106770 -0.000027236 -0.000056567 18 6 0.000218863 -0.000056474 -0.000013578 19 1 0.000000591 -0.000001657 -0.000000840 20 1 -0.000010021 0.000003119 -0.000010124 21 1 0.000022296 -0.000006716 0.000003388 22 1 0.000011463 -0.000002280 -0.000005747 23 1 0.000028744 -0.000007115 0.000001801 24 1 -0.000009369 -0.000013291 0.000006922 25 1 -0.000022875 0.000017999 -0.000021065 26 6 0.000229564 -0.000108917 0.000240447 27 6 0.000131383 0.000078993 0.000330965 28 1 0.000016952 -0.000011153 0.000003699 29 1 0.000003822 0.000009885 -0.000006600 30 1 -0.000001875 -0.000004321 0.000008488 31 1 0.000021762 0.000009019 0.000037428 32 1 0.000029335 -0.000027331 0.000032179 33 1 -0.000006972 0.000054778 -0.000041290 34 1 -0.000003392 -0.000005360 0.000018898 35 1 0.000011618 -0.000006781 -0.000010051 36 1 0.000016469 -0.000000979 -0.000007107 37 1 0.000009905 -0.000011076 0.000009728 38 1 -0.000042984 0.000013704 0.000065572 39 8 -0.000476464 0.000334301 -0.000244062 40 1 -0.000048438 0.000048401 0.000011932 41 1 0.000008296 0.000009626 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476464 RMS 0.000102986 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 04:52:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 300 Point Number: 89 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.006877 -0.088121 -1.237314 2 6 1.923814 -0.343641 0.576338 3 6 2.978149 -0.816272 1.357996 4 6 0.710302 -0.052776 1.198657 5 6 2.820771 -0.990037 2.725462 6 6 0.546270 -0.236988 2.564968 7 6 1.603867 -0.702822 3.331748 8 8 -1.116912 -0.073313 -1.986472 9 14 -2.558913 0.612201 -1.632779 10 1 -0.274041 0.398099 -1.917275 11 6 1.894719 -1.833381 -1.898826 12 6 3.826172 0.030686 -1.620040 13 6 -2.791120 1.052407 0.159011 14 6 -3.373331 0.154598 1.057937 15 6 -2.375589 2.296105 0.641086 16 6 -3.537755 0.490733 2.394736 17 6 -2.528717 2.634208 1.979074 18 6 -3.114284 1.730842 2.856059 19 1 -3.713231 -0.811031 0.702011 20 1 -1.930217 3.017665 -0.036991 21 1 -3.999209 -0.212073 3.077155 22 1 -2.200050 3.602243 2.335485 23 1 -3.244198 1.994772 3.898287 24 1 3.932546 0.739205 -2.443403 25 1 4.382946 0.438567 -0.776481 26 6 3.120123 -2.000717 -2.799076 27 6 4.292621 -1.361819 -2.057698 28 1 1.484570 -0.839425 4.399027 29 1 3.932738 -1.050774 0.901988 30 1 -0.120232 0.323127 0.612268 31 1 3.303822 -3.050376 -3.033581 32 1 2.960163 -1.477236 -3.746159 33 1 4.532662 -1.970384 -1.181639 34 1 1.928459 -2.538663 -1.066523 35 1 0.952487 -1.976044 -2.425925 36 1 3.649838 -1.352558 3.320216 37 1 -0.406914 -0.005620 3.023972 38 1 5.190960 -1.308337 -2.675020 39 8 -3.683566 -0.526577 -1.978522 40 1 -3.485001 -1.134390 -2.694547 41 1 -2.727738 1.838894 -2.440938 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11641 NET REACTION COORDINATE UP TO THIS POINT = 10.34530 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. Point Number 90 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 04:52:24 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.005713 -0.088170 -1.237363 2 6 0 1.923956 -0.343437 0.576412 3 6 0 2.979251 -0.815535 1.357144 4 6 0 0.710745 -0.053565 1.199742 5 6 0 2.823029 -0.990129 2.724609 6 6 0 0.547946 -0.238439 2.566140 7 6 0 1.606364 -0.704049 3.331910 8 8 0 -1.121128 -0.076549 -1.987488 9 14 0 -2.561416 0.612948 -1.634106 10 1 0 -0.277542 0.393553 -1.918135 11 6 0 1.896138 -1.834169 -1.897761 12 6 0 3.824974 0.032668 -1.619516 13 6 0 -2.792273 1.052634 0.157944 14 6 0 -3.372698 0.154334 1.057555 15 6 0 -2.376198 2.296241 0.639732 16 6 0 -3.534737 0.489888 2.394787 17 6 0 -2.526944 2.633776 1.978156 18 6 0 -3.110621 1.729896 2.855855 19 1 0 -3.713003 -0.811266 0.701913 20 1 0 -1.932219 3.018132 -0.038910 21 1 0 -3.994745 -0.213307 3.077794 22 1 0 -2.197830 3.601735 2.334361 23 1 0 -3.238550 1.993317 3.898474 24 1 0 3.930736 0.739134 -2.444633 25 1 0 4.380434 0.443700 -0.776684 26 6 0 3.123686 -2.002254 -2.794990 27 6 0 4.294095 -1.360034 -2.053249 28 1 0 1.487896 -0.841356 4.399202 29 1 0 3.933731 -1.049000 0.900434 30 1 0 -0.120517 0.322006 0.614113 31 1 0 3.309049 -3.052214 -3.026628 32 1 0 2.964932 -1.481291 -3.743586 33 1 0 4.534172 -1.966397 -1.176055 34 1 0 1.927856 -2.538496 -1.064550 35 1 0 0.955301 -1.977812 -2.427156 36 1 0 3.652787 -1.352401 3.318556 37 1 0 -0.404997 -0.007871 3.026029 38 1 0 5.192849 -1.306245 -2.669552 39 8 0 -3.689568 -0.522037 -1.981251 40 1 0 -3.492840 -1.129753 -2.697807 41 1 0 -2.726198 1.840896 -2.441289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833473 0.000000 3 C 2.865013 1.395015 0.000000 4 C 2.760003 1.394435 2.398227 0.000000 5 C 4.144726 2.416876 1.387389 2.768414 0.000000 6 C 4.076064 2.421455 2.775960 1.388426 2.401281 7 C 4.627855 2.797083 2.407685 2.402375 1.389579 8 O 3.215581 3.989656 5.342825 3.676237 6.212476 9 Si 4.637633 5.091132 6.456557 4.379722 7.110590 10 H 2.430794 3.407714 4.774521 3.301179 5.751799 11 C 1.869932 2.888700 3.578429 3.764337 4.789346 12 C 1.862889 2.928725 3.208614 4.201676 4.573995 13 C 5.125328 4.936289 6.183739 3.818396 6.503250 14 C 5.852586 5.341706 6.432547 4.091203 6.517353 15 C 5.330107 5.046111 6.235276 3.919747 6.494528 16 C 6.650057 5.813626 6.724052 4.443826 6.536086 17 C 6.188177 5.535269 6.526989 4.279061 6.504775 18 C 6.799755 5.902672 6.768448 4.530594 6.528702 19 H 6.081725 5.657731 6.724255 4.515693 6.844195 20 H 5.156812 5.152558 6.385022 4.237315 6.805555 21 H 7.392005 6.426887 7.208324 5.068948 6.870970 22 H 6.636443 5.970250 6.875274 4.807118 6.815169 23 H 7.629659 6.568713 7.280732 5.202866 6.857233 24 H 2.418191 3.784949 4.216140 4.927290 5.562233 25 H 2.476774 2.912857 2.846438 4.197636 4.091507 26 C 2.709204 3.944284 4.320808 5.057426 5.619677 27 C 2.742262 3.683225 3.695413 5.012904 5.012863 28 H 5.710191 3.879664 3.388055 3.385428 2.146852 29 H 3.034900 2.154531 1.083569 3.386461 2.136526 30 H 2.849046 2.150374 3.384473 1.083980 3.852318 31 H 3.699421 4.715703 4.932440 5.797006 6.129041 32 H 3.023582 4.587018 5.144015 5.617496 6.488369 33 H 3.150333 3.538130 3.187375 4.891005 4.369930 34 H 2.457646 2.740631 3.152559 3.575369 4.190048 35 H 2.467737 3.553997 4.446143 4.113019 5.568178 36 H 5.006748 3.395028 2.142198 3.851229 1.082826 37 H 4.898416 3.396653 3.858838 2.140629 3.387600 38 H 3.700366 4.706266 4.621157 6.052264 5.900250 39 O 5.760021 6.171320 7.463523 5.449856 8.048487 40 H 5.783760 6.378125 7.643907 5.832597 8.325400 41 H 5.249925 5.958336 7.350977 5.353378 8.092905 6 7 8 9 10 6 C 0.000000 7 C 1.386883 0.000000 8 O 4.852581 6.010738 0.000000 9 Si 5.294814 6.615602 1.635455 0.000000 10 H 4.603213 5.684787 0.968217 2.311901 0.000000 11 C 4.928528 5.358227 3.493019 5.091924 3.112563 12 C 5.322794 5.475546 4.960974 6.412715 4.129171 13 C 4.315477 5.701579 2.944598 1.859587 3.326915 14 C 4.219188 5.540810 3.794095 2.848428 4.300227 15 C 4.322762 5.666600 3.756011 2.835158 3.816709 16 C 4.150678 5.360467 5.034947 4.146622 5.405543 17 C 4.248564 5.482514 5.004848 4.139247 5.025882 18 C 4.164540 5.329227 5.538889 4.659286 5.709915 19 H 4.686060 5.934985 3.806639 2.968421 4.485380 20 H 4.852089 6.143178 3.745915 2.953887 3.627377 21 H 4.571484 5.628306 5.825243 4.993909 6.256612 22 H 4.726515 5.831533 5.776455 4.981342 5.662478 23 H 4.592755 5.574044 6.588806 5.742245 6.720101 24 H 6.124277 6.391708 5.137670 6.543769 4.255141 25 H 5.131057 5.088549 5.657199 6.996649 4.796058 26 C 6.203805 6.444106 4.730629 6.364536 4.251719 27 C 6.052302 6.054267 5.565636 7.146074 4.898284 28 H 2.146422 1.082589 6.941307 7.410312 6.674617 29 H 3.859420 3.383446 5.902318 7.167489 5.268786 30 H 2.138072 3.379546 2.815741 3.331234 2.538120 31 H 6.842520 6.988850 5.436990 7.059383 5.095655 32 H 6.870164 7.246549 4.664019 6.275052 4.166648 33 H 5.734096 5.521533 6.017672 7.563742 5.410419 34 H 4.514014 4.774664 4.026078 5.514486 3.766869 35 H 5.303241 5.934071 2.849503 4.439399 2.720731 36 H 3.383353 2.146715 7.250667 8.185828 6.776339 37 H 1.082941 2.150302 5.064871 5.172274 4.962071 38 H 7.080099 7.017340 6.468669 8.055065 5.777466 39 O 6.222195 7.503979 2.606795 1.637507 3.533301 40 H 6.695635 7.908261 2.690503 2.244107 3.642319 41 H 6.333877 7.653605 2.541413 1.478699 2.892129 11 12 13 14 15 11 C 0.000000 12 C 2.698687 0.000000 13 C 5.877138 6.927313 0.000000 14 C 6.359927 7.680365 1.397546 0.000000 15 C 6.461580 6.977285 1.397067 2.399032 0.000000 16 C 7.302165 8.395775 2.423097 1.388179 2.772245 17 C 7.385724 7.749573 2.425609 2.776768 1.388536 18 C 7.769624 8.426863 2.799777 2.405195 2.402358 19 H 6.266347 7.932362 2.148899 1.083823 3.383418 20 H 6.454183 6.675072 2.154444 3.388002 1.085725 21 H 7.879457 9.125417 3.402068 2.145569 3.855084 22 H 8.013769 8.040246 3.404125 3.859420 2.146601 23 H 8.637767 9.175279 3.882733 3.386839 3.384496 24 H 3.325740 1.091375 7.215992 8.120804 7.191335 25 H 3.552074 1.089885 7.258930 7.972404 7.147742 26 C 1.529754 2.452437 7.283593 7.854679 7.779659 27 C 2.449322 1.532259 7.805572 8.411310 8.069281 28 H 6.387807 6.515429 6.316273 5.981921 6.237736 29 H 3.549390 2.744446 7.085710 7.406525 7.146594 30 H 3.876274 4.543096 2.807167 3.286554 2.997725 31 H 2.180434 3.429670 8.013576 8.462166 8.623816 32 H 2.161924 2.746528 7.401901 8.117376 7.874700 33 H 2.738168 2.166998 8.035602 8.485582 8.319878 34 H 1.091477 3.243135 6.055603 6.312729 6.693590 35 H 1.089067 3.595739 5.469064 5.951541 6.226734 36 H 5.525204 5.131532 7.570499 7.532584 7.539055 37 H 5.733611 6.282945 3.879390 3.564892 3.858624 38 H 3.426757 2.183196 8.793248 9.454799 9.012199 39 O 5.738360 7.543666 2.803726 3.129253 4.066594 40 H 5.493392 7.487612 3.661819 3.970649 4.911567 41 H 5.930221 6.845645 2.716935 3.937558 3.134091 16 17 18 19 20 16 C 0.000000 17 C 2.405304 0.000000 18 C 1.389273 1.388537 0.000000 19 H 2.142568 3.860550 3.385237 0.000000 20 H 3.857845 2.137751 3.380510 4.287692 0.000000 21 H 1.082861 3.386669 2.146385 2.466119 4.940654 22 H 3.387414 1.082656 2.146841 4.943199 2.458364 23 H 2.146883 2.145738 1.082965 4.278878 4.273142 24 H 8.900303 8.053096 8.868905 8.410187 6.734655 25 H 8.527034 7.752255 8.424105 8.322555 6.857230 26 C 8.802224 8.729566 9.204758 7.770914 7.639531 27 C 9.192271 8.872955 9.406210 8.485616 7.873556 28 H 5.569267 5.835833 5.489955 6.381238 6.803651 29 H 7.770411 7.514296 7.821050 7.653004 7.199535 30 H 3.854333 3.604967 3.993530 3.768019 3.313276 31 H 9.422082 9.562278 9.933999 8.260332 8.558414 32 H 9.154828 8.934921 9.527680 8.050231 7.612590 33 H 9.159233 8.998333 9.400092 8.536802 8.243351 34 H 7.139892 7.473668 7.679518 6.158167 6.843116 35 H 7.035703 7.266330 7.628173 5.739771 6.245074 36 H 7.477158 7.474982 7.447035 7.835465 7.846428 37 H 3.231332 3.546688 3.220123 4.121876 4.569787 38 H 10.249116 9.834641 10.425732 9.535512 8.739972 39 O 4.494181 5.194973 5.366933 2.698809 4.403835 40 H 5.344109 6.079615 6.258341 3.421696 5.168193 41 H 5.085920 4.494424 5.312234 4.229357 2.790647 21 22 23 24 25 21 H 0.000000 22 H 4.282073 0.000000 23 H 2.472760 2.473167 0.000000 24 H 9.706575 8.282064 9.654359 0.000000 25 H 9.242959 7.932549 9.072339 1.752589 0.000000 26 C 9.400106 9.275423 10.062062 2.879112 3.411109 27 C 9.815674 9.274447 10.169007 2.166038 2.211455 28 H 5.674498 6.131003 5.534021 7.436632 6.066954 29 H 8.264382 7.828252 8.347787 3.793008 2.289197 30 H 4.622329 4.246305 4.827260 5.093385 4.712504 31 H 9.933216 10.165675 10.783574 3.885812 4.293196 32 H 9.827315 9.456887 10.438256 2.747789 3.809429 33 H 9.690768 9.415252 10.091848 3.048496 2.447795 34 H 7.592281 8.141027 8.477069 4.081546 3.871886 35 H 7.610579 7.984086 8.565737 4.029307 4.507696 36 H 7.735649 7.729283 7.682490 6.137273 4.530611 37 H 3.595995 4.089243 3.577001 7.020309 6.129021 38 H 10.892125 10.185752 11.185462 2.413938 2.702828 39 O 5.077635 6.152665 6.411052 7.737849 8.216360 40 H 5.869356 7.027570 7.302681 7.659394 8.255599 41 H 6.024054 5.117280 6.362258 6.747493 7.431507 26 27 28 29 30 26 C 0.000000 27 C 1.527247 0.000000 28 H 7.468593 7.055345 0.000000 29 H 3.901413 2.991796 4.273944 0.000000 30 H 5.248716 5.425208 4.274027 4.289355 0.000000 31 H 1.091069 2.186608 7.959111 4.452517 6.033430 32 H 1.093819 2.153745 8.300371 4.763651 5.635727 33 H 2.147489 1.093061 6.452054 2.348180 5.487041 34 H 2.170711 2.822301 5.738156 3.178568 3.898233 35 H 2.199498 3.415992 6.940775 4.561424 3.961801 36 H 6.170713 5.409956 2.472998 2.453221 4.935127 37 H 7.093196 7.050452 2.482608 4.942334 2.450936 38 H 2.186686 1.091092 7.994378 3.794252 6.454883 39 O 7.019519 8.027846 8.223033 8.166792 4.492933 40 H 6.674513 7.816959 8.675162 8.252745 4.944590 41 H 7.008284 7.725351 8.470264 7.992075 4.293259 31 32 33 34 35 31 H 0.000000 32 H 1.760750 0.000000 33 H 2.470738 3.047960 0.000000 34 H 2.453844 3.061118 2.670695 0.000000 35 H 2.655906 2.453190 3.791267 1.765482 0.000000 36 H 6.577909 7.096732 4.621186 4.857348 6.378149 37 H 7.726372 7.704225 6.774122 5.345943 5.955528 38 H 2.593186 2.479476 1.760735 3.841178 4.297275 39 O 7.515002 6.950423 8.388350 6.038370 4.888039 40 H 7.075993 6.551340 8.212711 5.834041 4.536344 41 H 7.791620 6.717282 8.295135 6.537179 5.304353 36 37 38 39 40 36 H 0.000000 37 H 4.284734 0.000000 38 H 6.183151 8.090816 0.000000 39 O 9.093274 6.010460 8.943493 0.000000 40 H 9.343777 6.599673 8.687528 0.959934 0.000000 41 H 9.168664 6.220730 8.524547 2.592907 3.078684 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3832799 0.1860136 0.1391349 Leave Link 202 at Thu Mar 1 04:52:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.1507898617 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027500675 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.1480397943 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.52D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 391.278 Ang**2 GePol: Cavity volume = 491.749 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145523043 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.1334874900 Hartrees. Leave Link 301 at Thu Mar 1 04:52:25 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40777 LenP2D= 87865. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 04:52:28 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 04:52:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000126 -0.000005 0.000080 Rot= 1.000000 0.000023 -0.000003 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18539049822 Leave Link 401 at Thu Mar 1 04:52:36 2018, MaxMem= 3087007744 cpu: 91.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 5.99D-15 for 3137 2998. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 8.23D-14 for 1060 999. E= -1403.72259981998 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72259981998 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=7.25D-04 OVMax= 6.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72262413367 Delta-E= -0.000024313688 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72262413367 IErMin= 2 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.85D-04 DE=-2.43D-05 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.10D+00 E= -1403.72262521869 Delta-E= -0.000001085024 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72262521869 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.409D+00 0.645D+00 Coeff: -0.539D-01 0.409D+00 0.645D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=7.64D-05 DE=-1.09D-06 OVMax= 6.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.78D-07 CP: 1.00D+00 1.10D+00 8.10D-01 E= -1403.72262533537 Delta-E= -0.000000116677 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72262533537 IErMin= 4 ErrMin= 5.82D-06 ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.805D-01 0.272D+00 0.806D+00 Coeff: 0.183D-02-0.805D-01 0.272D+00 0.806D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=2.60D-05 DE=-1.17D-07 OVMax= 3.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.11D+00 9.47D-01 9.12D-01 E= -1403.72262536172 Delta-E= -0.000000026356 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72262536172 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.488D-01 0.847D-01 0.323D+00 0.638D+00 Coeff: 0.283D-02-0.488D-01 0.847D-01 0.323D+00 0.638D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=2.49D-06 DE=-2.64D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 1.11D+00 9.60D-01 9.42D-01 9.45D-01 E= -1403.72262536315 Delta-E= -0.000000001425 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72262536315 IErMin= 6 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.802D-02-0.603D-02 0.984D-02 0.251D+00 0.752D+00 Coeff: 0.889D-03-0.802D-02-0.603D-02 0.984D-02 0.251D+00 0.752D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.31D-06 DE=-1.42D-09 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.11D+00 9.65D-01 9.53D-01 1.02D+00 CP: 9.66D-01 E= -1403.72262536352 Delta-E= -0.000000000368 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72262536352 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.319D-02-0.136D-01-0.387D-01 0.177D-01 0.314D+00 Coeff-Com: 0.717D+00 Coeff: -0.114D-05 0.319D-02-0.136D-01-0.387D-01 0.177D-01 0.314D+00 Coeff: 0.717D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=6.76D-07 DE=-3.68D-10 OVMax= 1.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 1.11D+00 9.65D-01 9.57D-01 1.06D+00 CP: 1.06D+00 8.86D-01 E= -1403.72262536350 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72262536352 IErMin= 8 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-04 0.221D-02-0.525D-02-0.177D-01-0.175D-01 0.591D-01 Coeff-Com: 0.303D+00 0.676D+00 Coeff: -0.897D-04 0.221D-02-0.525D-02-0.177D-01-0.175D-01 0.591D-01 Coeff: 0.303D+00 0.676D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=1.34D-07 DE= 1.86D-11 OVMax= 4.47D-07 Error on total polarization charges = 0.00976 SCF Done: E(RM062X) = -1403.72262536 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398795947177D+03 PE=-6.851294012351D+03 EE= 2.273641952320D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 05:05:41 2018, MaxMem= 3087007744 cpu: 9348.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:05:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57010464D+02 Leave Link 801 at Thu Mar 1 05:05:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:05:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:05:42 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:05:42 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:05:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40777 LenP2D= 87865. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 05:06:02 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:06:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:09:51 2018, MaxMem= 3087007744 cpu: 2742.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16061909D+00-3.20222062D-01 2.02472562D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000177680 -0.000019996 -0.000001998 2 6 0.000001931 0.000009591 0.000007367 3 6 0.000063979 0.000044000 -0.000045168 4 6 0.000023036 -0.000051323 0.000066614 5 6 0.000130235 -0.000001928 -0.000047875 6 6 0.000094405 -0.000087367 0.000068426 7 6 0.000147909 -0.000071640 0.000013422 8 8 -0.000348984 -0.000240857 -0.000077101 9 14 -0.000350230 0.000084738 -0.000202663 10 1 -0.000018406 -0.000023029 -0.000003399 11 6 0.000073831 -0.000053652 0.000068595 12 6 -0.000095327 0.000123021 0.000038327 13 6 -0.000069510 0.000009654 -0.000058221 14 6 0.000039450 -0.000012743 -0.000016790 15 6 -0.000034626 0.000012431 -0.000072838 16 6 0.000179041 -0.000054681 -0.000003024 17 6 0.000103809 -0.000030355 -0.000056353 18 6 0.000218622 -0.000052820 -0.000010634 19 1 0.000001808 -0.000001275 0.000000475 20 1 -0.000010768 -0.000000137 -0.000004405 21 1 0.000023091 -0.000003586 -0.000001772 22 1 0.000010499 -0.000002571 -0.000005804 23 1 0.000027684 -0.000008668 -0.000009502 24 1 -0.000008123 0.000015004 -0.000027516 25 1 -0.000009685 0.000033245 0.000008592 26 6 0.000205729 -0.000075396 0.000239921 27 6 0.000019124 0.000127032 0.000207292 28 1 0.000016764 -0.000007115 -0.000002942 29 1 0.000002656 0.000007635 -0.000007528 30 1 -0.000001317 -0.000007058 0.000009298 31 1 0.000027806 -0.000014860 0.000036399 32 1 0.000021776 -0.000015046 -0.000003707 33 1 0.000015308 -0.000023228 0.000118700 34 1 -0.000002158 0.000004283 -0.000000591 35 1 0.000023360 -0.000008965 0.000003953 36 1 0.000013646 0.000002462 -0.000007523 37 1 0.000010216 -0.000011320 0.000008497 38 1 0.000084752 0.000001704 -0.000020429 39 8 -0.000425608 0.000390288 -0.000190938 40 1 -0.000037050 0.000019972 -0.000022491 41 1 0.000009006 -0.000005444 0.000005336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425608 RMS 0.000098696 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:09:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 300 Point Number: 90 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.005713 -0.088170 -1.237363 2 6 1.923956 -0.343437 0.576412 3 6 2.979251 -0.815535 1.357144 4 6 0.710745 -0.053565 1.199742 5 6 2.823029 -0.990129 2.724609 6 6 0.547946 -0.238439 2.566140 7 6 1.606364 -0.704049 3.331910 8 8 -1.121128 -0.076549 -1.987488 9 14 -2.561416 0.612948 -1.634106 10 1 -0.277542 0.393553 -1.918135 11 6 1.896138 -1.834169 -1.897761 12 6 3.824974 0.032668 -1.619516 13 6 -2.792273 1.052634 0.157944 14 6 -3.372698 0.154334 1.057555 15 6 -2.376198 2.296241 0.639732 16 6 -3.534737 0.489888 2.394787 17 6 -2.526944 2.633776 1.978156 18 6 -3.110621 1.729896 2.855855 19 1 -3.713003 -0.811266 0.701913 20 1 -1.932219 3.018132 -0.038910 21 1 -3.994745 -0.213307 3.077794 22 1 -2.197830 3.601735 2.334361 23 1 -3.238550 1.993317 3.898474 24 1 3.930736 0.739134 -2.444633 25 1 4.380434 0.443700 -0.776684 26 6 3.123686 -2.002254 -2.794990 27 6 4.294095 -1.360034 -2.053249 28 1 1.487896 -0.841356 4.399202 29 1 3.933731 -1.049000 0.900434 30 1 -0.120517 0.322006 0.614113 31 1 3.309049 -3.052214 -3.026628 32 1 2.964932 -1.481291 -3.743586 33 1 4.534172 -1.966397 -1.176055 34 1 1.927856 -2.538496 -1.064550 35 1 0.955301 -1.977812 -2.427156 36 1 3.652787 -1.352401 3.318556 37 1 -0.404997 -0.007871 3.026029 38 1 5.192849 -1.306245 -2.669552 39 8 -3.689568 -0.522037 -1.981251 40 1 -3.492840 -1.129753 -2.697807 41 1 -2.726198 1.840896 -2.441289 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 10.46170 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. Point Number 91 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:09:51 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.004472 -0.088336 -1.237388 2 6 0 1.924048 -0.343339 0.576527 3 6 0 2.980330 -0.814764 1.356370 4 6 0 0.711097 -0.054544 1.200840 5 6 0 2.825275 -0.990078 2.723843 6 6 0 0.549544 -0.239987 2.567331 7 6 0 1.608831 -0.705181 3.332128 8 8 0 -1.125359 -0.079654 -1.988540 9 14 0 -2.563884 0.613748 -1.635447 10 1 0 -0.280934 0.388935 -1.918798 11 6 0 1.897624 -1.835030 -1.896749 12 6 0 3.823578 0.034933 -1.619406 13 6 0 -2.793366 1.052879 0.156883 14 6 0 -3.371969 0.154051 1.057152 15 6 0 -2.376757 2.296383 0.638425 16 6 0 -3.531651 0.488996 2.394794 17 6 0 -2.525143 2.633318 1.977267 18 6 0 -3.106931 1.728905 2.855628 19 1 0 -3.712634 -0.811531 0.701792 20 1 0 -1.934138 3.018615 -0.040716 21 1 0 -3.990252 -0.214589 3.078327 22 1 0 -2.195622 3.601206 2.333287 23 1 0 -3.232990 1.991831 3.898580 24 1 0 3.928350 0.739056 -2.446774 25 1 0 4.377789 0.449684 -0.777474 26 6 0 3.127257 -2.003701 -2.791080 27 6 0 4.295457 -1.358326 -2.048642 28 1 0 1.491219 -0.843011 4.399434 29 1 0 3.934705 -1.047171 0.898954 30 1 0 -0.120934 0.320538 0.615944 31 1 0 3.314349 -3.054043 -3.019686 32 1 0 2.969819 -1.485331 -3.741344 33 1 0 4.534197 -1.962129 -1.168915 34 1 0 1.927655 -2.538475 -1.062824 35 1 0 0.958131 -1.979823 -2.428166 36 1 0 3.655759 -1.351917 3.317027 37 1 0 -0.403179 -0.010263 3.028072 38 1 0 5.195796 -1.305389 -2.663201 39 8 0 -3.695298 -0.517461 -1.983869 40 1 0 -3.500485 -1.124974 -2.701161 41 1 0 -2.724785 1.842782 -2.441684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833517 0.000000 3 C 2.864887 1.395036 0.000000 4 C 2.760239 1.394425 2.398237 0.000000 5 C 4.144660 2.416908 1.387357 2.768485 0.000000 6 C 4.076236 2.421414 2.775880 1.388447 2.401267 7 C 4.627905 2.797075 2.407620 2.402424 1.389573 8 O 3.218719 3.993493 5.346540 3.680401 6.216345 9 Si 4.639100 5.094152 6.459870 4.383679 7.114682 10 H 2.432116 3.409519 4.776134 3.303474 5.753636 11 C 1.870057 2.888414 3.577147 3.764709 4.787939 12 C 1.862869 2.928042 3.207538 4.201111 4.572863 13 C 5.124999 4.937563 6.185662 3.820667 6.506311 14 C 5.850623 5.340992 6.432716 4.090915 6.518645 15 C 5.329233 5.046671 6.236429 3.921480 6.496994 16 C 6.646406 5.810639 6.721904 4.440931 6.535017 17 C 6.185371 5.533341 6.525719 4.277931 6.504871 18 C 6.795703 5.899088 6.765557 4.527289 6.526967 19 H 6.080192 5.657480 6.724897 4.515692 6.845789 20 H 5.157307 5.154544 6.387380 4.240641 6.809142 21 H 7.387696 6.422969 7.205162 5.064904 6.868658 22 H 6.633493 5.968026 6.873546 4.805826 6.814825 23 H 7.624714 6.563847 7.276341 5.198199 6.853784 24 H 2.418367 3.785388 4.216279 4.928043 5.562550 25 H 2.476615 2.912568 2.846930 4.196737 4.091752 26 C 2.709839 3.942752 4.317002 5.056923 5.615426 27 C 2.742193 3.680393 3.690410 5.010651 5.007360 28 H 5.710230 3.879643 3.387991 3.385450 2.146844 29 H 3.034654 2.154548 1.083547 3.386457 2.136425 30 H 2.849451 2.150405 3.384520 1.084005 3.852415 31 H 3.699700 4.713131 4.927049 5.795408 6.122685 32 H 3.025440 4.587134 5.141640 5.619090 6.485740 33 H 3.148856 3.532694 3.179311 4.885766 4.361062 34 H 2.457551 2.739727 3.151477 3.574088 4.188330 35 H 2.467895 3.555173 4.446275 4.115509 5.568574 36 H 5.006604 3.395054 2.142175 3.851293 1.082819 37 H 4.898677 3.396616 3.858749 2.140642 3.387552 38 H 3.701177 4.703798 4.615838 6.050451 5.893983 39 O 5.764440 6.177621 7.470582 5.456463 8.056290 40 H 5.789802 6.385903 7.652500 5.840279 8.334513 41 H 5.248373 5.958219 7.350925 5.354728 8.093882 6 7 8 9 10 6 C 0.000000 7 C 1.386870 0.000000 8 O 4.856642 6.014698 0.000000 9 Si 5.299589 6.620266 1.635492 0.000000 10 H 4.605496 5.686873 0.968243 2.311426 0.000000 11 C 4.928437 5.357342 3.496884 5.096061 3.113297 12 C 5.321997 5.474538 4.964007 6.413654 4.130614 13 C 4.319353 5.705462 2.944098 1.859554 3.325897 14 C 4.220684 5.542758 3.791849 2.848581 4.297203 15 C 4.326325 5.670127 3.756659 2.834919 3.817096 16 C 4.149378 5.359963 5.032615 4.146682 5.402245 17 C 4.249442 5.483700 5.004721 4.139065 5.025242 18 C 4.162867 5.328249 5.537461 4.659209 5.707620 19 H 4.687543 5.937000 3.803619 2.968793 4.481649 20 H 4.856858 6.147793 3.747988 2.953495 3.629807 21 H 4.568535 5.626263 5.822281 4.994030 6.252563 22 H 4.727100 5.832368 5.776884 4.981101 5.662592 23 H 4.589204 5.571173 6.587210 5.742148 6.717574 24 H 6.125040 6.392316 5.140063 6.543933 4.256691 25 H 5.130188 5.088190 5.659640 6.996418 4.796875 26 C 6.202247 6.440920 4.736113 6.369899 4.254567 27 C 6.048947 6.049565 5.569907 7.149152 4.900320 28 H 2.146390 1.082576 6.945172 7.415241 6.676697 29 H 3.859319 3.383339 5.905757 7.170321 5.270079 30 H 2.138140 3.379622 2.819993 3.335076 2.540707 31 H 6.839431 6.983658 5.442542 7.065581 5.098245 32 H 6.870808 7.245339 4.671053 6.281943 4.171564 33 H 5.727370 5.513354 6.020471 7.565418 5.410666 34 H 4.512235 4.772654 4.027859 5.517095 3.765672 35 H 5.305560 5.935411 2.853917 4.445178 2.721351 36 H 3.383342 2.146721 7.254432 8.189920 6.778051 37 H 1.082930 2.150243 5.068802 5.177494 4.964457 38 H 7.076808 7.012171 6.474149 8.059281 5.780955 39 O 6.229695 7.511914 2.606968 1.637416 3.533224 40 H 6.703950 7.917191 2.691049 2.244131 3.642735 41 H 6.336355 7.655668 2.541508 1.478658 2.891278 11 12 13 14 15 11 C 0.000000 12 C 2.698700 0.000000 13 C 5.879014 6.926425 0.000000 14 C 6.360078 7.678155 1.397554 0.000000 15 C 6.462662 6.975393 1.397050 2.399034 0.000000 16 C 7.300373 8.391625 2.423071 1.388154 2.772230 17 C 7.384781 7.745574 2.425599 2.776777 1.388539 18 C 7.767386 8.421842 2.799743 2.405187 2.402327 19 H 6.266973 7.930886 2.148954 1.083828 3.383447 20 H 6.456402 6.674272 2.154400 3.387979 1.085709 21 H 7.876820 9.120686 3.402036 2.145534 3.855058 22 H 8.012523 8.035724 3.404116 3.859429 2.146609 23 H 8.634460 9.169120 3.882679 3.386807 3.384449 24 H 3.324500 1.091469 7.215191 8.118768 7.190139 25 H 3.553015 1.089963 7.256882 7.969442 7.144156 26 C 1.529796 2.452287 7.286078 7.855236 7.781156 27 C 2.449474 1.532346 7.805746 8.409677 8.068188 28 H 6.386798 6.514378 6.320705 5.984612 6.241973 29 H 3.547729 2.743253 7.087159 7.406447 7.147152 30 H 3.877457 4.542856 2.808728 3.285059 2.998867 31 H 2.180388 3.429558 8.016332 8.462821 8.625399 32 H 2.162042 2.746402 7.406280 8.119817 7.878427 33 H 2.738141 2.167067 8.033753 8.481808 8.316410 34 H 1.091406 3.244493 6.055869 6.311103 6.693135 35 H 1.089043 3.595013 5.472978 5.954043 6.229879 36 H 5.523396 5.130291 7.573689 7.534185 7.541634 37 H 5.733876 6.282243 3.884198 3.567245 3.863423 38 H 3.427231 2.183793 8.794374 9.453973 9.012051 39 O 5.746682 7.547945 2.803974 3.131019 4.066042 40 H 5.503711 7.493829 3.662167 3.972070 4.911342 41 H 5.932108 6.842917 2.716836 3.938593 3.132722 16 17 18 19 20 16 C 0.000000 17 C 2.405308 0.000000 18 C 1.389292 1.388509 0.000000 19 H 2.142517 3.860565 3.385219 0.000000 20 H 3.857814 2.137754 3.380473 4.287702 0.000000 21 H 1.082851 3.386659 2.146398 2.466036 4.940612 22 H 3.387419 1.082655 2.146819 4.943213 2.458389 23 H 2.146878 2.145693 1.082945 4.278826 4.273096 24 H 8.896905 8.050338 8.865125 8.408474 6.734558 25 H 8.521975 7.746440 8.417652 8.320687 6.854388 26 C 8.800447 8.728614 9.202323 7.772099 7.642374 27 C 9.188054 8.869146 9.400968 8.484892 7.873832 28 H 5.569744 5.838058 5.490089 6.383858 6.808829 29 H 7.768128 7.512549 7.817915 7.653508 7.201174 30 H 3.850412 3.603106 3.989468 3.766863 3.316403 31 H 9.420054 9.561134 9.931200 8.261764 8.561428 32 H 9.155286 8.936464 9.527762 8.052990 7.617675 33 H 9.152373 8.991711 9.391885 8.534263 8.241359 34 H 7.136156 7.471078 7.675406 6.157034 6.843932 35 H 7.036629 7.267882 7.628753 5.742611 6.248961 36 H 7.476519 7.475333 7.445692 7.837390 7.850028 37 H 3.230733 3.549006 3.219428 4.123846 4.575521 38 H 10.245558 9.831595 10.421117 9.535576 8.741304 39 O 4.495823 5.194928 5.367781 2.701768 4.402428 40 H 5.345523 6.079781 6.259186 3.423936 5.167276 41 H 5.086775 4.493543 5.312298 4.231153 2.787894 21 22 23 24 25 21 H 0.000000 22 H 4.282064 0.000000 23 H 2.472762 2.473127 0.000000 24 H 9.702600 8.279126 9.649754 0.000000 25 H 9.237564 7.925823 9.064637 1.752796 0.000000 26 C 9.397329 9.274005 10.058258 2.878023 3.411384 27 C 9.810552 9.269972 10.162210 2.166169 2.211684 28 H 5.673339 6.132930 5.532209 7.437279 6.066607 29 H 8.261223 7.825959 8.343209 3.792696 2.290701 30 H 4.617501 4.244571 4.822220 5.094321 4.711348 31 H 9.930028 10.163978 10.779188 3.884949 4.293544 32 H 9.826765 9.458107 10.437142 2.746378 3.809355 33 H 9.682933 9.407794 10.081790 3.048996 2.448373 34 H 7.587570 8.138223 8.471804 4.081704 3.874748 35 H 7.610782 7.985329 8.565468 4.026767 4.507921 36 H 7.733821 7.729155 7.679435 6.137416 4.531228 37 H 3.593239 4.091245 3.574072 7.021223 6.127919 38 H 10.887538 10.181976 11.179135 2.415164 2.702847 39 O 5.079819 6.152259 6.411980 7.740358 8.219824 40 H 5.871214 7.027454 7.303602 7.663349 8.261194 41 H 6.025338 5.115898 6.362345 6.744067 7.426767 26 27 28 29 30 26 C 0.000000 27 C 1.527225 0.000000 28 H 7.465073 7.050318 0.000000 29 H 3.896573 2.985847 4.273835 0.000000 30 H 5.249823 5.424308 4.274071 4.289398 0.000000 31 H 1.091092 2.186540 7.953352 4.446135 6.033802 32 H 1.093844 2.153762 8.298862 4.759765 5.639138 33 H 2.147703 1.093386 6.443497 2.339364 5.483296 34 H 2.170690 2.823309 5.735969 3.178177 3.897298 35 H 2.199405 3.415852 6.942092 4.560654 3.965179 36 H 6.165477 5.403670 2.473019 2.453112 4.935217 37 H 7.092271 7.047516 2.482509 4.942222 2.451011 38 H 2.186973 1.091373 7.988648 3.787608 6.454770 39 O 7.029065 8.035137 8.231191 8.173629 4.498594 40 H 6.686345 7.826682 8.684185 8.261291 4.951167 41 H 7.011697 7.725631 8.472843 7.991276 4.294922 31 32 33 34 35 31 H 0.000000 32 H 1.760781 0.000000 33 H 2.470963 3.048279 0.000000 34 H 2.453169 3.060994 2.671608 0.000000 35 H 2.656240 2.452723 3.791342 1.765284 0.000000 36 H 6.570215 7.092878 4.611690 4.855652 6.377986 37 H 7.723988 7.705709 6.767730 5.344163 5.958428 38 H 2.593206 2.479868 1.761224 3.842194 4.297431 39 O 7.526109 6.960552 8.394987 6.045695 4.897990 40 H 7.089763 6.563283 8.222209 5.843530 4.548027 41 H 7.796417 6.722646 8.293980 6.537726 5.308141 36 37 38 39 40 36 H 0.000000 37 H 4.284683 0.000000 38 H 6.175516 8.088045 0.000000 39 O 9.101311 6.017878 8.951753 0.000000 40 H 9.353177 6.607571 8.698236 0.959964 0.000000 41 H 9.169525 6.224296 8.526175 2.592728 3.078410 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3830890 0.1859997 0.1391018 Leave Link 202 at Thu Mar 1 05:09:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.0102916707 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027495313 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.0075421395 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.70D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 391.342 Ang**2 GePol: Cavity volume = 491.836 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145531052 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.9929890343 Hartrees. Leave Link 301 at Thu Mar 1 05:09:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40772 LenP2D= 87853. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 05:09:55 2018, MaxMem= 3087007744 cpu: 30.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:09:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000124 -0.000007 0.000084 Rot= 1.000000 0.000025 -0.000002 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18537520727 Leave Link 401 at Thu Mar 1 05:10:02 2018, MaxMem= 3087007744 cpu: 85.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1990 1070. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2856. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-13 for 1064 1000. E= -1403.72263239728 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72263239728 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=6.87D-04 OVMax= 6.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1403.72265822277 Delta-E= -0.000025825489 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72265822277 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.78D-04 DE=-2.58D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.09D+00 E= -1403.72265936577 Delta-E= -0.000001142994 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72265936577 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 5.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.416D+00 0.639D+00 Coeff: -0.551D-01 0.416D+00 0.639D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=7.22D-05 DE=-1.14D-06 OVMax= 8.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.12D-07 CP: 1.00D+00 1.10D+00 8.01D-01 E= -1403.72265949659 Delta-E= -0.000000130829 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72265949659 IErMin= 4 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.825D-01 0.269D+00 0.812D+00 Coeff: 0.221D-02-0.825D-01 0.269D+00 0.812D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=2.53D-05 DE=-1.31D-07 OVMax= 3.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.11D+00 9.40D-01 9.19D-01 E= -1403.72265952523 Delta-E= -0.000000028637 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72265952523 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.483D-01 0.855D-01 0.321D+00 0.638D+00 Coeff: 0.281D-02-0.483D-01 0.855D-01 0.321D+00 0.638D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=2.33D-06 DE=-2.86D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.11D+00 9.54D-01 9.47D-01 9.51D-01 E= -1403.72265952662 Delta-E= -0.000000001393 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72265952662 IErMin= 6 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-03-0.828D-02-0.561D-02 0.865D-02 0.280D+00 0.724D+00 Coeff: 0.914D-03-0.828D-02-0.561D-02 0.865D-02 0.280D+00 0.724D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.38D-06 DE=-1.39D-09 OVMax= 4.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.11D+00 9.58D-01 9.58D-01 1.03D+00 CP: 9.42D-01 E= -1403.72265952693 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72265952693 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-04 0.324D-02-0.127D-01-0.378D-01 0.175D-01 0.261D+00 Coeff-Com: 0.769D+00 Coeff: -0.258D-04 0.324D-02-0.127D-01-0.378D-01 0.175D-01 0.261D+00 Coeff: 0.769D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=7.99D-07 DE=-3.01D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.18D-09 CP: 1.00D+00 1.11D+00 9.58D-01 9.63D-01 1.08D+00 CP: 1.03D+00 9.05D-01 E= -1403.72265952685 Delta-E= 0.000000000074 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72265952693 IErMin= 8 ErrMin= 4.71D-08 ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-04 0.225D-02-0.533D-02-0.183D-01-0.168D-01 0.537D-01 Coeff-Com: 0.343D+00 0.642D+00 Coeff: -0.927D-04 0.225D-02-0.533D-02-0.183D-01-0.168D-01 0.537D-01 Coeff: 0.343D+00 0.642D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=1.63D-07 DE= 7.37D-11 OVMax= 4.35D-07 Error on total polarization charges = 0.00976 SCF Done: E(RM062X) = -1403.72265953 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398794805650D+03 PE=-6.851011109501D+03 EE= 2.273500655290D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 9355.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57217655D+02 Leave Link 801 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:23:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:23:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40772 LenP2D= 87853. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Thu Mar 1 05:23:28 2018, MaxMem= 3087007744 cpu: 234.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:23:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:27:17 2018, MaxMem= 3087007744 cpu: 2742.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16305074D+00-3.20773114D-01 2.03056040D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000192177 -0.000031046 -0.000004115 2 6 0.000003787 0.000004815 0.000005226 3 6 0.000063038 0.000047260 -0.000042203 4 6 0.000020192 -0.000059392 0.000060510 5 6 0.000125231 0.000009908 -0.000040371 6 6 0.000086727 -0.000087945 0.000066306 7 6 0.000142281 -0.000060777 0.000012329 8 8 -0.000300602 -0.000228808 -0.000080159 9 14 -0.000310804 0.000106783 -0.000174836 10 1 -0.000032790 -0.000028483 -0.000004791 11 6 0.000090620 -0.000040505 0.000048626 12 6 -0.000047096 0.000120446 0.000002985 13 6 -0.000059758 0.000014069 -0.000060784 14 6 0.000043016 -0.000015551 -0.000024240 15 6 -0.000031431 0.000008305 -0.000073139 16 6 0.000177240 -0.000050461 -0.000001722 17 6 0.000102764 -0.000025382 -0.000051590 18 6 0.000209433 -0.000056747 -0.000015159 19 1 0.000001315 -0.000001811 -0.000001270 20 1 -0.000008949 0.000003886 -0.000010177 21 1 0.000021157 -0.000007650 0.000004253 22 1 0.000010776 -0.000001871 -0.000004961 23 1 0.000027223 -0.000006459 0.000004856 24 1 -0.000010593 -0.000020067 0.000018162 25 1 -0.000027165 0.000010906 -0.000029714 26 6 0.000214280 -0.000093472 0.000221622 27 6 0.000145768 0.000080136 0.000314415 28 1 0.000015579 -0.000009557 0.000006082 29 1 0.000003255 0.000011404 -0.000004617 30 1 -0.000003034 -0.000005950 0.000007408 31 1 0.000022441 0.000000522 0.000031664 32 1 0.000025763 -0.000020182 0.000023113 33 1 -0.000010525 0.000069420 -0.000082878 34 1 -0.000001225 -0.000013609 0.000029516 35 1 0.000005324 -0.000008063 -0.000012342 36 1 0.000016210 0.000001154 -0.000005042 37 1 0.000008253 -0.000011369 0.000009145 38 1 -0.000072885 0.000018532 0.000078117 39 8 -0.000437665 0.000326444 -0.000220594 40 1 -0.000043291 0.000039312 0.000002752 41 1 0.000008319 0.000011854 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437665 RMS 0.000097077 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:27:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 300 Point Number: 91 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.004472 -0.088336 -1.237388 2 6 1.924048 -0.343339 0.576527 3 6 2.980330 -0.814764 1.356370 4 6 0.711097 -0.054544 1.200840 5 6 2.825275 -0.990078 2.723843 6 6 0.549544 -0.239987 2.567331 7 6 1.608831 -0.705181 3.332128 8 8 -1.125359 -0.079654 -1.988540 9 14 -2.563884 0.613748 -1.635447 10 1 -0.280934 0.388935 -1.918798 11 6 1.897624 -1.835030 -1.896749 12 6 3.823578 0.034933 -1.619406 13 6 -2.793366 1.052879 0.156883 14 6 -3.371969 0.154051 1.057152 15 6 -2.376757 2.296383 0.638425 16 6 -3.531651 0.488996 2.394794 17 6 -2.525143 2.633318 1.977267 18 6 -3.106931 1.728905 2.855628 19 1 -3.712634 -0.811531 0.701792 20 1 -1.934138 3.018615 -0.040716 21 1 -3.990252 -0.214589 3.078327 22 1 -2.195622 3.601206 2.333287 23 1 -3.232990 1.991831 3.898580 24 1 3.928350 0.739056 -2.446774 25 1 4.377789 0.449684 -0.777474 26 6 3.127257 -2.003701 -2.791080 27 6 4.295457 -1.358326 -2.048642 28 1 1.491219 -0.843011 4.399434 29 1 3.934705 -1.047171 0.898954 30 1 -0.120934 0.320538 0.615944 31 1 3.314349 -3.054043 -3.019686 32 1 2.969819 -1.485331 -3.741344 33 1 4.534197 -1.962129 -1.168915 34 1 1.927655 -2.538475 -1.062824 35 1 0.958131 -1.979823 -2.428166 36 1 3.655759 -1.351917 3.317027 37 1 -0.403179 -0.010263 3.028072 38 1 5.195796 -1.305389 -2.663201 39 8 -3.695298 -0.517461 -1.983869 40 1 -3.500485 -1.124974 -2.701161 41 1 -2.724785 1.842782 -2.441684 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11638 NET REACTION COORDINATE UP TO THIS POINT = 10.57808 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. Point Number 92 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:27:18 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.003150 -0.088634 -1.237362 2 6 0 1.924070 -0.343268 0.576689 3 6 0 2.981398 -0.813849 1.355667 4 6 0 0.711364 -0.055628 1.201974 5 6 0 2.827535 -0.989843 2.723161 6 6 0 0.551080 -0.241581 2.568575 7 6 0 1.611279 -0.706235 3.332425 8 8 0 -1.129526 -0.082858 -1.989635 9 14 0 -2.566284 0.614575 -1.636811 10 1 0 -0.284382 0.384365 -1.919686 11 6 0 1.899138 -1.836075 -1.895551 12 6 0 3.822192 0.036929 -1.618842 13 6 0 -2.794415 1.053140 0.155785 14 6 0 -3.371177 0.153766 1.056717 15 6 0 -2.377314 2.296559 0.637068 16 6 0 -3.528458 0.488080 2.394801 17 6 0 -2.523308 2.632879 1.976354 18 6 0 -3.103138 1.727894 2.855410 19 1 0 -3.712208 -0.811791 0.701615 20 1 0 -1.936141 3.019164 -0.042627 21 1 0 -3.985544 -0.215945 3.078917 22 1 0 -2.193371 3.600693 2.332192 23 1 0 -3.227168 1.990263 3.898773 24 1 0 3.926267 0.739277 -2.447648 25 1 0 4.375083 0.454558 -0.777582 26 6 0 3.130746 -2.005180 -2.787136 27 6 0 4.296902 -1.356221 -2.044656 28 1 0 1.494529 -0.844659 4.399765 29 1 0 3.935706 -1.045085 0.897573 30 1 0 -0.121463 0.318894 0.617793 31 1 0 3.319709 -3.055800 -3.012899 32 1 0 2.974178 -1.489375 -3.738893 33 1 0 4.536367 -1.957990 -1.164297 34 1 0 1.927459 -2.538567 -1.060697 35 1 0 0.960972 -1.982052 -2.429094 36 1 0 3.658783 -1.351199 3.315579 37 1 0 -0.401447 -0.012779 3.030167 38 1 0 5.197210 -1.302389 -2.658587 39 8 0 -3.701215 -0.512792 -1.986605 40 1 0 -3.508458 -1.120009 -2.704671 41 1 0 -2.723093 1.844885 -2.442039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833541 0.000000 3 C 2.864734 1.395061 0.000000 4 C 2.760464 1.394408 2.398244 0.000000 5 C 4.144578 2.416951 1.387331 2.768564 0.000000 6 C 4.076402 2.421373 2.775803 1.388476 2.401258 7 C 4.627953 2.797081 2.407567 2.402490 1.389574 8 O 3.221740 3.997284 5.350241 3.684561 6.220241 9 Si 4.640452 5.097090 6.463134 4.387580 7.118764 10 H 2.433536 3.411539 4.777967 3.306035 5.755737 11 C 1.870182 2.888091 3.575842 3.765032 4.786495 12 C 1.862849 2.927076 3.206004 4.200336 4.571279 13 C 5.124562 4.938746 6.187517 3.822874 6.509341 14 C 5.848499 5.340141 6.432795 4.090487 6.519886 15 C 5.328329 5.047200 6.237532 3.923242 6.499436 16 C 6.642581 5.807472 6.719601 4.437853 6.533814 17 C 6.182510 5.531336 6.524337 4.276779 6.504872 18 C 6.791519 5.895346 6.762490 4.523851 6.525065 19 H 6.078479 5.657098 6.725485 4.515544 6.847379 20 H 5.157889 5.156620 6.389789 4.244132 6.812806 21 H 7.383151 6.418792 7.201761 5.060589 6.866115 22 H 6.630508 5.965730 6.871682 4.804535 6.814351 23 H 7.619575 6.558724 7.271638 5.193306 6.850002 24 H 2.418390 3.785144 4.215470 4.928206 5.561864 25 H 2.476393 2.911708 2.846396 4.195446 4.091015 26 C 2.710428 3.941236 4.313281 5.056399 5.611258 27 C 2.742225 3.678024 3.686044 5.008816 5.002535 28 H 5.710295 3.879666 3.387958 3.385525 2.146855 29 H 3.034389 2.154575 1.083524 3.386453 2.136320 30 H 2.849852 2.150430 3.384569 1.084036 3.852526 31 H 3.699991 4.710710 4.921907 5.793933 6.116600 32 H 3.026984 4.586997 5.139156 5.620332 6.482991 33 H 3.149129 3.530220 3.174461 4.883530 4.355427 34 H 2.457460 2.738683 3.150278 3.572611 4.186438 35 H 2.468074 3.556389 4.446485 4.118018 5.569045 36 H 5.006442 3.395095 2.142161 3.851378 1.082825 37 H 4.898943 3.396587 3.858666 2.140671 3.387511 38 H 3.700690 4.701104 4.611153 6.048237 5.888655 39 O 5.768974 6.184096 7.477883 5.463231 8.064369 40 H 5.796081 6.393983 7.661482 5.848221 8.344047 41 H 5.246629 5.957924 7.350690 5.355957 8.094717 6 7 8 9 10 6 C 0.000000 7 C 1.386865 0.000000 8 O 4.860752 6.018716 0.000000 9 Si 5.304360 6.624944 1.635596 0.000000 10 H 4.608068 5.689254 0.968224 2.310864 0.000000 11 C 4.928295 5.356411 3.500775 5.100258 3.114274 12 C 5.320921 5.473160 4.967026 6.414564 4.132212 13 C 4.323215 5.709341 2.943667 1.859512 3.324921 14 C 4.222098 5.544666 3.789624 2.848735 4.294235 15 C 4.329938 5.673676 3.757415 2.834661 3.817569 16 C 4.147919 5.359330 5.030321 4.146767 5.399035 17 C 4.250307 5.484836 5.004691 4.138884 5.024712 18 C 4.161060 5.327125 5.536103 4.659157 5.705436 19 H 4.688956 5.939009 3.800581 2.969158 4.477946 20 H 4.861800 6.152541 3.750202 2.953058 3.632330 21 H 4.565311 5.623974 5.819345 4.994212 6.248600 22 H 4.727680 5.833135 5.777414 4.980858 5.662814 23 H 4.585380 5.567982 6.585688 5.742123 6.715159 24 H 6.125068 6.392020 5.142638 6.544175 4.258436 25 H 5.128779 5.087063 5.662032 6.996175 4.797911 26 C 6.200693 6.437785 4.741439 6.375149 4.257405 27 C 6.046115 6.045499 5.574100 7.152182 4.902390 28 H 2.146405 1.082592 6.949132 7.420230 6.679108 29 H 3.859217 3.383236 5.909181 7.173106 5.271567 30 H 2.138223 3.379721 2.824230 3.338835 2.543546 31 H 6.836519 6.978706 5.448040 7.071788 5.100914 32 H 6.871138 7.243918 4.677454 6.288250 4.175959 33 H 5.723889 5.508497 6.024918 7.568951 5.412657 34 H 4.510230 4.770423 4.029712 5.519777 3.764788 35 H 5.307913 5.936810 2.858363 4.451036 2.722193 36 H 3.383354 2.146750 7.258229 8.194016 6.780025 37 H 1.082925 2.150188 5.072812 5.182739 4.967139 38 H 7.073547 7.007606 6.477835 8.061677 5.782644 39 O 6.237406 7.520113 2.607381 1.637492 3.533287 40 H 6.712571 7.926503 2.691891 2.244282 3.643351 41 H 6.338754 7.657639 2.541716 1.478730 2.890204 11 12 13 14 15 11 C 0.000000 12 C 2.698676 0.000000 13 C 5.880900 6.925422 0.000000 14 C 6.360155 7.675730 1.397571 0.000000 15 C 6.463812 6.973445 1.397031 2.399047 0.000000 16 C 7.298466 8.387188 2.423077 1.388154 2.772247 17 C 7.383849 7.741432 2.425602 2.776799 1.388565 18 C 7.765068 8.416561 2.799746 2.405207 2.402341 19 H 6.267506 7.929189 2.149010 1.083837 3.383482 20 H 6.458796 6.673573 2.154356 3.387977 1.085715 21 H 7.873985 9.115571 3.402068 2.145560 3.855088 22 H 8.011298 8.031070 3.404119 3.859451 2.146636 23 H 8.630995 9.162591 3.882710 3.386848 3.384493 24 H 3.323628 1.091350 7.214148 8.116408 7.188583 25 H 3.553472 1.089872 7.254734 7.966158 7.140663 26 C 1.529830 2.452187 7.288459 7.855652 7.782600 27 C 2.449850 1.532167 7.806006 8.408211 8.067193 28 H 6.385736 6.512975 6.325191 5.987313 6.246303 29 H 3.546099 2.741530 7.088534 7.406288 7.147633 30 H 3.878610 4.542516 2.810203 3.283377 3.000066 31 H 2.180417 3.429411 8.019130 8.463513 8.627054 32 H 2.161902 2.746516 7.410099 8.121657 7.881675 33 H 2.739447 2.167108 8.034294 8.480664 8.315352 34 H 1.091456 3.245723 6.056094 6.309329 6.692675 35 H 1.089097 3.594353 5.476944 5.956518 6.233138 36 H 5.521534 5.128559 7.576866 7.535763 7.544205 37 H 5.734091 6.281312 3.889029 3.569529 3.868335 38 H 3.427000 2.183007 8.794048 9.452044 9.010393 39 O 5.755286 7.552423 2.804330 3.132896 4.065566 40 H 5.514483 7.500398 3.662601 3.973587 4.911175 41 H 5.934066 6.840111 2.716733 3.939694 3.131209 16 17 18 19 20 16 C 0.000000 17 C 2.405324 0.000000 18 C 1.389315 1.388502 0.000000 19 H 2.142501 3.860595 3.385233 0.000000 20 H 3.857838 2.137818 3.380514 4.287718 0.000000 21 H 1.082864 3.386676 2.146417 2.466031 4.940649 22 H 3.387438 1.082656 2.146814 4.943245 2.458477 23 H 2.146919 2.145709 1.082972 4.278854 4.273175 24 H 8.892993 8.047021 8.860718 8.406544 6.734229 25 H 8.516519 7.740610 8.410934 8.318410 6.851927 26 C 8.798512 8.727586 9.199755 7.773133 7.645241 27 C 9.184034 8.865479 9.395904 8.484354 7.874195 28 H 5.570140 5.840308 5.490137 6.386510 6.814210 29 H 7.765695 7.510662 7.814593 7.653981 7.202824 30 H 3.846296 3.601260 3.985298 3.765492 3.319739 31 H 9.418051 9.560050 9.928431 8.263235 8.564558 32 H 9.155152 8.937527 9.527299 8.055122 7.622371 33 H 9.148324 8.987701 9.386470 8.534307 8.241575 34 H 7.132186 7.468390 7.671081 6.155757 6.844869 35 H 7.037506 7.269509 7.629329 5.745386 6.253051 36 H 7.475775 7.475604 7.444202 7.839342 7.853712 37 H 3.229976 3.551383 3.218636 4.125739 4.581487 38 H 10.241084 9.827280 10.415497 9.534642 8.740925 39 O 4.497589 5.194974 5.368751 2.704819 4.401051 40 H 5.347052 6.080023 6.260139 3.426266 5.166373 41 H 5.087686 4.492554 5.312352 4.233065 2.784853 21 22 23 24 25 21 H 0.000000 22 H 4.282080 0.000000 23 H 2.472782 2.473135 0.000000 24 H 9.698047 8.275539 9.644359 0.000000 25 H 9.231590 7.919182 9.056540 1.752604 0.000000 26 C 9.394335 9.272516 10.054254 2.877525 3.411304 27 C 9.805618 9.265605 10.155537 2.165845 2.211450 28 H 5.671959 6.134869 5.530117 7.437020 6.065516 29 H 8.257841 7.823488 8.338303 3.791377 2.290879 30 H 4.612408 4.242897 4.817023 5.094876 4.710032 31 H 9.926818 10.162330 10.774765 3.884589 4.293375 32 H 9.825573 9.458881 10.435445 2.746030 3.809301 33 H 9.677941 9.402859 10.074515 3.048682 2.448663 34 H 7.582518 8.135321 8.466216 4.082050 3.876831 35 H 7.610870 7.986661 8.565144 4.024792 4.507850 36 H 7.731788 7.728907 7.676054 6.136483 4.530763 37 H 3.590182 4.093329 3.570904 7.021478 6.126385 38 H 10.882201 10.176875 11.171870 2.414165 2.702025 39 O 5.082172 6.151940 6.413087 7.743302 8.223387 40 H 5.873230 7.027409 7.304683 7.667995 8.266992 41 H 6.026753 5.114367 6.362478 6.740652 7.422097 26 27 28 29 30 26 C 0.000000 27 C 1.527201 0.000000 28 H 7.461606 7.045961 0.000000 29 H 3.891892 2.980601 4.273741 0.000000 30 H 5.250878 5.423706 4.274178 4.289444 0.000000 31 H 1.091090 2.186542 7.947831 4.440070 6.034248 32 H 1.093805 2.153547 8.297155 4.755917 5.642122 33 H 2.147464 1.092932 6.438251 2.333559 5.482282 34 H 2.170943 2.824956 5.733533 3.177793 3.896214 35 H 2.199239 3.415828 6.943462 4.560007 3.968568 36 H 6.160329 5.398087 2.473063 2.452987 4.935334 37 H 7.091338 7.045080 2.482448 4.942116 2.451112 38 H 2.186484 1.091038 7.983715 3.782047 6.453798 39 O 7.038733 8.042675 8.239637 8.180732 4.504355 40 H 6.698460 7.836776 8.693602 8.270270 4.957918 41 H 7.014951 7.725628 8.475391 7.990278 4.296475 31 32 33 34 35 31 H 0.000000 32 H 1.760722 0.000000 33 H 2.470379 3.047717 0.000000 34 H 2.452955 3.060908 2.674734 0.000000 35 H 2.656578 2.451796 3.792590 1.765309 0.000000 36 H 6.562795 7.088960 4.605175 4.853774 6.377886 37 H 7.721763 7.706838 6.764568 5.342151 5.961355 38 H 2.593260 2.478689 1.760520 3.843523 4.296548 39 O 7.537476 6.970301 8.403722 6.053349 4.908208 40 H 7.103954 6.575000 8.233722 5.853559 4.560139 41 H 7.801157 6.727408 8.294229 6.538378 5.312057 36 37 38 39 40 36 H 0.000000 37 H 4.284658 0.000000 38 H 6.169263 8.085171 0.000000 39 O 9.109646 6.025486 8.958627 0.000000 40 H 9.363024 6.615727 8.707701 0.959941 0.000000 41 H 9.170249 6.227840 8.525458 2.592833 3.078371 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3828887 0.1859885 0.1390682 Leave Link 202 at Thu Mar 1 05:27:18 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.8682672076 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027489643 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.8655182433 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3469 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 391.398 Ang**2 GePol: Cavity volume = 491.918 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145549230 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.8509633203 Hartrees. Leave Link 301 at Thu Mar 1 05:27:18 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87843. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 05:27:21 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:27:21 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000128 0.000002 0.000074 Rot= 1.000000 0.000022 -0.000004 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18546964461 Leave Link 401 at Thu Mar 1 05:27:29 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2094 1642. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-13 for 1064 1000. E= -1403.72266662879 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72266662879 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=6.89D-04 OVMax= 6.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72269113999 Delta-E= -0.000024511197 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72269113999 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.94D-04 DE=-2.45D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.09D+00 E= -1403.72269224742 Delta-E= -0.000001107433 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72269224742 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 5.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.413D+00 0.642D+00 Coeff: -0.544D-01 0.413D+00 0.642D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=7.92D-05 DE=-1.11D-06 OVMax= 6.46D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.90D-07 CP: 1.00D+00 1.10D+00 8.17D-01 E= -1403.72269237368 Delta-E= -0.000000126256 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72269237368 IErMin= 4 ErrMin= 5.55D-06 ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.792D-01 0.261D+00 0.816D+00 Coeff: 0.159D-02-0.792D-01 0.261D+00 0.816D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=2.71D-05 DE=-1.26D-07 OVMax= 3.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.11D+00 9.53D-01 9.19D-01 E= -1403.72269240007 Delta-E= -0.000000026394 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72269240007 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.504D-01 0.815D-01 0.336D+00 0.630D+00 Coeff: 0.290D-02-0.504D-01 0.815D-01 0.336D+00 0.630D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.68D-08 MaxDP=2.94D-06 DE=-2.64D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.11D+00 9.66D-01 9.53D-01 9.38D-01 E= -1403.72269240172 Delta-E= -0.000000001655 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72269240172 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.822D-02-0.593D-02 0.109D-01 0.233D+00 0.769D+00 Coeff: 0.903D-03-0.822D-02-0.593D-02 0.109D-01 0.233D+00 0.769D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=1.38D-06 DE=-1.65D-09 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.11D+00 9.71D-01 9.63D-01 1.01D+00 CP: 9.89D-01 E= -1403.72269240191 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72269240191 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-05 0.316D-02-0.131D-01-0.393D-01 0.152D-01 0.330D+00 Coeff-Com: 0.704D+00 Coeff: 0.842D-05 0.316D-02-0.131D-01-0.393D-01 0.152D-01 0.330D+00 Coeff: 0.704D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=6.74D-07 DE=-1.84D-10 OVMax= 1.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 1.11D+00 9.71D-01 9.66D-01 1.05D+00 CP: 1.09D+00 8.77D-01 E= -1403.72269240192 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72269240192 IErMin= 8 ErrMin= 6.29D-08 ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-04 0.226D-02-0.506D-02-0.182D-01-0.176D-01 0.627D-01 Coeff-Com: 0.301D+00 0.675D+00 Coeff: -0.906D-04 0.226D-02-0.506D-02-0.182D-01-0.176D-01 0.627D-01 Coeff: 0.301D+00 0.675D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.68D-07 DE=-1.46D-11 OVMax= 4.54D-07 Error on total polarization charges = 0.00975 SCF Done: E(RM062X) = -1403.72269240 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398795538143D+03 PE=-6.850726709425D+03 EE= 2.273357515560D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 05:40:33 2018, MaxMem= 3087007744 cpu: 9344.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:40:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57257242D+02 Leave Link 801 at Thu Mar 1 05:40:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:40:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:40:34 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:40:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:40:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87843. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Thu Mar 1 05:40:54 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:40:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:44:42 2018, MaxMem= 3087007744 cpu: 2733.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16568591D+00-3.20988126D-01 2.03516714D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000184102 -0.000056081 0.000011097 2 6 -0.000006531 0.000001849 0.000012881 3 6 0.000057652 0.000050316 -0.000033304 4 6 0.000011515 -0.000064315 0.000065780 5 6 0.000121023 0.000016242 -0.000034946 6 6 0.000079758 -0.000089422 0.000067803 7 6 0.000135751 -0.000057527 0.000020999 8 8 -0.000335936 -0.000220049 -0.000077559 9 14 -0.000313090 0.000083610 -0.000198720 10 1 -0.000007772 -0.000018209 -0.000002190 11 6 0.000070545 -0.000070815 0.000075533 12 6 -0.000119364 0.000116580 0.000041599 13 6 -0.000059292 0.000009542 -0.000053747 14 6 0.000046093 -0.000011941 -0.000016612 15 6 -0.000028963 0.000015043 -0.000065751 16 6 0.000176374 -0.000056471 -0.000006325 17 6 0.000099752 -0.000030197 -0.000052645 18 6 0.000211831 -0.000051207 -0.000009128 19 1 0.000002702 -0.000001272 0.000000291 20 1 -0.000010148 -0.000000813 -0.000001966 21 1 0.000022624 -0.000002323 -0.000004246 22 1 0.000009480 -0.000002464 -0.000005274 23 1 0.000025687 -0.000009075 -0.000013573 24 1 -0.000008741 0.000029325 -0.000043922 25 1 -0.000002588 0.000038883 0.000023178 26 6 0.000188134 -0.000069956 0.000203938 27 6 -0.000020588 0.000141407 0.000135837 28 1 0.000015252 -0.000004248 -0.000003951 29 1 0.000001891 0.000007092 -0.000006349 30 1 -0.000002131 -0.000009232 0.000008682 31 1 0.000022827 0.000001199 0.000033106 32 1 0.000017170 -0.000016975 0.000003673 33 1 0.000023831 -0.000048067 0.000164037 34 1 0.000001073 0.000007547 -0.000009379 35 1 0.000025456 -0.000010164 0.000010489 36 1 0.000012126 0.000005312 -0.000005836 37 1 0.000008857 -0.000011542 0.000007355 38 1 0.000120269 -0.000000323 -0.000050494 39 8 -0.000383401 0.000373170 -0.000183042 40 1 -0.000034011 0.000025640 -0.000014539 41 1 0.000008985 -0.000010071 0.000007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383401 RMS 0.000093619 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:44:42 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 300 Point Number: 92 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.003150 -0.088634 -1.237362 2 6 1.924070 -0.343268 0.576689 3 6 2.981398 -0.813849 1.355667 4 6 0.711364 -0.055628 1.201974 5 6 2.827535 -0.989843 2.723161 6 6 0.551080 -0.241581 2.568575 7 6 1.611279 -0.706235 3.332425 8 8 -1.129526 -0.082858 -1.989635 9 14 -2.566284 0.614575 -1.636811 10 1 -0.284382 0.384365 -1.919686 11 6 1.899138 -1.836075 -1.895551 12 6 3.822192 0.036929 -1.618842 13 6 -2.794415 1.053140 0.155785 14 6 -3.371177 0.153766 1.056717 15 6 -2.377314 2.296559 0.637068 16 6 -3.528458 0.488080 2.394801 17 6 -2.523308 2.632879 1.976354 18 6 -3.103138 1.727894 2.855410 19 1 -3.712208 -0.811791 0.701615 20 1 -1.936141 3.019164 -0.042627 21 1 -3.985544 -0.215945 3.078917 22 1 -2.193371 3.600693 2.332192 23 1 -3.227168 1.990263 3.898773 24 1 3.926267 0.739277 -2.447648 25 1 4.375083 0.454558 -0.777582 26 6 3.130746 -2.005180 -2.787136 27 6 4.296902 -1.356221 -2.044656 28 1 1.494529 -0.844659 4.399765 29 1 3.935706 -1.045085 0.897573 30 1 -0.121463 0.318894 0.617793 31 1 3.319709 -3.055800 -3.012899 32 1 2.974178 -1.489375 -3.738893 33 1 4.536367 -1.957990 -1.164297 34 1 1.927459 -2.538567 -1.060697 35 1 0.960972 -1.982052 -2.429094 36 1 3.658783 -1.351199 3.315579 37 1 -0.401447 -0.012779 3.030167 38 1 5.197210 -1.302389 -2.658587 39 8 -3.701215 -0.512792 -1.986605 40 1 -3.508458 -1.120009 -2.704671 41 1 -2.723093 1.844885 -2.442039 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11634 NET REACTION COORDINATE UP TO THIS POINT = 10.69442 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. Point Number 93 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:44:43 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001755 -0.089077 -1.237308 2 6 0 1.924053 -0.343317 0.576899 3 6 0 2.982443 -0.812918 1.355056 4 6 0 0.711539 -0.056923 1.203114 5 6 0 2.829772 -0.989456 2.722581 6 6 0 0.552523 -0.243282 2.569826 7 6 0 1.613683 -0.707177 3.332778 8 8 0 -1.133711 -0.085858 -1.990789 9 14 0 -2.568638 0.615453 -1.638178 10 1 0 -0.287586 0.379611 -1.920208 11 6 0 1.900755 -1.837226 -1.894420 12 6 0 3.820544 0.039345 -1.618947 13 6 0 -2.795372 1.053418 0.154713 14 6 0 -3.370271 0.153463 1.056263 15 6 0 -2.377793 2.296735 0.635792 16 6 0 -3.525210 0.487117 2.394752 17 6 0 -2.521448 2.632408 1.975492 18 6 0 -3.099346 1.726838 2.855165 19 1 0 -3.711618 -0.812080 0.701408 20 1 0 -1.938005 3.019721 -0.044361 21 1 0 -3.980866 -0.217338 3.079353 22 1 0 -2.191154 3.600155 2.331174 23 1 0 -3.221538 1.988677 3.898846 24 1 0 3.923303 0.739355 -2.450123 25 1 0 4.372227 0.460897 -0.778660 26 6 0 3.134235 -2.006457 -2.783437 27 6 0 4.298195 -1.354350 -2.040322 28 1 0 1.497816 -0.845960 4.400149 29 1 0 3.936682 -1.042989 0.896280 30 1 0 -0.122127 0.316854 0.619611 31 1 0 3.325001 -3.057279 -3.006530 32 1 0 2.978677 -1.492995 -3.736597 33 1 0 4.536213 -1.953511 -1.157148 34 1 0 1.927894 -2.538870 -1.058957 35 1 0 0.963833 -1.984615 -2.429662 36 1 0 3.661810 -1.350114 3.314299 37 1 0 -0.399836 -0.015451 3.032218 38 1 0 5.200280 -1.301449 -2.652483 39 8 0 -3.706802 -0.508109 -1.989220 40 1 0 -3.516017 -1.114983 -2.708115 41 1 0 -2.721639 1.846797 -2.442435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833582 0.000000 3 C 2.864620 1.395079 0.000000 4 C 2.760679 1.394402 2.398254 0.000000 5 C 4.144517 2.416977 1.387299 2.768630 0.000000 6 C 4.076558 2.421334 2.775728 1.388495 2.401245 7 C 4.627995 2.797069 2.407503 2.402533 1.389567 8 O 3.224730 4.001153 5.354066 3.688739 6.224271 9 Si 4.641718 5.100008 6.466390 4.391422 7.122836 10 H 2.434564 3.413139 4.779391 3.308165 5.757409 11 C 1.870299 2.887858 3.574681 3.765425 4.785236 12 C 1.862830 2.926576 3.205223 4.199905 4.570440 13 C 5.124006 4.939846 6.189279 3.824973 6.512260 14 C 5.846192 5.339143 6.432741 4.089866 6.520998 15 C 5.327387 5.047695 6.238543 3.924988 6.501729 16 C 6.638615 5.804195 6.717188 4.434639 6.532499 17 C 6.179638 5.529329 6.522885 4.275660 6.504737 18 C 6.787276 5.891568 6.759353 4.520390 6.523058 19 H 6.076511 5.656503 6.725899 4.515118 6.848824 20 H 5.158436 5.158632 6.392050 4.247589 6.816243 21 H 7.378466 6.414531 7.198304 5.056151 6.863544 22 H 6.627593 5.963504 6.869799 4.803370 6.813768 23 H 7.614455 6.553673 7.266993 5.188501 6.846257 24 H 2.418588 3.785768 4.215940 4.929059 5.562505 25 H 2.476282 2.911676 2.847253 4.194783 4.091623 26 C 2.710972 3.939852 4.309838 5.055960 5.607426 27 C 2.742150 3.675403 3.681432 5.006725 4.997465 28 H 5.710320 3.879635 3.387891 3.385535 2.146843 29 H 3.034154 2.154582 1.083503 3.386447 2.136233 30 H 2.850229 2.150466 3.384616 1.084059 3.852615 31 H 3.700182 4.708419 4.917106 5.792531 6.110962 32 H 3.028499 4.586964 5.136871 5.621651 6.480487 33 H 3.147383 3.524632 3.166437 4.878116 4.346682 34 H 2.457387 2.737973 3.149356 3.571631 4.184985 35 H 2.468208 3.557428 4.446544 4.120280 5.569352 36 H 5.006309 3.395114 2.142137 3.851435 1.082816 37 H 4.899175 3.396550 3.858581 2.140677 3.387467 38 H 3.701774 4.698999 4.606281 6.046757 5.882853 39 O 5.773091 6.190206 7.484858 5.469579 8.072148 40 H 5.801859 6.401652 7.670110 5.855718 8.353279 41 H 5.245034 5.957804 7.350617 5.357320 8.095671 6 7 8 9 10 6 C 0.000000 7 C 1.386851 0.000000 8 O 4.864912 6.022837 0.000000 9 Si 5.309084 6.629597 1.635600 0.000000 10 H 4.610226 5.691203 0.968282 2.310489 0.000000 11 C 4.928273 5.355653 3.504934 5.104583 3.115103 12 C 5.320306 5.472395 4.969766 6.415132 4.133191 13 C 4.326961 5.713103 2.943170 1.859484 3.323899 14 C 4.223339 5.546442 3.787348 2.848871 4.291092 15 C 4.333466 5.677068 3.758114 2.834444 3.818046 16 C 4.146328 5.358587 5.027976 4.146809 5.395614 17 C 4.251131 5.485832 5.004615 4.138713 5.024113 18 C 4.159199 5.325898 5.534696 4.659073 5.703088 19 H 4.690140 5.940870 3.797490 2.969498 4.474036 20 H 4.866610 6.157055 3.752345 2.952703 3.634951 21 H 4.562006 5.621667 5.816349 4.994299 6.244379 22 H 4.728290 5.833790 5.777910 4.980633 5.663014 23 H 4.581645 5.564838 6.584111 5.742008 6.712567 24 H 6.125979 6.392866 5.144448 6.543692 4.259320 25 H 5.128193 5.087031 5.664234 6.995590 4.798292 26 C 6.199310 6.434928 4.746825 6.380344 4.259970 27 C 6.043012 6.041162 5.578272 7.155085 4.904124 28 H 2.146366 1.082574 6.953185 7.425172 6.681063 29 H 3.859122 3.383137 5.912711 7.175870 5.272651 30 H 2.138280 3.379786 2.828368 3.342482 2.545977 31 H 6.833809 6.974124 5.453547 7.077876 5.103243 32 H 6.871606 7.242705 4.683974 6.294571 4.180239 33 H 5.717080 5.500361 6.027530 7.570329 5.412463 34 H 4.508818 4.768770 4.032246 5.523048 3.763992 35 H 5.310018 5.938002 2.863142 4.457035 2.723079 36 H 3.383340 2.146750 7.262184 8.198108 6.781574 37 H 1.082914 2.150135 5.076823 5.187904 4.969427 38 H 7.070634 7.002870 6.483436 8.065942 5.786092 39 O 6.244748 7.528004 2.607508 1.637388 3.533249 40 H 6.720829 7.935522 2.692405 2.244260 3.643814 41 H 6.341240 7.659692 2.541782 1.478664 2.889631 11 12 13 14 15 11 C 0.000000 12 C 2.698702 0.000000 13 C 5.882889 6.924200 0.000000 14 C 6.360274 7.673173 1.397577 0.000000 15 C 6.465105 6.971301 1.397013 2.399046 0.000000 16 C 7.296620 8.382743 2.423042 1.388122 2.772223 17 C 7.383070 7.737236 2.425588 2.776805 1.388563 18 C 7.762868 8.411313 2.799702 2.405194 2.402298 19 H 6.268013 7.927322 2.149062 1.083842 3.383508 20 H 6.461326 6.672544 2.154311 3.387948 1.085693 21 H 7.871208 9.110537 3.402019 2.145509 3.855048 22 H 8.010273 8.026415 3.404105 3.859456 2.146639 23 H 8.627708 9.156246 3.882635 3.386799 3.384423 24 H 3.322389 1.091525 7.212794 8.113830 7.186941 25 H 3.554499 1.090020 7.252361 7.962898 7.136789 26 C 1.529857 2.452012 7.290802 7.856026 7.784025 27 C 2.449933 1.532349 7.806037 8.406409 8.066030 28 H 6.384870 6.512169 6.329520 5.989883 6.250381 29 H 3.544548 2.740676 7.089809 7.405988 7.148022 30 H 3.879751 4.542335 2.811564 3.281433 3.001370 31 H 2.180320 3.429290 8.021861 8.464149 8.628664 32 H 2.161950 2.746133 7.413916 8.123514 7.884898 33 H 2.739111 2.167237 8.032107 8.476498 8.311601 34 H 1.091347 3.246984 6.056961 6.308199 6.692847 35 H 1.089050 3.593670 5.480900 5.958818 6.236461 36 H 5.519904 5.127641 7.579917 7.537217 7.546570 37 H 5.734400 6.280760 3.893726 3.571612 3.873161 38 H 3.427620 2.183941 8.795237 9.451239 9.010376 39 O 5.763700 7.556305 2.804554 3.134629 4.064985 40 H 5.524958 7.506257 3.662934 3.975014 4.910916 41 H 5.936234 6.837044 2.716628 3.940684 3.129882 16 17 18 19 20 16 C 0.000000 17 C 2.405325 0.000000 18 C 1.389333 1.388469 0.000000 19 H 2.142446 3.860607 3.385210 0.000000 20 H 3.857794 2.137808 3.380460 4.287724 0.000000 21 H 1.082847 3.386659 2.146429 2.465935 4.940588 22 H 3.387441 1.082654 2.146788 4.943255 2.458486 23 H 2.146904 2.145648 1.082940 4.278788 4.273100 24 H 8.889138 8.043913 8.856568 8.404232 6.733698 25 H 8.511213 7.734570 8.404267 8.316227 6.848782 26 C 8.796577 8.726581 9.197220 7.774084 7.648047 27 C 9.179682 8.861633 9.390587 8.483410 7.874424 28 H 5.570414 5.842302 5.490006 6.389056 6.819240 29 H 7.763149 7.508707 7.811202 7.654267 7.204330 30 H 3.842016 3.599575 3.981154 3.763725 3.323215 31 H 9.416049 9.558977 9.925698 8.264607 8.567591 32 H 9.155044 8.938584 9.526858 8.057269 7.626990 33 H 9.141073 8.980794 9.377921 8.531343 8.239347 34 H 7.128889 7.466368 7.667449 6.155062 6.846351 35 H 7.038178 7.271139 7.629791 5.747894 6.257293 36 H 7.474908 7.475665 7.442559 7.841182 7.857098 37 H 3.229071 3.553739 3.217805 4.127371 4.587327 38 H 10.237565 9.824381 10.410980 9.534674 8.742421 39 O 4.499184 5.194887 5.369549 2.707748 4.399625 40 H 5.348463 6.080155 6.260962 3.428536 5.165413 41 H 5.088500 4.491697 5.312403 4.234789 2.782192 21 22 23 24 25 21 H 0.000000 22 H 4.282066 0.000000 23 H 2.472781 2.473085 0.000000 24 H 9.693618 8.272337 9.639448 0.000000 25 H 9.225965 7.912268 9.048671 1.752958 0.000000 26 C 9.391374 9.271090 10.050366 2.876319 3.411685 27 C 9.800342 9.261142 10.148691 2.166121 2.211876 28 H 5.670593 6.136538 5.528000 7.437905 6.065491 29 H 8.254397 7.821003 8.333458 3.791483 2.292771 30 H 4.607120 4.241507 4.811935 5.095810 4.709048 31 H 9.923654 10.160732 10.770471 3.883553 4.293909 32 H 9.824444 9.459660 10.433824 2.744215 3.809077 33 H 9.669688 9.395162 10.064126 3.049421 2.449390 34 H 7.578164 8.133092 8.461392 4.082126 3.879682 35 H 7.610687 7.988064 8.564718 4.022299 4.508158 36 H 7.729740 7.728447 7.672660 6.137004 4.531751 37 H 3.587025 4.095472 3.567853 7.022487 6.125544 38 H 10.877622 10.173291 11.165655 2.415885 2.702360 39 O 5.084298 6.151490 6.413948 7.745134 8.226490 40 H 5.875086 7.027249 7.305570 7.671285 8.272279 41 H 6.027972 5.113025 6.362537 6.736597 7.416994 26 27 28 29 30 26 C 0.000000 27 C 1.527176 0.000000 28 H 7.458454 7.041325 0.000000 29 H 3.887482 2.975109 4.273638 0.000000 30 H 5.251895 5.422861 4.274204 4.289482 0.000000 31 H 1.091049 2.186465 7.942759 4.434348 6.034597 32 H 1.093780 2.153531 8.295676 4.752245 5.645094 33 H 2.147827 1.093454 6.429781 2.324878 5.478281 34 H 2.170841 2.825684 5.731732 3.177396 3.895554 35 H 2.199153 3.415668 6.944638 4.559209 3.971667 36 H 6.155608 5.392306 2.473078 2.452895 4.935414 37 H 7.090530 7.042359 2.482351 4.942010 2.451168 38 H 2.186945 1.091465 7.978429 3.775871 6.453954 39 O 7.048093 8.049765 8.247801 8.187494 4.509596 40 H 6.710160 7.846347 8.702776 8.278864 4.964112 41 H 7.018198 7.725743 8.477954 7.989438 4.298175 31 32 33 34 35 31 H 0.000000 32 H 1.760660 0.000000 33 H 2.470941 3.048204 0.000000 34 H 2.452283 3.060679 2.674998 0.000000 35 H 2.656783 2.451401 3.792381 1.765062 0.000000 36 H 6.555969 7.085352 4.595923 4.852317 6.377677 37 H 7.719690 7.708071 6.758066 5.340758 5.964004 38 H 2.593253 2.479418 1.761305 3.844352 4.296958 39 O 7.548473 6.979897 8.410043 6.061286 4.918221 40 H 7.117661 6.586481 8.243000 5.863732 4.571964 41 H 7.805768 6.732211 8.292811 6.539590 5.316257 36 37 38 39 40 36 H 0.000000 37 H 4.284609 0.000000 38 H 6.162121 8.082755 0.000000 39 O 9.117715 6.032709 8.966907 0.000000 40 H 9.372618 6.623517 8.718469 0.959951 0.000000 41 H 9.171077 6.231417 8.527155 2.592592 3.077948 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3826874 0.1859843 0.1390383 Leave Link 202 at Thu Mar 1 05:44:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.7374352878 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027484828 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.7346868050 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 391.458 Ang**2 GePol: Cavity volume = 492.002 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145556205 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.7201311845 Hartrees. Leave Link 301 at Thu Mar 1 05:44:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87842. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 05:44:46 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:44:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000124 0.000000 0.000082 Rot= 1.000000 0.000025 -0.000004 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18542835168 Leave Link 401 at Thu Mar 1 05:44:54 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 1943 1772. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 6.05D-14 for 1067 1003. E= -1403.72269636384 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72269636384 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=6.37D-04 OVMax= 7.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1403.72272267741 Delta-E= -0.000026313575 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72272267741 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.78D-04 DE=-2.63D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.09D+00 E= -1403.72272384276 Delta-E= -0.000001165346 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72272384276 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.433D+00 0.624D+00 Coeff: -0.570D-01 0.433D+00 0.624D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=6.98D-05 DE=-1.17D-06 OVMax= 9.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.40D-07 CP: 1.00D+00 1.10D+00 7.95D-01 E= -1403.72272400369 Delta-E= -0.000000160930 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72272400369 IErMin= 4 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.802D-01 0.244D+00 0.834D+00 Coeff: 0.186D-02-0.802D-01 0.244D+00 0.834D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=2.32D-05 DE=-1.61D-07 OVMax= 3.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.10D+00 9.30D-01 9.42D-01 E= -1403.72272403254 Delta-E= -0.000000028851 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72272403254 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.506D-01 0.803D-01 0.347D+00 0.620D+00 Coeff: 0.290D-02-0.506D-01 0.803D-01 0.347D+00 0.620D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=2.50D-06 DE=-2.89D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.93D-08 CP: 1.00D+00 1.10D+00 9.43D-01 9.75D-01 9.34D-01 E= -1403.72272403427 Delta-E= -0.000000001734 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72272403427 IErMin= 6 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-03-0.922D-02-0.414D-02 0.137D-01 0.263D+00 0.736D+00 Coeff: 0.974D-03-0.922D-02-0.414D-02 0.137D-01 0.263D+00 0.736D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=1.51D-06 DE=-1.73D-09 OVMax= 4.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.10D+00 9.48D-01 9.86D-01 1.02D+00 CP: 9.56D-01 E= -1403.72272403452 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72272403452 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-05 0.309D-02-0.113D-01-0.385D-01 0.149D-01 0.264D+00 Coeff-Com: 0.767D+00 Coeff: -0.990D-05 0.309D-02-0.113D-01-0.385D-01 0.149D-01 0.264D+00 Coeff: 0.767D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=8.39D-07 DE=-2.51D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.39D-09 CP: 1.00D+00 1.10D+00 9.48D-01 9.90D-01 1.06D+00 CP: 1.05D+00 9.06D-01 E= -1403.72272403454 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72272403454 IErMin= 8 ErrMin= 5.25D-08 ErrMax= 5.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.234D-02-0.495D-02-0.197D-01-0.172D-01 0.549D-01 Coeff-Com: 0.351D+00 0.634D+00 Coeff: -0.944D-04 0.234D-02-0.495D-02-0.197D-01-0.172D-01 0.549D-01 Coeff: 0.351D+00 0.634D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=1.90D-07 DE=-1.96D-11 OVMax= 4.68D-07 Error on total polarization charges = 0.00975 SCF Done: E(RM062X) = -1403.72272403 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398794050555D+03 PE=-6.850462854446D+03 EE= 2.273225948672D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.13 (included in total energy above) Leave Link 502 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 9407.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57481773D+02 Leave Link 801 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:58:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:58:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87842. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Thu Mar 1 05:58:24 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:58:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:02:13 2018, MaxMem= 3087007744 cpu: 2745.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16847809D+00-3.21515413D-01 2.04167297D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000205399 -0.000065880 0.000005091 2 6 -0.000000798 -0.000002607 0.000008640 3 6 0.000058336 0.000054265 -0.000031674 4 6 0.000010466 -0.000072146 0.000057596 5 6 0.000116842 0.000028524 -0.000027180 6 6 0.000072985 -0.000090090 0.000064934 7 6 0.000130507 -0.000046146 0.000017945 8 8 -0.000256217 -0.000205430 -0.000082396 9 14 -0.000275662 0.000112548 -0.000162351 10 1 -0.000046897 -0.000032709 -0.000005446 11 6 0.000095259 -0.000039614 0.000049159 12 6 -0.000030049 0.000123273 -0.000011456 13 6 -0.000048102 0.000015317 -0.000059693 14 6 0.000049576 -0.000016636 -0.000027274 15 6 -0.000025439 0.000008563 -0.000068739 16 6 0.000174910 -0.000049735 -0.000003694 17 6 0.000099653 -0.000023249 -0.000046631 18 6 0.000200724 -0.000057797 -0.000016683 19 1 0.000001854 -0.000001977 -0.000001753 20 1 -0.000007501 0.000004865 -0.000010572 21 1 0.000019299 -0.000008714 0.000005564 22 1 0.000009910 -0.000001433 -0.000004022 23 1 0.000025027 -0.000005515 0.000008917 24 1 -0.000011661 -0.000037521 0.000044192 25 1 -0.000038066 -0.000005638 -0.000053045 26 6 0.000199821 -0.000071188 0.000218071 27 6 0.000176285 0.000079794 0.000321399 28 1 0.000013772 -0.000008173 0.000008577 29 1 0.000002549 0.000013195 -0.000002110 30 1 -0.000003877 -0.000007017 0.000006047 31 1 0.000026813 -0.000024438 0.000024213 32 1 0.000021426 -0.000006805 -0.000000270 33 1 -0.000018696 0.000096253 -0.000150825 34 1 0.000000889 -0.000023803 0.000043878 35 1 -0.000003036 -0.000009066 -0.000016681 36 1 0.000015649 0.000002873 -0.000002926 37 1 0.000006404 -0.000011363 0.000008452 38 1 -0.000120283 0.000024301 0.000102030 39 8 -0.000407891 0.000314769 -0.000200760 40 1 -0.000037359 0.000030184 -0.000004128 41 1 0.000007979 0.000015962 -0.000004398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407891 RMS 0.000094445 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:02:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 300 Point Number: 93 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.001755 -0.089077 -1.237308 2 6 1.924053 -0.343317 0.576899 3 6 2.982443 -0.812918 1.355056 4 6 0.711539 -0.056923 1.203114 5 6 2.829772 -0.989456 2.722581 6 6 0.552523 -0.243282 2.569826 7 6 1.613683 -0.707177 3.332778 8 8 -1.133711 -0.085858 -1.990789 9 14 -2.568638 0.615453 -1.638178 10 1 -0.287586 0.379611 -1.920208 11 6 1.900755 -1.837226 -1.894420 12 6 3.820544 0.039345 -1.618947 13 6 -2.795372 1.053418 0.154713 14 6 -3.370271 0.153463 1.056263 15 6 -2.377793 2.296735 0.635792 16 6 -3.525210 0.487117 2.394752 17 6 -2.521448 2.632408 1.975492 18 6 -3.099346 1.726838 2.855165 19 1 -3.711618 -0.812080 0.701408 20 1 -1.938005 3.019721 -0.044361 21 1 -3.980866 -0.217338 3.079353 22 1 -2.191154 3.600155 2.331174 23 1 -3.221538 1.988677 3.898846 24 1 3.923303 0.739355 -2.450123 25 1 4.372227 0.460897 -0.778660 26 6 3.134235 -2.006457 -2.783437 27 6 4.298195 -1.354350 -2.040322 28 1 1.497816 -0.845960 4.400149 29 1 3.936682 -1.042989 0.896280 30 1 -0.122127 0.316854 0.619611 31 1 3.325001 -3.057279 -3.006530 32 1 2.978677 -1.492995 -3.736597 33 1 4.536213 -1.953511 -1.157148 34 1 1.927894 -2.538870 -1.058957 35 1 0.963833 -1.984615 -2.429662 36 1 3.661810 -1.350114 3.314299 37 1 -0.399836 -0.015451 3.032218 38 1 5.200280 -1.301449 -2.652483 39 8 -3.706802 -0.508109 -1.989220 40 1 -3.516017 -1.114983 -2.708115 41 1 -2.721639 1.846797 -2.442435 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11628 NET REACTION COORDINATE UP TO THIS POINT = 10.81070 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. Point Number 94 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:02:14 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.000283 -0.089621 -1.237203 2 6 0 1.923949 -0.343372 0.577152 3 6 0 2.983469 -0.811808 1.354516 4 6 0 0.711620 -0.058303 1.204290 5 6 0 2.832016 -0.988871 2.722086 6 6 0 0.553895 -0.245020 2.571132 7 6 0 1.616055 -0.708045 3.333214 8 8 0 -1.137795 -0.089011 -1.991979 9 14 0 -2.570920 0.616358 -1.639573 10 1 0 -0.291010 0.375104 -1.921182 11 6 0 1.902348 -1.838512 -1.893083 12 6 0 3.818991 0.041308 -1.618288 13 6 0 -2.796294 1.053716 0.153591 14 6 0 -3.369313 0.153161 1.055771 15 6 0 -2.378284 2.296953 0.634444 16 6 0 -3.521857 0.486134 2.394712 17 6 0 -2.519559 2.631963 1.974596 18 6 0 -3.095446 1.725765 2.854936 19 1 0 -3.710987 -0.812361 0.701142 20 1 0 -1.939988 3.020355 -0.046247 21 1 0 -3.975934 -0.218814 3.079885 22 1 0 -2.188881 3.599638 2.330124 23 1 0 -3.215576 1.986996 3.899049 24 1 0 3.921044 0.739934 -2.450410 25 1 0 4.369357 0.465240 -0.778589 26 6 0 3.137621 -2.007915 -2.779668 27 6 0 4.299592 -1.351890 -2.036903 28 1 0 1.501072 -0.847311 4.400640 29 1 0 3.937691 -1.040564 0.895105 30 1 0 -0.122905 0.314675 0.621446 31 1 0 3.330534 -3.059085 -2.999769 32 1 0 2.982586 -1.497207 -3.734448 33 1 0 4.539182 -1.949247 -1.153771 34 1 0 1.928107 -2.539198 -1.056642 35 1 0 0.966664 -1.987291 -2.430260 36 1 0 3.664888 -1.348798 3.313088 37 1 0 -0.398319 -0.018244 3.034334 38 1 0 5.201078 -1.297386 -2.648914 39 8 0 -3.712609 -0.503344 -1.991943 40 1 0 -3.524034 -1.109784 -2.711779 41 1 0 -2.719799 1.849006 -2.442792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833604 0.000000 3 C 2.864475 1.395102 0.000000 4 C 2.760892 1.394385 2.398257 0.000000 5 C 4.144442 2.417022 1.387277 2.768707 0.000000 6 C 4.076715 2.421297 2.775650 1.388524 2.401236 7 C 4.628045 2.797081 2.407454 2.402600 1.389569 8 O 3.227572 4.004924 5.357825 3.692887 6.228286 9 Si 4.642866 5.102823 6.469580 4.395201 7.126888 10 H 2.435943 3.415249 4.781335 3.310843 5.759657 11 C 1.870398 2.887554 3.573491 3.765726 4.783926 12 C 1.862812 2.925597 3.203665 4.199122 4.568833 13 C 5.123347 4.940846 6.190967 3.827012 6.515151 14 C 5.843736 5.338001 6.432594 4.089106 6.522064 15 C 5.326411 5.048149 6.239495 3.926763 6.504007 16 C 6.634481 5.800725 6.714606 4.431235 6.531042 17 C 6.176702 5.527226 6.521302 4.274508 6.504500 18 C 6.782897 5.887611 6.756016 4.516779 6.520867 19 H 6.074384 5.655778 6.726265 4.514555 6.850273 20 H 5.159076 5.160745 6.394375 4.251235 6.819792 21 H 7.373542 6.409978 7.194570 5.051414 6.860699 22 H 6.624617 5.961176 6.867742 4.802181 6.813035 23 H 7.609114 6.548308 7.261963 5.183420 6.842104 24 H 2.418544 3.785244 4.214785 4.928937 5.561426 25 H 2.476027 2.910654 2.846344 4.193441 4.090548 26 C 2.711565 3.938521 4.306497 5.055530 5.603672 27 C 2.742200 3.673427 3.677715 5.005221 4.993350 28 H 5.710392 3.879670 3.387865 3.385620 2.146857 29 H 3.033905 2.154605 1.083479 3.386438 2.136130 30 H 2.850607 2.150488 3.384659 1.084090 3.852723 31 H 3.700529 4.706160 4.912281 5.791158 6.105238 32 H 3.030256 4.587150 5.134913 5.623066 6.478264 33 H 3.148202 3.523403 3.163149 4.877125 4.342695 34 H 2.457283 2.736960 3.148229 3.570223 4.183222 35 H 2.468381 3.558566 4.446773 4.122620 5.569833 36 H 5.006155 3.395158 2.142124 3.851519 1.082825 37 H 4.899430 3.396525 3.858500 2.140708 3.387429 38 H 3.700907 4.696511 4.602285 6.044646 5.878374 39 O 5.777364 6.196502 7.492090 5.476109 8.080218 40 H 5.808028 6.409757 7.679267 5.863614 8.363066 41 H 5.243176 5.957431 7.350289 5.358514 8.096428 6 7 8 9 10 6 C 0.000000 7 C 1.386847 0.000000 8 O 4.869101 6.026987 0.000000 9 Si 5.313800 6.634260 1.635721 0.000000 10 H 4.612950 5.693750 0.968226 2.309870 0.000000 11 C 4.928160 5.354820 3.508989 5.108892 3.116361 12 C 5.319218 5.470999 4.972561 6.415769 4.134643 13 C 4.330703 5.716872 2.942774 1.859439 3.322898 14 C 4.224504 5.548182 3.785116 2.849011 4.288061 15 C 4.337057 5.680503 3.758955 2.834195 3.818565 16 C 4.144570 5.357703 5.025694 4.146890 5.392369 17 C 4.251941 5.486784 5.004667 4.138540 5.023637 18 C 4.157190 5.324512 5.533390 4.659026 5.700917 19 H 4.691263 5.942731 3.794397 2.969838 4.470224 20 H 4.871632 6.161750 3.754670 2.952281 3.637562 21 H 4.558384 5.619063 5.813406 4.994483 6.240359 22 H 4.728880 5.834369 5.778537 4.980402 5.663315 23 H 4.577572 5.561301 6.582643 5.742000 6.710169 24 H 6.125660 6.392177 5.146762 6.543571 4.260819 25 H 5.126681 5.085686 5.666413 6.995111 4.799236 26 C 6.197943 6.432119 4.752034 6.385457 4.262779 27 C 6.040645 6.037720 5.582298 7.157919 4.906070 28 H 2.146392 1.082596 6.957314 7.430183 6.683658 29 H 3.859020 3.383037 5.916186 7.178578 5.274229 30 H 2.138362 3.379885 2.832483 3.346042 2.548896 31 H 6.831078 6.969470 5.459207 7.084219 5.106132 32 H 6.872180 7.241688 4.690070 6.300562 4.184485 33 H 5.715050 5.497116 6.032507 7.574422 5.415005 34 H 4.506934 4.766690 4.034604 5.526173 3.763651 35 H 5.312232 5.939344 2.867805 4.463034 2.724301 36 H 3.383357 2.146786 7.266125 8.202194 6.783697 37 H 1.082910 2.150083 5.080911 5.193103 4.972260 38 H 7.067720 6.998969 6.486374 8.067536 5.787041 39 O 6.252315 7.536171 2.607938 1.637483 3.533274 40 H 6.729523 7.945052 2.693367 2.244465 3.644501 41 H 6.343615 7.661618 2.542023 1.478766 2.888508 11 12 13 14 15 11 C 0.000000 12 C 2.698659 0.000000 13 C 5.884819 6.922899 0.000000 14 C 6.360261 7.670387 1.397598 0.000000 15 C 6.466396 6.969143 1.396994 2.399063 0.000000 16 C 7.294598 8.377953 2.423058 1.388129 2.772249 17 C 7.382231 7.732886 2.425593 2.776829 1.388595 18 C 7.760522 8.405747 2.799715 2.405220 2.402325 19 H 6.268374 7.925218 2.149119 1.083851 3.383545 20 H 6.463972 6.671722 2.154267 3.387952 1.085704 21 H 7.868166 9.105018 3.402069 2.145551 3.855094 22 H 8.009189 8.021608 3.404110 3.859482 2.146670 23 H 8.624178 9.149418 3.882688 3.386859 3.384491 24 H 3.321767 1.091293 7.211236 8.110914 7.184857 25 H 3.554645 1.089824 7.249954 7.959227 7.133197 26 C 1.529912 2.452017 7.293075 7.856274 7.785452 27 C 2.450360 1.532062 7.806203 8.404875 8.064997 28 H 6.383921 6.510752 6.333931 5.992474 6.254601 29 H 3.543068 2.738919 7.091009 7.405613 7.148322 30 H 3.880814 4.541991 2.812842 3.279313 3.002721 31 H 2.180428 3.429215 8.024764 8.464862 8.630484 32 H 2.161951 2.746768 7.417514 8.125057 7.888080 33 H 2.740755 2.167201 8.033442 8.476231 8.311393 34 H 1.091447 3.248061 6.057530 6.306644 6.692767 35 H 1.089127 3.593088 5.484876 5.961095 6.239859 36 H 5.518205 5.125877 7.582966 7.538657 7.548945 37 H 5.734621 6.279820 3.898469 3.573639 3.878127 38 H 3.427203 2.182763 8.794298 9.448830 9.008132 39 O 5.772364 7.560507 2.804886 3.136466 4.064480 40 H 5.535967 7.512706 3.663425 3.976607 4.910785 41 H 5.938368 6.833985 2.716532 3.941790 3.128366 16 17 18 19 20 16 C 0.000000 17 C 2.405344 0.000000 18 C 1.389358 1.388467 0.000000 19 H 2.142438 3.860641 3.385233 0.000000 20 H 3.857831 2.137886 3.380519 4.287742 0.000000 21 H 1.082866 3.386683 2.146450 2.465951 4.940647 22 H 3.387462 1.082656 2.146786 4.943290 2.458588 23 H 2.146957 2.145680 1.082979 4.278836 4.273209 24 H 8.884616 8.040013 8.851537 8.401773 6.732905 25 H 8.505383 7.728640 8.397305 8.313473 6.846369 26 C 8.794495 8.725547 9.194578 7.774884 7.650961 27 C 9.175653 8.857992 9.385555 8.482768 7.874743 28 H 5.570605 5.844357 5.489800 6.391640 6.824553 29 H 7.760443 7.506585 7.807595 7.654539 7.205852 30 H 3.837544 3.597886 3.976890 3.761767 3.326906 31 H 9.414046 9.558028 9.922983 8.266046 8.570955 32 H 9.154672 8.939621 9.526280 8.058995 7.631705 33 H 9.138006 8.977749 9.373526 8.532203 8.240339 34 H 7.125068 7.463983 7.663318 6.153954 6.847750 35 H 7.038822 7.272827 7.630257 5.750353 6.261682 36 H 7.473934 7.475654 7.440764 7.843058 7.860615 37 H 3.228002 3.556163 3.216869 4.128943 4.593452 38 H 10.232727 9.819616 10.405005 9.533259 8.741372 39 O 4.500911 5.194896 5.370480 2.710757 4.398224 40 H 5.350067 6.080440 6.261976 3.430954 5.164524 41 H 5.089417 4.490705 5.312460 4.236703 2.779135 21 22 23 24 25 21 H 0.000000 22 H 4.282088 0.000000 23 H 2.472806 2.473104 0.000000 24 H 9.688427 8.268168 9.633386 0.000000 25 H 9.219525 7.905634 9.040313 1.752549 0.000000 26 C 9.388179 9.269642 10.046277 2.876255 3.411450 27 C 9.795392 9.256826 10.142062 2.165644 2.211375 28 H 5.668951 6.138253 5.525546 7.437237 6.064179 29 H 8.250697 7.818288 8.328206 3.789844 2.292385 30 H 4.601561 4.240144 4.806657 5.096143 4.707780 31 H 9.920373 10.159247 10.766066 3.883689 4.293444 32 H 9.822954 9.460494 10.432026 2.744860 3.809388 33 H 9.665683 9.391192 10.057895 3.048781 2.449357 34 H 7.573159 8.130503 8.455932 4.082535 3.881193 35 H 7.610420 7.989524 8.564242 4.020762 4.507909 36 H 7.727446 7.727863 7.668876 6.135660 4.530876 37 H 3.583522 4.097694 3.564499 7.022403 6.123959 38 H 10.871983 10.167751 11.158093 2.414242 2.701245 39 O 5.086624 6.151136 6.415031 7.747812 8.229737 40 H 5.877194 7.027238 7.306726 7.675869 8.277895 41 H 6.029405 5.111488 6.362687 6.732822 7.412187 26 27 28 29 30 26 C 0.000000 27 C 1.527169 0.000000 28 H 7.455341 7.037633 0.000000 29 H 3.883276 2.970617 4.273550 0.000000 30 H 5.252907 5.422429 4.274320 4.289522 0.000000 31 H 1.091154 2.186481 7.937564 4.428669 6.035039 32 H 1.093830 2.153435 8.294390 4.749053 5.648080 33 H 2.147407 1.092778 6.426184 2.320644 5.478302 34 H 2.171175 2.827464 5.729465 3.177050 3.894512 35 H 2.198992 3.415680 6.945958 4.558655 3.974811 36 H 6.150945 5.387510 2.473127 2.452769 4.935530 37 H 7.089731 7.040342 2.482304 4.941904 2.451268 38 H 2.186277 1.090966 7.974260 3.771230 6.452813 39 O 7.057613 8.057134 8.256265 8.194555 4.514968 40 H 6.722269 7.856411 8.712467 8.288048 4.970629 41 H 7.021303 7.725433 8.480474 7.988325 4.299720 31 32 33 34 35 31 H 0.000000 32 H 1.760762 0.000000 33 H 2.469875 3.047495 0.000000 34 H 2.452106 3.060771 2.678653 0.000000 35 H 2.657247 2.450517 3.793910 1.765163 0.000000 36 H 6.548973 7.082043 4.591051 4.850567 6.377627 37 H 7.717607 7.709362 6.756323 5.338872 5.966750 38 H 2.593380 2.477906 1.760252 3.845747 4.295817 39 O 7.559986 6.989258 8.419336 6.069363 4.928470 40 H 7.132167 6.597883 8.255152 5.874398 4.584282 41 H 7.810640 6.736669 8.293437 6.540702 5.320465 36 37 38 39 40 36 H 0.000000 37 H 4.284593 0.000000 38 H 6.156947 8.080146 0.000000 39 O 9.126096 6.040141 8.973067 0.000000 40 H 9.382791 6.631694 8.727355 0.959945 0.000000 41 H 9.171714 6.234966 8.525407 2.592776 3.077920 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3824761 0.1859821 0.1390074 Leave Link 202 at Thu Mar 1 06:02:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.6022925497 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027479395 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.5995446102 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3471 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 391.510 Ang**2 GePol: Cavity volume = 492.081 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145578501 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.5849867601 Hartrees. Leave Link 301 at Thu Mar 1 06:02:15 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 06:02:17 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:02:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000131 0.000008 0.000068 Rot= 1.000000 0.000021 -0.000006 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18555015093 Leave Link 401 at Thu Mar 1 06:02:25 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 1551 1059. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 7.65D-14 for 1066 1002. E= -1403.72272815881 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72272815881 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=6.60D-04 OVMax= 6.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1403.72275320750 Delta-E= -0.000025048691 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72275320750 IErMin= 2 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.02D-04 DE=-2.50D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.09D+00 E= -1403.72275435430 Delta-E= -0.000001146796 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72275435430 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.416D+00 0.639D+00 Coeff: -0.548D-01 0.416D+00 0.639D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=8.08D-05 DE=-1.15D-06 OVMax= 6.35D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 1.10D+00 8.33D-01 E= -1403.72275449680 Delta-E= -0.000000142500 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72275449680 IErMin= 4 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-03-0.749D-01 0.246D+00 0.828D+00 Coeff: 0.983D-03-0.749D-01 0.246D+00 0.828D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=2.84D-05 DE=-1.42D-07 OVMax= 3.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.10D+00 9.67D-01 9.24D-01 E= -1403.72275452282 Delta-E= -0.000000026022 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72275452282 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.522D-01 0.764D-01 0.356D+00 0.617D+00 Coeff: 0.296D-02-0.522D-01 0.764D-01 0.356D+00 0.617D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=3.38D-06 DE=-2.60D-08 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 1.10D+00 9.78D-01 9.67D-01 9.27D-01 E= -1403.72275452477 Delta-E= -0.000000001943 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72275452477 IErMin= 6 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-03-0.863D-02-0.577D-02 0.139D-01 0.208D+00 0.791D+00 Coeff: 0.930D-03-0.863D-02-0.577D-02 0.139D-01 0.208D+00 0.791D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=1.40D-06 DE=-1.94D-09 OVMax= 4.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.10D+00 9.84D-01 9.75D-01 9.98D-01 CP: 1.02D+00 E= -1403.72275452493 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72275452493 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04 0.291D-02-0.120D-01-0.386D-01 0.109D-01 0.343D+00 Coeff-Com: 0.694D+00 Coeff: 0.316D-04 0.291D-02-0.120D-01-0.386D-01 0.109D-01 0.343D+00 Coeff: 0.694D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=6.76D-07 DE=-1.69D-10 OVMax= 1.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.10D+00 9.84D-01 9.78D-01 1.03D+00 CP: 1.12D+00 8.67D-01 E= -1403.72275452493 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72275452493 IErMin= 8 ErrMin= 7.65D-08 ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-04 0.231D-02-0.473D-02-0.188D-01-0.184D-01 0.638D-01 Coeff-Com: 0.307D+00 0.669D+00 Coeff: -0.909D-04 0.231D-02-0.473D-02-0.188D-01-0.184D-01 0.638D-01 Coeff: 0.307D+00 0.669D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=2.22D-07 DE= 3.64D-12 OVMax= 5.01D-07 Error on total polarization charges = 0.00975 SCF Done: E(RM062X) = -1403.72275452 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398795230344D+03 PE=-6.850192845696D+03 EE= 2.273089874067D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 06:15:31 2018, MaxMem= 3087007744 cpu: 9358.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:15:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57455189D+02 Leave Link 801 at Thu Mar 1 06:15:31 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:15:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:15:31 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:15:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:15:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Thu Mar 1 06:15:51 2018, MaxMem= 3087007744 cpu: 235.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:15:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:19:40 2018, MaxMem= 3087007744 cpu: 2733.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17107354D+00-3.21463413D-01 2.04558807D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000188334 -0.000088113 0.000024114 2 6 -0.000014444 -0.000004618 0.000018616 3 6 0.000051670 0.000056830 -0.000022579 4 6 0.000000919 -0.000076372 0.000065297 5 6 0.000112806 0.000033459 -0.000022897 6 6 0.000066278 -0.000091964 0.000067665 7 6 0.000124816 -0.000044806 0.000027943 8 8 -0.000337349 -0.000204704 -0.000079890 9 14 -0.000281597 0.000081834 -0.000197929 10 1 0.000013491 -0.000009191 -0.000000252 11 6 0.000068711 -0.000092222 0.000081432 12 6 -0.000156619 0.000100121 0.000047065 13 6 -0.000049808 0.000009187 -0.000049337 14 6 0.000052606 -0.000011047 -0.000016232 15 6 -0.000023412 0.000017697 -0.000058926 16 6 0.000174607 -0.000058721 -0.000009710 17 6 0.000096327 -0.000030581 -0.000049331 18 6 0.000206654 -0.000049721 -0.000007565 19 1 0.000003439 -0.000001223 0.000000238 20 1 -0.000009346 -0.000001789 0.000000844 21 1 0.000021535 -0.000000665 -0.000006929 22 1 0.000008180 -0.000002284 -0.000004637 23 1 0.000022926 -0.000009285 -0.000018068 24 1 -0.000008449 0.000054736 -0.000077233 25 1 0.000013759 0.000055297 0.000056046 26 6 0.000176095 -0.000080417 0.000152065 27 6 -0.000068098 0.000151260 0.000051817 28 1 0.000013288 -0.000001446 -0.000005028 29 1 0.000001518 0.000005430 -0.000005749 30 1 -0.000002757 -0.000010861 0.000007864 31 1 0.000010332 0.000043500 0.000031004 32 1 0.000013974 -0.000028798 0.000034952 33 1 0.000034975 -0.000080187 0.000227320 34 1 0.000003807 0.000013856 -0.000022412 35 1 0.000028812 -0.000010405 0.000018638 36 1 0.000010019 0.000007827 -0.000004174 37 1 0.000007469 -0.000011324 0.000005907 38 1 0.000166208 -0.000003563 -0.000088273 39 8 -0.000344452 0.000360831 -0.000173997 40 1 -0.000029342 0.000028880 -0.000007598 41 1 0.000008786 -0.000016441 0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360831 RMS 0.000092465 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:19:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 300 Point Number: 94 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.000283 -0.089621 -1.237203 2 6 1.923949 -0.343372 0.577152 3 6 2.983469 -0.811808 1.354516 4 6 0.711620 -0.058303 1.204290 5 6 2.832016 -0.988871 2.722086 6 6 0.553895 -0.245020 2.571132 7 6 1.616055 -0.708045 3.333214 8 8 -1.137795 -0.089011 -1.991979 9 14 -2.570920 0.616358 -1.639573 10 1 -0.291010 0.375104 -1.921182 11 6 1.902348 -1.838512 -1.893083 12 6 3.818991 0.041308 -1.618288 13 6 -2.796294 1.053716 0.153591 14 6 -3.369313 0.153161 1.055771 15 6 -2.378284 2.296953 0.634444 16 6 -3.521857 0.486134 2.394712 17 6 -2.519559 2.631963 1.974596 18 6 -3.095446 1.725765 2.854936 19 1 -3.710987 -0.812361 0.701142 20 1 -1.939988 3.020355 -0.046247 21 1 -3.975934 -0.218814 3.079885 22 1 -2.188881 3.599638 2.330124 23 1 -3.215576 1.986996 3.899049 24 1 3.921044 0.739934 -2.450410 25 1 4.369357 0.465240 -0.778589 26 6 3.137621 -2.007915 -2.779668 27 6 4.299592 -1.351890 -2.036903 28 1 1.501072 -0.847311 4.400640 29 1 3.937691 -1.040564 0.895105 30 1 -0.122905 0.314675 0.621446 31 1 3.330534 -3.059085 -2.999769 32 1 2.982586 -1.497207 -3.734448 33 1 4.539182 -1.949247 -1.153771 34 1 1.928107 -2.539198 -1.056642 35 1 0.966664 -1.987291 -2.430260 36 1 3.664888 -1.348798 3.313088 37 1 -0.398319 -0.018244 3.034334 38 1 5.201078 -1.297386 -2.648914 39 8 -3.712609 -0.503344 -1.991943 40 1 -3.524034 -1.109784 -2.711779 41 1 -2.719799 1.849006 -2.442792 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11618 NET REACTION COORDINATE UP TO THIS POINT = 10.92688 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. Point Number 95 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:19:40 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998739 -0.090368 -1.237061 2 6 0 1.923823 -0.343563 0.577464 3 6 0 2.984472 -0.810719 1.354082 4 6 0 0.711609 -0.059910 1.205462 5 6 0 2.834218 -0.988140 2.721707 6 6 0 0.555157 -0.246871 2.572433 7 6 0 1.618363 -0.708788 3.333703 8 8 0 -1.141910 -0.091873 -1.993258 9 14 0 -2.573137 0.617314 -1.640961 10 1 0 -0.293937 0.370164 -1.921521 11 6 0 1.904116 -1.840000 -1.891785 12 6 0 3.817078 0.043875 -1.618654 13 6 0 -2.797095 1.054030 0.152516 14 6 0 -3.368231 0.152844 1.055264 15 6 0 -2.378670 2.297168 0.633212 16 6 0 -3.518469 0.485110 2.394603 17 6 0 -2.517650 2.631485 1.973769 18 6 0 -3.091579 1.724652 2.854674 19 1 0 -3.710172 -0.812665 0.700842 20 1 0 -1.941775 3.020988 -0.047894 21 1 0 -3.971095 -0.220309 3.080215 22 1 0 -2.186664 3.599098 2.329175 23 1 0 -3.209907 1.985318 3.899090 24 1 0 3.917401 0.740118 -2.453397 25 1 0 4.366283 0.472108 -0.780000 26 6 0 3.140989 -2.008961 -2.776206 27 6 0 4.300829 -1.349893 -2.032887 28 1 0 1.504283 -0.848252 4.401177 29 1 0 3.938660 -1.038213 0.894015 30 1 0 -0.123820 0.312065 0.623234 31 1 0 3.335682 -3.060008 -2.994314 32 1 0 2.986564 -1.500107 -3.731883 33 1 0 4.538910 -1.944582 -1.146626 34 1 0 1.929269 -2.539870 -1.054848 35 1 0 0.969550 -1.990471 -2.430290 36 1 0 3.667940 -1.347098 3.312083 37 1 0 -0.396947 -0.021201 3.036374 38 1 0 5.204255 -1.296371 -2.643157 39 8 0 -3.718007 -0.498586 -1.994528 40 1 0 -3.531421 -1.104578 -2.715253 41 1 0 -2.718327 1.850937 -2.443184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833636 0.000000 3 C 2.864367 1.395115 0.000000 4 C 2.761077 1.394383 2.398272 0.000000 5 C 4.144377 2.417039 1.387246 2.768769 0.000000 6 C 4.076845 2.421259 2.775586 1.388539 2.401225 7 C 4.628067 2.797061 2.407393 2.402635 1.389561 8 O 3.230405 4.008826 5.361759 3.697075 6.232478 9 Si 4.643921 5.105619 6.472757 4.398899 7.130908 10 H 2.436584 3.416547 4.782471 3.312719 5.761068 11 C 1.870516 2.887370 3.572429 3.766130 4.782788 12 C 1.862791 2.925313 3.203237 4.198850 4.568348 13 C 5.122558 4.941753 6.192542 3.828912 6.517891 14 C 5.841085 5.336717 6.432308 4.088143 6.522979 15 C 5.325408 5.048566 6.240346 3.928500 6.506095 16 C 6.630215 5.797175 6.711938 4.427715 6.529480 17 C 6.173790 5.525148 6.519672 4.273408 6.504121 18 C 6.778490 5.883660 6.752650 4.513181 6.518588 19 H 6.071972 5.654837 6.726440 4.513693 6.851549 20 H 5.159681 5.162764 6.396517 4.254795 6.823043 21 H 7.368492 6.405389 7.190829 5.046597 6.857870 22 H 6.621767 5.958957 6.865708 4.801151 6.812202 23 H 7.603849 6.543094 7.257081 5.178502 6.838065 24 H 2.418769 3.786137 4.215726 4.929949 5.562541 25 H 2.475994 2.910951 2.847693 4.193059 4.091638 26 C 2.711955 3.937277 4.303437 5.055133 5.600289 27 C 2.742145 3.671074 3.673563 5.003345 4.988785 28 H 5.710394 3.879627 3.387795 3.385619 2.146839 29 H 3.033675 2.154602 1.083462 3.386434 2.136061 30 H 2.850949 2.150532 3.384710 1.084110 3.852805 31 H 3.700556 4.704255 4.908279 5.790031 6.100573 32 H 3.031055 4.586663 5.132475 5.623785 6.475657 33 H 3.146229 3.517731 3.155229 4.871606 4.334139 34 H 2.457252 2.736464 3.147438 3.569580 4.182005 35 H 2.468485 3.559428 4.446707 4.124596 5.569984 36 H 5.006027 3.395168 2.142101 3.851571 1.082814 37 H 4.899627 3.396488 3.858425 2.140709 3.387391 38 H 3.702280 4.694835 4.597958 6.043556 5.873146 39 O 5.781141 6.202373 7.498923 5.482141 8.087904 40 H 5.813462 6.417228 7.687829 5.870829 8.372303 41 H 5.241575 5.957323 7.350208 5.359889 8.097358 6 7 8 9 10 6 C 0.000000 7 C 1.386833 0.000000 8 O 4.873356 6.031269 0.000000 9 Si 5.318433 6.638863 1.635686 0.000000 10 H 4.614901 5.695472 0.968340 2.309665 0.000000 11 C 4.928184 5.354159 3.513477 5.113424 3.117233 12 C 5.318823 5.470529 4.974969 6.415932 4.135050 13 C 4.334275 5.720468 2.942292 1.859419 3.321913 14 C 4.225464 5.549758 3.782840 2.849129 4.284829 15 C 4.340513 5.683723 3.759713 2.834006 3.819178 16 C 4.142686 5.356711 5.023372 4.146915 5.388854 17 C 4.252702 5.487572 5.004662 4.138386 5.023122 18 C 4.155147 5.323030 5.532036 4.658939 5.698551 19 H 4.692121 5.944412 3.791265 2.970140 4.466154 20 H 4.876442 6.166118 3.756877 2.951970 3.640428 21 H 4.554723 5.616485 5.810414 4.994538 6.235985 22 H 4.729507 5.834826 5.779118 4.980198 5.663642 23 H 4.573663 5.557883 6.581117 5.741871 6.707542 24 H 6.126810 6.393389 5.147870 6.542340 4.260883 25 H 5.126443 5.086073 5.668356 6.994132 4.799074 26 C 6.196727 6.429606 4.757253 6.390410 4.264907 27 C 6.037854 6.033815 5.586376 7.160651 4.907430 28 H 2.146347 1.082574 6.961556 7.435098 6.685405 29 H 3.858938 3.382954 5.919805 7.181251 5.275001 30 H 2.138409 3.379938 2.836496 3.349465 2.551097 31 H 6.828889 6.965717 5.464501 7.090021 5.107944 32 H 6.872171 7.240211 4.695768 6.306005 4.187721 33 H 5.708232 5.489092 6.034984 7.575546 5.414325 34 H 4.505907 4.765386 4.038001 5.530191 3.763252 35 H 5.314047 5.940310 2.872966 4.469252 2.725407 36 H 3.383341 2.146782 7.270275 8.206254 6.784988 37 H 1.082899 2.150036 5.084994 5.198170 4.974384 38 H 7.065263 6.994764 6.492072 8.071828 5.790355 39 O 6.259427 7.543943 2.608006 1.637367 3.533315 40 H 6.737611 7.954043 2.693809 2.244398 3.645021 41 H 6.346094 7.663647 2.542053 1.478670 2.888337 11 12 13 14 15 11 C 0.000000 12 C 2.698705 0.000000 13 C 5.886932 6.921326 0.000000 14 C 6.360359 7.667488 1.397600 0.000000 15 C 6.467923 6.966745 1.396975 2.399059 0.000000 16 C 7.292715 8.373242 2.423015 1.388092 2.772218 17 C 7.381646 7.728519 2.425575 2.776833 1.388588 18 C 7.758388 8.400311 2.799663 2.405201 2.402271 19 H 6.268761 7.922955 2.149168 1.083857 3.383568 20 H 6.466840 6.670448 2.154219 3.387917 1.085678 21 H 7.865258 9.099714 3.402005 2.145487 3.855040 22 H 8.008419 8.016850 3.404091 3.859484 2.146667 23 H 8.620935 9.142933 3.882593 3.386794 3.384400 24 H 3.320502 1.091611 7.209285 8.107775 7.182762 25 H 3.555865 1.090115 7.247221 7.955679 7.128984 26 C 1.529903 2.451767 7.295216 7.856431 7.786753 27 C 2.450377 1.532381 7.806111 8.402938 8.063799 28 H 6.383166 6.510245 6.338112 5.994891 6.258479 29 H 3.541598 2.738467 7.092087 7.405084 7.148528 30 H 3.881911 4.541879 2.813981 3.276920 3.004178 31 H 2.180222 3.429033 8.027379 8.465456 8.632039 32 H 2.161754 2.745791 7.420437 8.126034 7.890443 33 H 2.740135 2.167443 8.030967 8.471741 8.307418 34 H 1.091291 3.249221 6.059074 6.306092 6.693641 35 H 1.089056 3.592455 5.488852 5.963156 6.243354 36 H 5.516727 5.125350 7.585840 7.539944 7.551061 37 H 5.734952 6.279453 3.903008 3.575418 3.882943 38 H 3.427975 2.184061 8.795555 9.448071 9.008267 39 O 5.780849 7.563931 2.805084 3.138143 4.063875 40 H 5.546531 7.518105 3.663731 3.978007 4.910492 41 H 5.940878 6.830581 2.716417 3.942719 3.127091 16 17 18 19 20 16 C 0.000000 17 C 2.405341 0.000000 18 C 1.389376 1.388429 0.000000 19 H 2.142380 3.860650 3.385207 0.000000 20 H 3.857775 2.137865 3.380449 4.287741 0.000000 21 H 1.082844 3.386658 2.146460 2.465843 4.940568 22 H 3.387463 1.082654 2.146758 4.943298 2.458584 23 H 2.146932 2.145603 1.082937 4.278757 4.273108 24 H 8.880332 8.036600 8.847074 8.398823 6.731921 25 H 8.499858 7.722349 8.390437 8.310996 6.842833 26 C 8.792385 8.724459 9.191930 7.775564 7.653663 27 C 9.171223 8.854169 9.380233 8.481629 7.874954 28 H 5.570659 5.846095 5.489395 6.394082 6.829390 29 H 7.757645 7.504431 7.803965 7.654594 7.207206 30 H 3.832928 3.596397 3.972697 3.759383 3.330711 31 H 9.412102 9.557009 9.920348 8.267333 8.573882 32 H 9.153707 8.939848 9.525000 8.060266 7.635483 33 H 9.130448 8.970635 9.364724 8.528877 8.237923 34 H 7.122294 7.462609 7.660250 6.153778 6.849970 35 H 7.039205 7.274529 7.630580 5.752479 6.266286 36 H 7.472833 7.475408 7.438815 7.844790 7.863747 37 H 3.226782 3.558546 3.215907 4.130204 4.599360 38 H 10.229302 9.816917 10.400653 9.533274 8.743039 39 O 4.502438 5.194765 5.371216 2.713620 4.396792 40 H 5.351439 6.080529 6.262755 3.433202 5.163533 41 H 5.090175 4.489877 5.312491 4.238329 2.776592 21 22 23 24 25 21 H 0.000000 22 H 4.282070 0.000000 23 H 2.472803 2.473044 0.000000 24 H 9.683576 8.264767 9.628247 0.000000 25 H 9.213716 7.898490 9.032295 1.753163 0.000000 26 C 9.385024 9.268178 10.042297 2.874797 3.412021 27 C 9.790020 9.252441 10.135242 2.166100 2.212170 28 H 5.667364 6.139642 5.523115 7.438498 6.064569 29 H 8.246979 7.815621 8.323114 3.790524 2.294833 30 H 4.595835 4.239121 4.801556 5.097093 4.706985 31 H 9.917297 10.157732 10.761927 3.882260 4.294318 32 H 9.820976 9.460475 10.429582 2.742187 3.808788 33 H 9.657095 9.383332 10.047265 3.049842 2.450429 34 H 7.569241 8.128927 8.451625 4.082515 3.884146 35 H 7.609803 7.991087 8.563633 4.018267 4.508386 36 H 7.725171 7.727053 7.665139 6.136730 4.532366 37 H 3.579958 4.099973 3.561340 7.023588 6.123433 38 H 10.867472 10.164417 11.152067 2.416462 2.702049 39 O 5.088665 6.150645 6.415815 7.748832 8.232440 40 H 5.879005 7.027033 7.307556 7.678308 8.282805 41 H 6.030541 5.110199 6.362715 6.728069 7.406689 26 27 28 29 30 26 C 0.000000 27 C 1.527129 0.000000 28 H 7.452576 7.033456 0.000000 29 H 3.879324 2.965647 4.273461 0.000000 30 H 5.253792 5.421679 4.274331 4.289559 0.000000 31 H 1.090952 2.186399 7.933422 4.423837 6.035369 32 H 1.093662 2.153240 8.292692 4.745393 5.650265 33 H 2.147990 1.093524 6.417868 2.312147 5.474113 34 H 2.170991 2.827879 5.728036 3.176585 3.894184 35 H 2.198896 3.415507 6.946909 4.557786 3.977580 36 H 6.146789 5.382310 2.473133 2.452703 4.935602 37 H 7.089025 7.037892 2.482212 4.941812 2.451307 38 H 2.186905 1.091546 7.969520 3.765629 6.453275 39 O 7.066688 8.063989 8.264359 8.201185 4.519737 40 H 6.733697 7.865744 8.721674 8.296585 4.976356 41 H 7.024336 7.725426 8.483003 7.987462 4.301455 31 32 33 34 35 31 H 0.000000 32 H 1.760449 0.000000 33 H 2.471008 3.048096 0.000000 34 H 2.451544 3.060309 2.678249 0.000000 35 H 2.657181 2.450091 3.793446 1.764863 0.000000 36 H 6.543325 7.078498 4.582103 4.849306 6.377310 37 H 7.715962 7.710033 6.749783 5.337891 5.969066 38 H 2.593317 2.478908 1.761382 3.846368 4.296488 39 O 7.570666 6.998051 8.425350 6.077958 4.938502 40 H 7.145536 6.608638 8.264166 5.885248 4.596167 41 H 7.814867 6.740624 8.291834 6.542692 5.325131 36 37 38 39 40 36 H 0.000000 37 H 4.284545 0.000000 38 H 6.150425 8.078156 0.000000 39 O 9.134129 6.047092 8.981311 0.000000 40 H 9.392465 6.639266 8.738078 0.959940 0.000000 41 H 9.172509 6.238530 8.527182 2.592471 3.077371 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3822653 0.1859881 0.1389811 Leave Link 202 at Thu Mar 1 06:19:41 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.4827219106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027475292 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.4799743813 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 391.565 Ang**2 GePol: Cavity volume = 492.162 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145584200 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.4654159613 Hartrees. Leave Link 301 at Thu Mar 1 06:19:41 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87831. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 06:19:43 2018, MaxMem= 3087007744 cpu: 30.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:19:44 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000122 0.000010 0.000078 Rot= 1.000000 0.000024 -0.000005 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18547963250 Leave Link 401 at Thu Mar 1 06:19:51 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 9.29D-15 for 1441 1191. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 6.12D-14 for 1056 1000. E= -1403.72275548697 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72275548697 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=6.66D-04 OVMax= 7.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72278248548 Delta-E= -0.000026998503 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72278248548 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.78D-04 DE=-2.70D-05 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.08D+00 E= -1403.72278367057 Delta-E= -0.000001185099 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72278367057 IErMin= 3 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.460D+00 0.600D+00 Coeff: -0.600D-01 0.460D+00 0.600D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.19D-05 DE=-1.19D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.79D-07 CP: 1.00D+00 1.09D+00 7.78D-01 E= -1403.72278389553 Delta-E= -0.000000224952 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72278389553 IErMin= 4 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.744D-01 0.202D+00 0.871D+00 Coeff: 0.109D-02-0.744D-01 0.202D+00 0.871D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=2.06D-05 DE=-2.25D-07 OVMax= 3.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.10D+00 9.06D-01 9.78D-01 E= -1403.72278392369 Delta-E= -0.000000028160 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72278392369 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.531D-01 0.666D-01 0.386D+00 0.598D+00 Coeff: 0.296D-02-0.531D-01 0.666D-01 0.386D+00 0.598D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=3.07D-06 DE=-2.82D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.32D-08 CP: 1.00D+00 1.10D+00 9.17D-01 1.02D+00 9.09D-01 E= -1403.72278392600 Delta-E= -0.000000002311 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72278392600 IErMin= 6 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.107D-01-0.263D-02 0.235D-01 0.238D+00 0.751D+00 Coeff: 0.106D-02-0.107D-01-0.263D-02 0.235D-01 0.238D+00 0.751D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.66D-06 DE=-2.31D-09 OVMax= 4.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.10D+00 9.23D-01 1.03D+00 9.89D-01 CP: 9.70D-01 E= -1403.72278392617 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72278392617 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-04 0.267D-02-0.897D-02-0.391D-01 0.124D-01 0.278D+00 Coeff-Com: 0.755D+00 Coeff: 0.297D-04 0.267D-02-0.897D-02-0.391D-01 0.124D-01 0.278D+00 Coeff: 0.755D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=8.63D-07 DE=-1.76D-10 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.59D-09 CP: 1.00D+00 1.10D+00 9.23D-01 1.03D+00 1.03D+00 CP: 1.07D+00 9.14D-01 E= -1403.72278392635 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72278392635 IErMin= 8 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-04 0.240D-02-0.400D-02-0.213D-01-0.182D-01 0.536D-01 Coeff-Com: 0.347D+00 0.640D+00 Coeff: -0.943D-04 0.240D-02-0.400D-02-0.213D-01-0.182D-01 0.536D-01 Coeff: 0.347D+00 0.640D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.06D-07 DE=-1.76D-10 OVMax= 5.16D-07 Error on total polarization charges = 0.00974 SCF Done: E(RM062X) = -1403.72278393 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398793349358D+03 PE=-6.849951179103D+03 EE= 2.272969629858D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 06:32:56 2018, MaxMem= 3087007744 cpu: 9356.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:32:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57703971D+02 Leave Link 801 at Thu Mar 1 06:32:57 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:32:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:32:57 2018, MaxMem= 3087007744 cpu: 3.6 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:32:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:32:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87831. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Thu Mar 1 06:33:17 2018, MaxMem= 3087007744 cpu: 235.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:33:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:37:05 2018, MaxMem= 3087007744 cpu: 2733.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17439210D+00-3.22049992D-01 2.05271560D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000219623 -0.000100953 0.000014508 2 6 -0.000004542 -0.000008874 0.000012158 3 6 0.000054735 0.000061765 -0.000021924 4 6 0.000001748 -0.000083981 0.000055836 5 6 0.000110120 0.000046032 -0.000015061 6 6 0.000061244 -0.000092970 0.000064200 7 6 0.000119989 -0.000033191 0.000023418 8 8 -0.000204528 -0.000181382 -0.000084940 9 14 -0.000244563 0.000117872 -0.000152288 10 1 -0.000072989 -0.000040794 -0.000006671 11 6 0.000097950 -0.000034511 0.000056236 12 6 -0.000002186 0.000143356 -0.000024960 13 6 -0.000037352 0.000016286 -0.000058840 14 6 0.000056102 -0.000017714 -0.000029853 15 6 -0.000019950 0.000008964 -0.000064933 16 6 0.000174146 -0.000049718 -0.000005500 17 6 0.000097472 -0.000021597 -0.000042248 18 6 0.000194311 -0.000059104 -0.000017719 19 1 0.000002182 -0.000002052 -0.000001968 20 1 -0.000005760 0.000005395 -0.000010177 21 1 0.000016544 -0.000009147 0.000006322 22 1 0.000008595 -0.000001017 -0.000002941 23 1 0.000021663 -0.000004388 0.000011873 24 1 -0.000012583 -0.000065280 0.000086481 25 1 -0.000057929 -0.000035814 -0.000096503 26 6 0.000182130 -0.000028896 0.000243293 27 6 0.000204828 0.000090205 0.000340885 28 1 0.000011408 -0.000006495 0.000010056 29 1 0.000001087 0.000014335 0.000000796 30 1 -0.000003942 -0.000007462 0.000004521 31 1 0.000040352 -0.000084501 0.000014637 32 1 0.000014134 0.000020472 -0.000058626 33 1 -0.000028998 0.000122101 -0.000218981 34 1 0.000003050 -0.000034465 0.000058730 35 1 -0.000011291 -0.000009931 -0.000020912 36 1 0.000014156 0.000004081 -0.000001051 37 1 0.000004602 -0.000010713 0.000007294 38 1 -0.000161683 0.000027237 0.000123361 39 8 -0.000380653 0.000305205 -0.000184213 40 1 -0.000031022 0.000022338 -0.000007954 41 1 0.000007044 0.000019305 -0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380653 RMS 0.000095867 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:37:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 300 Point Number: 95 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998739 -0.090368 -1.237061 2 6 1.923823 -0.343563 0.577464 3 6 2.984472 -0.810719 1.354082 4 6 0.711609 -0.059910 1.205462 5 6 2.834218 -0.988140 2.721707 6 6 0.555157 -0.246871 2.572433 7 6 1.618363 -0.708788 3.333703 8 8 -1.141910 -0.091873 -1.993258 9 14 -2.573137 0.617314 -1.640961 10 1 -0.293937 0.370164 -1.921521 11 6 1.904116 -1.840000 -1.891785 12 6 3.817078 0.043875 -1.618654 13 6 -2.797095 1.054030 0.152516 14 6 -3.368231 0.152844 1.055264 15 6 -2.378670 2.297168 0.633212 16 6 -3.518469 0.485110 2.394603 17 6 -2.517650 2.631485 1.973769 18 6 -3.091579 1.724652 2.854674 19 1 -3.710172 -0.812665 0.700842 20 1 -1.941775 3.020988 -0.047894 21 1 -3.971095 -0.220309 3.080215 22 1 -2.186664 3.599098 2.329175 23 1 -3.209907 1.985318 3.899090 24 1 3.917401 0.740118 -2.453397 25 1 4.366283 0.472108 -0.780000 26 6 3.140989 -2.008961 -2.776206 27 6 4.300829 -1.349893 -2.032887 28 1 1.504283 -0.848252 4.401177 29 1 3.938660 -1.038213 0.894015 30 1 -0.123820 0.312065 0.623234 31 1 3.335682 -3.060008 -2.994314 32 1 2.986564 -1.500107 -3.731883 33 1 4.538910 -1.944582 -1.146626 34 1 1.929269 -2.539870 -1.054848 35 1 0.969550 -1.990471 -2.430290 36 1 3.667940 -1.347098 3.312083 37 1 -0.396947 -0.021201 3.036374 38 1 5.204255 -1.296371 -2.643157 39 8 -3.718007 -0.498586 -1.994528 40 1 -3.531421 -1.104578 -2.715253 41 1 -2.718327 1.850937 -2.443184 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11606 NET REACTION COORDINATE UP TO THIS POINT = 11.04295 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. Point Number 96 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:37:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.997127 -0.091133 -1.236884 2 6 0 1.923602 -0.343753 0.577804 3 6 0 2.985448 -0.809429 1.353715 4 6 0 0.711507 -0.061590 1.206666 5 6 0 2.836422 -0.987205 2.721407 6 6 0 0.556352 -0.248750 2.573785 7 6 0 1.620635 -0.709460 3.334274 8 8 0 -1.145889 -0.094949 -1.994540 9 14 0 -2.575285 0.618291 -1.642374 10 1 0 -0.297367 0.365801 -1.922576 11 6 0 1.905759 -1.841467 -1.890363 12 6 0 3.815353 0.045833 -1.617963 13 6 0 -2.797867 1.054363 0.151383 14 6 0 -3.367101 0.152524 1.054716 15 6 0 -2.379070 2.297422 0.631899 16 6 0 -3.514980 0.484062 2.394507 17 6 0 -2.515713 2.631031 1.972907 18 6 0 -3.087610 1.723520 2.854433 19 1 0 -3.709324 -0.812965 0.700483 20 1 0 -1.943680 3.021696 -0.049706 21 1 0 -3.966006 -0.221893 3.080656 22 1 0 -2.184392 3.598574 2.328196 23 1 0 -3.203905 1.983541 3.899282 24 1 0 3.914969 0.741078 -2.453122 25 1 0 4.363281 0.475848 -0.779860 26 6 0 3.144268 -2.010429 -2.772664 27 6 0 4.302121 -1.347097 -2.029985 28 1 0 1.507451 -0.849265 4.401822 29 1 0 3.939666 -1.035492 0.893068 30 1 0 -0.124832 0.309348 0.625031 31 1 0 3.341482 -3.062055 -2.987328 32 1 0 2.990136 -1.504729 -3.730355 33 1 0 4.542285 -1.940162 -1.144219 34 1 0 1.929900 -2.540392 -1.052419 35 1 0 0.972326 -1.993539 -2.430566 36 1 0 3.671039 -1.345180 3.311132 37 1 0 -0.395663 -0.024260 3.038476 38 1 0 5.204624 -1.291551 -2.640391 39 8 0 -3.723637 -0.493763 -1.997206 40 1 0 -3.539319 -1.099254 -2.718939 41 1 0 -2.716385 1.853212 -2.443548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833661 0.000000 3 C 2.864250 1.395138 0.000000 4 C 2.761273 1.394367 2.398269 0.000000 5 C 4.144325 2.417087 1.387226 2.768839 0.000000 6 C 4.076993 2.421227 2.775508 1.388566 2.401214 7 C 4.628127 2.797081 2.407348 2.402700 1.389563 8 O 3.233049 4.012559 5.365560 3.701182 6.236592 9 Si 4.644852 5.108297 6.475854 4.402530 7.134899 10 H 2.437963 3.418782 4.784571 3.315516 5.763492 11 C 1.870576 2.887094 3.571396 3.766403 4.781665 12 C 1.862774 2.924361 3.201731 4.198087 4.566794 13 C 5.121661 4.942554 6.194034 3.830755 6.520601 14 C 5.838299 5.335286 6.431923 4.087050 6.523844 15 C 5.324344 5.048932 6.241122 3.930262 6.508162 16 C 6.625796 5.793433 6.709094 4.424014 6.527772 17 C 6.170791 5.522968 6.517894 4.272269 6.503633 18 C 6.773949 5.879533 6.749076 4.509439 6.516125 19 H 6.069432 5.653766 6.726567 4.512708 6.852831 20 H 5.160335 5.164870 6.398704 4.258538 6.826400 21 H 7.363233 6.400516 7.186811 5.041494 6.854765 22 H 6.618823 5.956629 6.863479 4.800089 6.811208 23 H 7.598368 6.537572 7.251806 5.173315 6.833614 24 H 2.418662 3.785354 4.214272 4.929553 5.561113 25 H 2.475687 2.909816 2.846489 4.191728 4.090317 26 C 2.712610 3.936175 4.300538 5.054836 5.597015 27 C 2.742162 3.669416 3.670441 5.002094 4.985331 28 H 5.710477 3.879670 3.387775 3.385702 2.146855 29 H 3.033474 2.154624 1.083435 3.386420 2.135955 30 H 2.851284 2.150547 3.384743 1.084139 3.852904 31 H 3.701044 4.702096 4.903645 5.788708 6.095059 32 H 3.033434 4.587547 5.131396 5.625742 6.474310 33 H 3.147273 3.517298 3.153089 4.871402 4.331416 34 H 2.457116 2.735487 3.146410 3.568250 4.180424 35 H 2.468652 3.560479 4.446972 4.126732 5.570493 36 H 5.005902 3.395213 2.142089 3.851650 1.082823 37 H 4.899859 3.396465 3.858345 2.140735 3.387355 38 H 3.701199 4.692569 4.594569 6.041586 5.869402 39 O 5.785096 6.208421 7.506007 5.488358 8.095874 40 H 5.819366 6.425169 7.696953 5.878490 8.382123 41 H 5.239629 5.956904 7.349814 5.361061 8.098049 6 7 8 9 10 6 C 0.000000 7 C 1.386830 0.000000 8 O 4.877589 6.035523 0.000000 9 Si 5.323054 6.643470 1.635820 0.000000 10 H 4.617767 5.698192 0.968224 2.308933 0.000000 11 C 4.928110 5.353463 3.517632 5.117779 3.118788 12 C 5.317765 5.469178 4.977504 6.416273 4.136380 13 C 4.337847 5.724075 2.941927 1.859372 3.320832 14 C 4.226355 5.551299 3.780607 2.849247 4.281708 15 C 4.344032 5.686986 3.760633 2.833778 3.819684 16 C 4.140640 5.355577 5.021113 4.146981 5.385557 17 C 4.253443 5.488313 5.004800 4.138228 5.022660 18 C 4.152959 5.321392 5.530791 4.658893 5.696373 19 H 4.692930 5.946094 3.788125 2.970440 4.462216 20 H 4.881463 6.170672 3.759299 2.951588 3.643043 21 H 4.550754 5.613609 5.807477 4.994700 6.231904 22 H 4.730104 5.835202 5.779848 4.979990 5.663986 23 H 4.569419 5.554069 6.579718 5.741866 6.705153 24 H 6.126162 6.392338 5.149904 6.541848 4.262169 25 H 5.124909 5.084600 5.670292 6.993420 4.799954 26 C 6.195591 6.427183 4.762351 6.395390 4.267783 27 C 6.035881 6.030939 5.590164 7.163218 4.909261 28 H 2.146375 1.082596 6.965819 7.440077 6.688180 29 H 3.858833 3.382852 5.923323 7.183874 5.276734 30 H 2.138487 3.380033 2.840451 3.352803 2.554067 31 H 6.826245 6.961226 5.470451 7.096617 5.111274 32 H 6.873352 7.239956 4.701833 6.311956 4.192210 33 H 5.707197 5.487036 6.040130 7.579818 5.417153 34 H 4.504178 4.763511 4.040824 5.533716 3.763489 35 H 5.316094 5.941595 2.877776 4.475315 2.727024 36 H 3.383359 2.146819 7.274340 8.210298 6.787297 37 H 1.082897 2.149990 5.089114 5.203267 4.977333 38 H 7.062684 6.991454 6.494459 8.072826 5.790854 39 O 6.266761 7.551983 2.608418 1.637463 3.533234 40 H 6.746169 7.963570 2.694789 2.244619 3.645659 41 H 6.348439 7.665524 2.542321 1.478789 2.887118 11 12 13 14 15 11 C 0.000000 12 C 2.698639 0.000000 13 C 5.888859 6.919711 0.000000 14 C 6.360232 7.664349 1.397624 0.000000 15 C 6.469310 6.964367 1.396955 2.399076 0.000000 16 C 7.290584 8.368139 2.423035 1.388101 2.772247 17 C 7.380888 7.723989 2.425581 2.776857 1.388621 18 C 7.756027 8.394514 2.799679 2.405228 2.402301 19 H 6.268928 7.920447 2.149227 1.083866 3.383605 20 H 6.469664 6.669457 2.154176 3.387923 1.085690 21 H 7.862040 9.093858 3.402061 2.145532 3.855091 22 H 8.007472 8.011933 3.404097 3.859509 2.146699 23 H 8.617386 9.135901 3.882652 3.386858 3.384474 24 H 3.320115 1.091229 7.207202 8.104312 7.180145 25 H 3.555641 1.089750 7.244580 7.951668 7.125342 26 C 1.530003 2.451919 7.297395 7.856535 7.788190 27 C 2.450805 1.531979 7.806100 8.401262 8.062658 28 H 6.382374 6.508873 6.342381 5.997328 6.262507 29 H 3.540319 2.736785 7.093091 7.404482 7.148633 30 H 3.882848 4.541533 2.815050 3.274375 3.005674 31 H 2.180474 3.429093 8.030443 8.466211 8.634090 32 H 2.162137 2.747258 7.424138 8.127598 7.893921 33 H 2.741850 2.167266 8.032658 8.471897 8.307639 34 H 1.091434 3.250129 6.059966 6.304763 6.693922 35 H 1.089148 3.591959 5.492770 5.965183 6.246831 36 H 5.515257 5.123643 7.588713 7.541216 7.553188 37 H 5.735176 6.278534 3.907598 3.577150 3.887894 38 H 3.427457 2.182666 8.794156 9.445298 9.005611 39 O 5.789458 7.567784 2.805384 3.139910 4.063344 40 H 5.557544 7.524265 3.664227 3.979583 4.910367 41 H 5.943138 6.827285 2.716333 3.943808 3.125617 16 17 18 19 20 16 C 0.000000 17 C 2.405360 0.000000 18 C 1.389400 1.388428 0.000000 19 H 2.142374 3.860683 3.385230 0.000000 20 H 3.857817 2.137944 3.380512 4.287762 0.000000 21 H 1.082865 3.386684 2.146482 2.465863 4.940631 22 H 3.387484 1.082655 2.146755 4.943333 2.458688 23 H 2.146987 2.145640 1.082979 4.278809 4.273223 24 H 8.875230 8.032143 8.841461 8.395839 6.730631 25 H 8.493743 7.716418 8.383350 8.307792 6.840484 26 C 8.790206 8.723473 9.189282 7.776142 7.656631 27 C 9.167134 8.850509 9.375199 8.480801 7.875143 28 H 5.570627 5.847900 5.488917 6.396559 6.834526 29 H 7.754683 7.502091 7.800109 7.654649 7.208561 30 H 3.828142 3.594899 3.968396 3.756841 3.334713 31 H 9.410110 9.556249 9.917717 8.268749 8.577563 32 H 9.153456 8.941257 9.524706 8.061862 7.640565 33 H 9.127923 8.968145 9.360934 8.530097 8.239280 34 H 7.118661 7.460543 7.656360 6.152846 6.851779 35 H 7.039585 7.276238 7.630913 5.754569 6.270899 36 H 7.471626 7.475092 7.436721 7.846559 7.867014 37 H 3.225403 3.560986 3.214838 4.131418 4.605548 38 H 10.224211 9.811869 10.394465 9.531472 8.741510 39 O 4.504089 5.194730 5.372083 2.716545 4.395390 40 H 5.353019 6.080807 6.263750 3.435594 5.162664 41 H 5.091081 4.488914 5.312555 4.240207 2.773610 21 22 23 24 25 21 H 0.000000 22 H 4.282092 0.000000 23 H 2.472829 2.473065 0.000000 24 H 9.677798 8.260053 9.621596 0.000000 25 H 9.206924 7.891986 9.023847 1.752466 0.000000 26 C 9.381696 9.266839 10.038225 2.875218 3.411574 27 C 9.785022 9.248148 10.128661 2.165504 2.211263 28 H 5.665492 6.141083 5.520345 7.437445 6.063128 29 H 8.243005 7.812697 8.317601 3.788640 2.293967 30 H 4.589873 4.238108 4.796283 5.097196 4.705805 31 H 9.913947 10.156478 10.757580 3.883051 4.293454 32 H 9.819545 9.461790 10.428112 2.744137 3.809676 33 H 9.653654 9.379949 10.041704 3.048902 2.449879 34 H 7.564354 8.126675 8.446376 4.082955 3.885015 35 H 7.609168 7.992647 8.563005 4.017186 4.507913 36 H 7.722652 7.726120 7.661015 6.135030 4.531176 37 H 3.576058 4.102313 3.557875 7.023171 6.121874 38 H 10.861630 10.158628 11.144367 2.414511 2.700580 39 O 5.090908 6.150252 6.416832 7.751193 8.235310 40 H 5.881082 7.027018 7.308692 7.682700 8.288067 41 H 6.031952 5.108703 6.362873 6.723971 7.401802 26 27 28 29 30 26 C 0.000000 27 C 1.527156 0.000000 28 H 7.449881 7.030374 0.000000 29 H 3.875661 2.961876 4.273372 0.000000 30 H 5.254780 5.421331 4.274445 4.289590 0.000000 31 H 1.091279 2.186415 7.928407 4.418399 6.035795 32 H 1.093920 2.153464 8.292182 4.743187 5.653608 33 H 2.147376 1.092697 6.415516 2.309137 5.474717 34 H 2.171358 2.829668 5.726004 3.176288 3.893171 35 H 2.198783 3.415536 6.948183 4.557357 3.980417 36 H 6.142688 5.378271 2.473186 2.452570 4.935710 37 H 7.088394 7.036219 2.482174 4.941705 2.451400 38 H 2.186173 1.090960 7.966020 3.761784 6.452051 39 O 7.075997 8.071062 8.272739 8.208128 4.524656 40 H 6.745625 7.875548 8.731415 8.305773 4.982470 41 H 7.027325 7.724793 8.485473 7.986277 4.303004 31 32 33 34 35 31 H 0.000000 32 H 1.760908 0.000000 33 H 2.469336 3.047436 0.000000 34 H 2.451238 3.060725 2.682026 0.000000 35 H 2.657933 2.449478 3.795016 1.765017 0.000000 36 H 6.536579 7.076130 4.578562 4.847750 6.377344 37 H 7.713933 7.711841 6.748997 5.336159 5.971590 38 H 2.593521 2.477383 1.760091 3.847737 4.295249 39 O 7.582372 7.007182 8.434757 6.086361 4.948656 40 H 7.160310 6.619754 8.276423 5.896314 4.608453 41 H 7.820057 6.745074 8.292541 6.544231 5.329564 36 37 38 39 40 36 H 0.000000 37 H 4.284534 0.000000 38 H 6.146168 8.075814 0.000000 39 O 9.142461 6.054250 8.986879 0.000000 40 H 9.402738 6.647256 8.746410 0.959943 0.000000 41 H 9.173071 6.242054 8.524709 2.592695 3.077355 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3820443 0.1859955 0.1389534 Leave Link 202 at Thu Mar 1 06:37:07 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.3562770331 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027470136 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.3535300195 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 391.613 Ang**2 GePol: Cavity volume = 492.237 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145609454 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.3389690740 Hartrees. Leave Link 301 at Thu Mar 1 06:37:07 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87826. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 06:37:09 2018, MaxMem= 3087007744 cpu: 29.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:37:10 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000132 0.000009 0.000064 Rot= 1.000000 0.000021 -0.000007 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18561681601 Leave Link 401 at Thu Mar 1 06:37:17 2018, MaxMem= 3087007744 cpu: 85.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 1866 108. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-14 for 1066 999. E= -1403.72278507748 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72278507748 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.12D-04 OVMax= 6.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1403.72281105752 Delta-E= -0.000025980038 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72281105752 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.05D-04 DE=-2.60D-05 OVMax= 2.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.09D+00 E= -1403.72281225877 Delta-E= -0.000001201257 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72281225877 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.418D+00 0.637D+00 Coeff: -0.553D-01 0.418D+00 0.637D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=7.86D-05 DE=-1.20D-06 OVMax= 6.23D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 1.00D+00 1.10D+00 8.58D-01 E= -1403.72281242448 Delta-E= -0.000000165706 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72281242448 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.706D-01 0.226D+00 0.844D+00 Coeff: 0.460D-03-0.706D-01 0.226D+00 0.844D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=2.92D-05 DE=-1.66D-07 OVMax= 3.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.10D+00 9.89D-01 9.29D-01 E= -1403.72281245010 Delta-E= -0.000000025622 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72281245010 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.534D-01 0.695D-01 0.378D+00 0.602D+00 Coeff: 0.298D-02-0.534D-01 0.695D-01 0.378D+00 0.602D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=3.23D-06 DE=-2.56D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.10D+00 9.98D-01 9.84D-01 9.13D-01 E= -1403.72281245239 Delta-E= -0.000000002290 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72281245239 IErMin= 6 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-03-0.878D-02-0.616D-02 0.153D-01 0.189D+00 0.809D+00 Coeff: 0.945D-03-0.878D-02-0.616D-02 0.153D-01 0.189D+00 0.809D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=1.38D-06 DE=-2.29D-09 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.10D+00 1.01D+00 9.90D-01 9.82D-01 CP: 1.04D+00 E= -1403.72281245253 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72281245253 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04 0.261D-02-0.107D-01-0.376D-01 0.838D-02 0.343D+00 Coeff-Com: 0.694D+00 Coeff: 0.519D-04 0.261D-02-0.107D-01-0.376D-01 0.838D-02 0.343D+00 Coeff: 0.694D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=7.14D-07 DE=-1.35D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.10D+00 1.01D+00 9.94D-01 1.01D+00 CP: 1.14D+00 8.65D-01 E= -1403.72281245246 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72281245253 IErMin= 8 ErrMin= 8.90D-08 ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-04 0.232D-02-0.429D-02-0.194D-01-0.188D-01 0.619D-01 Coeff-Com: 0.324D+00 0.655D+00 Coeff: -0.905D-04 0.232D-02-0.429D-02-0.194D-01-0.188D-01 0.619D-01 Coeff: 0.324D+00 0.655D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=2.65D-07 DE= 6.78D-11 OVMax= 5.53D-07 Error on total polarization charges = 0.00974 SCF Done: E(RM062X) = -1403.72281245 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 KE= 1.398794782898D+03 PE=-6.849698963294D+03 EE= 2.272842398870D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 06:50:22 2018, MaxMem= 3087007744 cpu: 9344.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:50:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57638516D+02 Leave Link 801 at Thu Mar 1 06:50:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:50:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:50:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:50:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:50:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87826. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Thu Mar 1 06:50:43 2018, MaxMem= 3087007744 cpu: 236.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:50:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:54:32 2018, MaxMem= 3087007744 cpu: 2739.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.17682103D+00-3.21720546D-01 2.05753722D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000194531 -0.000113186 0.000034360 2 6 -0.000019982 -0.000010429 0.000023003 3 6 0.000046220 0.000063233 -0.000013881 4 6 -0.000008102 -0.000087578 0.000063261 5 6 0.000105772 0.000049735 -0.000011454 6 6 0.000054329 -0.000094643 0.000067734 7 6 0.000115050 -0.000032441 0.000033165 8 8 -0.000346091 -0.000197363 -0.000084274 9 14 -0.000251340 0.000084584 -0.000192943 10 1 0.000044499 0.000003180 0.000002019 11 6 0.000074728 -0.000113641 0.000078145 12 6 -0.000193669 0.000067963 0.000043112 13 6 -0.000039758 0.000009850 -0.000046966 14 6 0.000059040 -0.000011340 -0.000018121 15 6 -0.000017809 0.000018522 -0.000054114 16 6 0.000173595 -0.000059666 -0.000012262 17 6 0.000093988 -0.000029908 -0.000045545 18 6 0.000201277 -0.000050115 -0.000007712 19 1 0.000003611 -0.000001145 -0.000000136 20 1 -0.000007931 -0.000001689 0.000001636 21 1 0.000019217 -0.000000307 -0.000007130 22 1 0.000006894 -0.000001801 -0.000003757 23 1 0.000019629 -0.000008470 -0.000017315 24 1 -0.000006933 0.000080635 -0.000115574 25 1 0.000036651 0.000080874 0.000102197 26 6 0.000176433 -0.000118014 0.000078218 27 6 -0.000084247 0.000143714 -0.000012725 28 1 0.000010955 0.000000199 -0.000003990 29 1 0.000002169 0.000004258 -0.000005357 30 1 -0.000003260 -0.000011269 0.000006759 31 1 -0.000013739 0.000122895 0.000030057 32 1 0.000015087 -0.000055722 0.000106763 33 1 0.000041152 -0.000093002 0.000249610 34 1 0.000005180 0.000018678 -0.000030958 35 1 0.000028395 -0.000008725 0.000022616 36 1 0.000008008 0.000009279 -0.000002645 37 1 0.000005734 -0.000010497 0.000004772 38 1 0.000173319 -0.000001969 -0.000101988 39 8 -0.000318153 0.000346733 -0.000165268 40 1 -0.000023884 0.000027415 -0.000004138 41 1 0.000008495 -0.000018826 0.000010827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346733 RMS 0.000093594 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:54:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 300 Point Number: 96 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.997127 -0.091133 -1.236884 2 6 1.923602 -0.343753 0.577804 3 6 2.985448 -0.809429 1.353715 4 6 0.711507 -0.061590 1.206666 5 6 2.836422 -0.987205 2.721407 6 6 0.556352 -0.248750 2.573785 7 6 1.620635 -0.709460 3.334274 8 8 -1.145889 -0.094949 -1.994540 9 14 -2.575285 0.618291 -1.642374 10 1 -0.297367 0.365801 -1.922576 11 6 1.905759 -1.841467 -1.890363 12 6 3.815353 0.045833 -1.617963 13 6 -2.797867 1.054363 0.151383 14 6 -3.367101 0.152524 1.054716 15 6 -2.379070 2.297422 0.631899 16 6 -3.514980 0.484062 2.394507 17 6 -2.515713 2.631031 1.972907 18 6 -3.087610 1.723520 2.854433 19 1 -3.709324 -0.812965 0.700483 20 1 -1.943680 3.021696 -0.049706 21 1 -3.966006 -0.221893 3.080656 22 1 -2.184392 3.598574 2.328196 23 1 -3.203905 1.983541 3.899282 24 1 3.914969 0.741078 -2.453122 25 1 4.363281 0.475848 -0.779860 26 6 3.144268 -2.010429 -2.772664 27 6 4.302121 -1.347097 -2.029985 28 1 1.507451 -0.849265 4.401822 29 1 3.939666 -1.035492 0.893068 30 1 -0.124832 0.309348 0.625031 31 1 3.341482 -3.062055 -2.987328 32 1 2.990136 -1.504729 -3.730355 33 1 4.542285 -1.940162 -1.144219 34 1 1.929900 -2.540392 -1.052419 35 1 0.972326 -1.993539 -2.430566 36 1 3.671039 -1.345180 3.311132 37 1 -0.395663 -0.024260 3.038476 38 1 5.204624 -1.291551 -2.640391 39 8 -3.723637 -0.493763 -1.997206 40 1 -3.539319 -1.099254 -2.718939 41 1 -2.716385 1.853212 -2.443548 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11591 NET REACTION COORDINATE UP TO THIS POINT = 11.15886 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. Point Number 97 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:54:32 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.995445 -0.092203 -1.236634 2 6 0 1.923368 -0.344061 0.578228 3 6 0 2.986406 -0.808166 1.353466 4 6 0 0.711315 -0.063469 1.207873 5 6 0 2.838577 -0.986129 2.721237 6 6 0 0.557427 -0.250724 2.575139 7 6 0 1.622830 -0.710003 3.334904 8 8 0 -1.149916 -0.097720 -1.995959 9 14 0 -2.577355 0.619322 -1.643791 10 1 0 -0.299983 0.360622 -1.922778 11 6 0 1.907684 -1.843343 -1.888814 12 6 0 3.813228 0.048430 -1.618421 13 6 0 -2.798505 1.054714 0.150294 14 6 0 -3.365850 0.152199 1.054149 15 6 0 -2.379357 2.297677 0.630697 16 6 0 -3.511463 0.482983 2.394341 17 6 0 -2.513758 2.630554 1.972111 18 6 0 -3.083674 1.722358 2.854160 19 1 0 -3.708314 -0.813269 0.700074 20 1 0 -1.945390 3.022407 -0.051296 21 1 0 -3.961020 -0.223479 3.080902 22 1 0 -2.182182 3.598041 2.327309 23 1 0 -3.198194 1.981777 3.899319 24 1 0 3.910814 0.741402 -2.456276 25 1 0 4.360000 0.482963 -0.781307 26 6 0 3.147458 -2.011208 -2.769421 27 6 0 4.303356 -1.344917 -2.026495 28 1 0 1.510548 -0.849886 4.402520 29 1 0 3.940629 -1.032872 0.892194 30 1 0 -0.125977 0.306240 0.626787 31 1 0 3.346324 -3.062222 -2.983125 32 1 0 2.993327 -1.506647 -3.727216 33 1 0 4.542641 -1.935442 -1.137891 34 1 0 1.931754 -2.541460 -1.050420 35 1 0 0.975228 -1.997337 -2.430015 36 1 0 3.674088 -1.342897 3.310409 37 1 0 -0.394536 -0.027460 3.040508 38 1 0 5.207403 -1.289824 -2.635606 39 8 0 -3.728900 -0.488937 -1.999783 40 1 0 -3.546569 -1.093964 -2.722390 41 1 0 -2.714840 1.855215 -2.443930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833672 0.000000 3 C 2.864128 1.395148 0.000000 4 C 2.761419 1.394367 2.398293 0.000000 5 C 4.144239 2.417095 1.387199 2.768901 0.000000 6 C 4.077087 2.421190 2.775458 1.388582 2.401211 7 C 4.628118 2.797052 2.407295 2.402733 1.389559 8 O 3.235723 4.016491 5.369594 3.705388 6.240936 9 Si 4.645701 5.110967 6.478943 4.406080 7.138856 10 H 2.438203 3.419781 4.785415 3.317161 5.764649 11 C 1.870703 2.886934 3.570380 3.766792 4.780580 12 C 1.862760 2.924190 3.201485 4.197895 4.566497 13 C 5.120639 4.943256 6.195413 3.832446 6.523150 14 C 5.835315 5.333723 6.431411 4.085758 6.524561 15 C 5.323283 5.049255 6.241800 3.931971 6.510037 16 C 6.621243 5.789617 6.706175 4.420200 6.525961 17 C 6.167849 5.520809 6.516081 4.271172 6.503005 18 C 6.769393 5.875408 6.745480 4.505705 6.513572 19 H 6.066600 5.652508 6.726531 4.511450 6.853959 20 H 5.161008 5.166884 6.400723 4.262185 6.829469 21 H 7.357841 6.395618 7.182800 5.036323 6.851679 22 H 6.616053 5.954410 6.861293 4.799179 6.810126 23 H 7.592977 6.532195 7.246684 5.168285 6.829272 24 H 2.418897 3.786342 4.215427 4.930578 5.562436 25 H 2.475734 2.910237 2.847987 4.191459 4.091549 26 C 2.712775 3.935039 4.297842 5.054439 5.594061 27 C 2.742193 3.667511 3.666960 5.000600 4.981492 28 H 5.710452 3.879625 3.387717 3.385704 2.146843 29 H 3.033234 2.154618 1.083424 3.386424 2.135908 30 H 2.851584 2.150597 3.384803 1.084161 3.852989 31 H 3.700827 4.700685 4.900646 5.787941 6.091610 32 H 3.033055 4.586204 5.128475 5.625429 6.471278 33 H 3.145709 3.512570 3.146344 4.866821 4.324106 34 H 2.457152 2.735166 3.145675 3.567885 4.179328 35 H 2.468712 3.561155 4.446763 4.128406 5.570459 36 H 5.005765 3.395218 2.142071 3.851703 1.082814 37 H 4.900015 3.396430 3.858287 2.140736 3.387329 38 H 3.702444 4.691277 4.591026 6.040785 5.865094 39 O 5.788603 6.214119 7.512758 5.494142 8.103517 40 H 5.824510 6.432469 7.705456 5.885446 8.391353 41 H 5.238014 5.956780 7.349695 5.362421 8.098928 6 7 8 9 10 6 C 0.000000 7 C 1.386819 0.000000 8 O 4.881943 6.039960 0.000000 9 Si 5.327589 6.648012 1.635773 0.000000 10 H 4.619540 5.699708 0.968411 2.308935 0.000000 11 C 4.928134 5.352834 3.522442 5.122532 3.119681 12 C 5.317488 5.468866 4.979628 6.416082 4.136255 13 C 4.341235 5.727493 2.941488 1.859358 3.319940 14 C 4.227039 5.552672 3.778357 2.849352 4.278443 15 C 4.347402 5.690025 3.761486 2.833615 3.820499 16 C 4.138463 5.354330 5.018850 4.147006 5.382016 17 C 4.254125 5.488888 5.004910 4.138096 5.022305 18 C 4.150725 5.319650 5.529536 4.658821 5.694067 19 H 4.693492 5.947612 3.784971 2.970705 4.458037 20 H 4.886270 6.174903 3.761607 2.951311 3.646218 21 H 4.546746 5.610758 5.804536 4.994754 6.227453 22 H 4.730737 5.835462 5.780560 4.979816 5.664521 23 H 4.565326 5.550362 6.578302 5.741759 6.702581 24 H 6.127369 6.393685 5.150437 6.539982 4.261505 25 H 5.124801 5.085121 5.672015 6.992093 4.799309 26 C 6.194505 6.424983 4.767295 6.400017 4.269336 27 C 6.033596 6.027680 5.594158 7.165813 4.910229 28 H 2.146336 1.082579 6.970248 7.444958 6.689749 29 H 3.858771 3.382790 5.927022 7.186451 5.277186 30 H 2.138533 3.380085 2.844369 3.356009 2.556075 31 H 6.824717 6.958510 5.475303 7.101940 5.112314 32 H 6.872455 7.237848 4.706250 6.316083 4.193874 33 H 5.701473 5.480227 6.043071 7.581364 5.416545 34 H 4.503435 4.762430 4.045071 5.538474 3.763474 35 H 5.317592 5.942299 2.883260 4.481730 2.728264 36 H 3.383348 2.146814 7.278669 8.214313 6.788333 37 H 1.082888 2.149953 5.093284 5.208232 4.979333 38 H 7.060727 6.988014 6.499674 8.076570 5.793392 39 O 6.273695 7.559681 2.608491 1.637384 3.533434 40 H 6.754084 7.972511 2.695209 2.244572 3.646302 41 H 6.350887 7.667506 2.542365 1.478701 2.887376 11 12 13 14 15 11 C 0.000000 12 C 2.698706 0.000000 13 C 5.891087 6.917801 0.000000 14 C 6.360297 7.661107 1.397629 0.000000 15 C 6.471067 6.961735 1.396936 2.399074 0.000000 16 C 7.288647 8.363145 2.423001 1.388070 2.772223 17 C 7.380491 7.719458 2.425566 2.776861 1.388619 18 C 7.753946 8.388878 2.799637 2.405216 2.402258 19 H 6.269196 7.917799 2.149272 1.083873 3.383626 20 H 6.472880 6.667990 2.154126 3.387891 1.085668 21 H 7.858989 9.088261 3.402011 2.145481 3.855047 22 H 8.006957 8.007089 3.404080 3.859512 2.146699 23 H 8.614175 9.129256 3.882575 3.386807 3.384402 24 H 3.318953 1.091665 7.204674 8.100622 7.177579 25 H 3.556982 1.090201 7.241476 7.947771 7.120806 26 C 1.529931 2.451563 7.299253 7.856412 7.789286 27 C 2.450842 1.532373 7.805963 8.399312 8.061502 28 H 6.381658 6.508536 6.346405 5.999585 6.266192 29 H 3.538889 2.736537 7.093966 7.403733 7.148648 30 H 3.883907 4.541450 2.815966 3.271566 3.007251 31 H 2.180107 3.428786 8.032833 8.466721 8.635488 32 H 2.161413 2.745455 7.425697 8.127260 7.894937 33 H 2.741416 2.167648 8.030745 8.468029 8.304291 34 H 1.091261 3.251169 6.062139 6.304730 6.695453 35 H 1.089077 3.591392 5.496733 5.966981 6.250468 36 H 5.513851 5.123331 7.591398 7.542330 7.555054 37 H 5.735491 6.278268 3.911970 3.578632 3.892682 38 H 3.428152 2.183876 8.795036 9.444278 9.005433 39 O 5.798087 7.570858 2.805588 3.141554 4.062746 40 H 5.568240 7.529304 3.664523 3.980933 4.910072 41 H 5.946025 6.823607 2.716211 3.944697 3.124364 16 17 18 19 20 16 C 0.000000 17 C 2.405360 0.000000 18 C 1.389419 1.388394 0.000000 19 H 2.142327 3.860695 3.385213 0.000000 20 H 3.857771 2.137935 3.380458 4.287758 0.000000 21 H 1.082846 3.386664 2.146492 2.465776 4.940567 22 H 3.387486 1.082654 2.146729 4.943342 2.458697 23 H 2.146970 2.145576 1.082945 4.278747 4.273148 24 H 8.870483 8.028363 8.836621 8.392297 6.729192 25 H 8.487913 7.709864 8.376216 8.304962 6.836639 26 C 8.787870 8.722238 9.186468 7.776507 7.659150 27 C 9.162773 8.846822 9.370015 8.479603 7.875389 28 H 5.570450 5.849392 5.488235 6.398903 6.839198 29 H 7.751641 7.499735 7.796245 7.654506 7.209763 30 H 3.823218 3.593581 3.964158 3.753906 3.338805 31 H 9.408234 9.555240 9.915189 8.269925 8.580243 32 H 9.151196 8.940176 9.522128 8.061864 7.643013 33 H 9.121076 8.961762 9.352895 8.527346 8.237444 34 H 7.116337 7.459759 7.653784 6.153148 6.854714 35 H 7.039659 7.277988 7.631077 5.756304 6.275838 36 H 7.470285 7.474543 7.434466 7.848198 7.869909 37 H 3.223867 3.563371 3.213728 4.132342 4.611517 38 H 10.220657 9.809013 10.390030 9.531205 8.742793 39 O 4.505579 5.194587 5.372794 2.719346 4.393978 40 H 5.354338 6.080877 6.264492 3.437763 5.161688 41 H 5.091807 4.488095 5.312575 4.241764 2.771116 21 22 23 24 25 21 H 0.000000 22 H 4.282077 0.000000 23 H 2.472826 2.473015 0.000000 24 H 9.672492 8.256372 9.616138 0.000000 25 H 9.200820 7.884628 9.015598 1.753306 0.000000 26 C 9.378311 9.265279 10.034108 2.873610 3.412293 27 C 9.779725 9.243952 10.122026 2.165994 2.212430 28 H 5.663666 6.142215 5.517588 7.438854 6.063656 29 H 8.239030 7.809848 8.312262 3.789616 2.296570 30 H 4.583757 4.237417 4.791180 5.098071 4.705099 31 H 9.911012 10.155009 10.753636 3.881208 4.294633 32 H 9.816309 9.460498 10.424398 2.740584 3.808507 33 H 9.645790 9.372848 10.031880 3.050055 2.451365 34 H 7.560796 8.125700 8.442509 4.082927 3.887922 35 H 7.608109 7.994350 8.562201 4.014854 4.508527 36 H 7.720145 7.724976 7.656927 6.136367 4.532812 37 H 3.572095 4.104703 3.554587 7.024373 6.121471 38 H 10.857049 10.155182 11.138342 2.416440 2.701720 39 O 5.092908 6.149752 6.417592 7.751603 8.237693 40 H 5.882832 7.026800 7.309486 7.684527 8.292668 41 H 6.033051 5.107435 6.362897 6.718632 7.395996 26 27 28 29 30 26 C 0.000000 27 C 1.527083 0.000000 28 H 7.447475 7.026882 0.000000 29 H 3.872169 2.957649 4.273309 0.000000 30 H 5.255490 5.420813 4.274459 4.289633 0.000000 31 H 1.090802 2.186364 7.925418 4.414698 6.036131 32 H 1.093484 2.152855 8.289908 4.739282 5.654553 33 H 2.148061 1.093432 6.408445 2.301803 5.471309 34 H 2.171191 2.830006 5.724805 3.175716 3.893158 35 H 2.198630 3.415394 6.948867 4.556411 3.982859 36 H 6.139081 5.373875 2.473190 2.452534 4.935785 37 H 7.087754 7.034230 2.482097 4.941635 2.451434 38 H 2.186704 1.091491 7.962129 3.757141 6.452563 39 O 7.084769 8.077781 8.280796 8.214687 4.529043 40 H 6.756741 7.884705 8.740615 8.314271 4.987786 41 H 7.030058 7.724647 8.487953 7.985364 4.304746 31 32 33 34 35 31 H 0.000000 32 H 1.760139 0.000000 33 H 2.470970 3.047760 0.000000 34 H 2.451030 3.059904 2.681723 0.000000 35 H 2.657444 2.448720 3.794713 1.764736 0.000000 36 H 6.532387 7.072370 4.570872 4.846557 6.376881 37 H 7.712844 7.711530 6.743524 5.335496 5.973550 38 H 2.593410 2.478055 1.761215 3.848283 4.295829 39 O 7.592599 7.014848 8.441186 6.095666 4.958749 40 H 7.173145 6.629497 8.285773 5.907855 4.620413 41 H 7.823659 6.747749 8.291311 6.547019 5.334694 36 37 38 39 40 36 H 0.000000 37 H 4.284497 0.000000 38 H 6.140763 8.074252 0.000000 39 O 9.150499 6.060981 8.994621 0.000000 40 H 9.412467 6.654603 8.756593 0.959929 0.000000 41 H 9.173807 6.245586 8.525840 2.592419 3.076844 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3818229 0.1860113 0.1389303 Leave Link 202 at Thu Mar 1 06:54:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.2467644648 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027466697 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.2440177950 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.89D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 391.661 Ang**2 GePol: Cavity volume = 492.313 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145617163 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.2294560787 Hartrees. Leave Link 301 at Thu Mar 1 06:54:33 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40771 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 06:54:36 2018, MaxMem= 3087007744 cpu: 30.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:54:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000120 0.000024 0.000071 Rot= 1.000000 0.000022 -0.000007 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18555382337 Leave Link 401 at Thu Mar 1 06:54:43 2018, MaxMem= 3087007744 cpu: 85.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 1938 1767. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-14 for 1060 998. E= -1403.72281165283 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72281165283 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=7.17D-04 OVMax= 8.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1403.72283865940 Delta-E= -0.000027006573 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72283865940 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-01 0.110D+01 Coeff: -0.951D-01 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.85D-04 DE=-2.70D-05 OVMax= 2.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.08D+00 E= -1403.72283983482 Delta-E= -0.000001175410 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72283983482 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.482D+00 0.580D+00 Coeff: -0.623D-01 0.482D+00 0.580D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=7.55D-05 DE=-1.18D-06 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 1.00D+00 1.09D+00 7.57D-01 E= -1403.72284013211 Delta-E= -0.000000297295 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72284013211 IErMin= 4 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.709D-01 0.165D+00 0.906D+00 Coeff: 0.506D-03-0.709D-01 0.165D+00 0.906D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=1.85D-05 DE=-2.97D-07 OVMax= 3.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.09D+00 8.76D-01 1.01D+00 E= -1403.72284015913 Delta-E= -0.000000027022 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72284015913 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.552D-01 0.513D-01 0.415D+00 0.585D+00 Coeff: 0.302D-02-0.552D-01 0.513D-01 0.415D+00 0.585D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=3.70D-06 DE=-2.70D-08 OVMax= 1.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 1.00D+00 1.09D+00 8.86D-01 1.06D+00 8.87D-01 E= -1403.72284016197 Delta-E= -0.000000002839 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72284016197 IErMin= 6 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.115D-01-0.276D-02 0.293D-01 0.218D+00 0.766D+00 Coeff: 0.111D-02-0.115D-01-0.276D-02 0.293D-01 0.218D+00 0.766D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.83D-06 DE=-2.84D-09 OVMax= 4.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.09D+00 8.92D-01 1.07D+00 9.64D-01 CP: 9.83D-01 E= -1403.72284016231 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72284016231 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-04 0.244D-02-0.719D-02-0.402D-01 0.103D-01 0.296D+00 Coeff-Com: 0.738D+00 Coeff: 0.574D-04 0.244D-02-0.719D-02-0.402D-01 0.103D-01 0.296D+00 Coeff: 0.738D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=8.57D-07 DE=-3.39D-10 OVMax= 2.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.53D-09 CP: 1.00D+00 1.09D+00 8.92D-01 1.07D+00 1.00D+00 CP: 1.09D+00 9.21D-01 E= -1403.72284016235 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72284016235 IErMin= 8 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-04 0.243D-02-0.308D-02-0.223D-01-0.183D-01 0.559D-01 Coeff-Com: 0.335D+00 0.650D+00 Coeff: -0.922D-04 0.243D-02-0.308D-02-0.223D-01-0.183D-01 0.559D-01 Coeff: 0.335D+00 0.650D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=1.97D-07 DE=-4.41D-11 OVMax= 5.44D-07 Error on total polarization charges = 0.00974 SCF Done: E(RM062X) = -1403.72284016 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 KE= 1.398793090490D+03 PE=-6.849477557961D+03 EE= 2.272732171229D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 07:07:55 2018, MaxMem= 3087007744 cpu: 9429.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:07:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57847354D+02 Leave Link 801 at Thu Mar 1 07:07:55 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:07:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:07:56 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:07:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:07:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40771 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Thu Mar 1 07:08:16 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:08:16 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:12:04 2018, MaxMem= 3087007744 cpu: 2739.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18079330D+00-3.22371429D-01 2.06481945D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000227102 -0.000138392 0.000028031 2 6 -0.000010161 -0.000014196 0.000017766 3 6 0.000050690 0.000067968 -0.000011418 4 6 -0.000006825 -0.000093496 0.000056939 5 6 0.000103080 0.000060954 -0.000004302 6 6 0.000050823 -0.000095015 0.000064026 7 6 0.000109827 -0.000022378 0.000029832 8 8 -0.000163213 -0.000154574 -0.000085180 9 14 -0.000221210 0.000111885 -0.000154495 10 1 -0.000104010 -0.000050669 -0.000008116 11 6 0.000089050 -0.000033272 0.000077844 12 6 0.000007072 0.000177269 -0.000020109 13 6 -0.000028880 0.000014918 -0.000055113 14 6 0.000062182 -0.000016634 -0.000028952 15 6 -0.000014260 0.000011681 -0.000058471 16 6 0.000173221 -0.000051862 -0.000009968 17 6 0.000094902 -0.000022930 -0.000039841 18 6 0.000190569 -0.000057882 -0.000017424 19 1 0.000002788 -0.000001825 -0.000001416 20 1 -0.000005045 0.000003906 -0.000006630 21 1 0.000015035 -0.000007563 0.000003650 22 1 0.000007350 -0.000000941 -0.000002341 23 1 0.000018732 -0.000004380 0.000007339 24 1 -0.000013768 -0.000079243 0.000114501 25 1 -0.000075561 -0.000065322 -0.000135460 26 6 0.000151813 0.000040633 0.000288838 27 6 0.000170766 0.000123264 0.000313156 28 1 0.000009786 -0.000003890 0.000007696 29 1 -0.000000962 0.000013573 0.000002659 30 1 -0.000002976 -0.000008542 0.000004184 31 1 0.000065239 -0.000177581 0.000005644 32 1 0.000001990 0.000060999 -0.000156580 33 1 -0.000026363 0.000104963 -0.000191916 34 1 0.000005585 -0.000037239 0.000059950 35 1 -0.000010954 -0.000011866 -0.000016905 36 1 0.000011816 0.000005699 -0.000000157 37 1 0.000003990 -0.000010278 0.000005837 38 1 -0.000125796 0.000020674 0.000096926 39 8 -0.000343214 0.000313620 -0.000163164 40 1 -0.000022411 0.000014435 -0.000012569 41 1 0.000006404 0.000013530 -0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343214 RMS 0.000095555 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:12:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 300 Point Number: 97 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.995445 -0.092203 -1.236634 2 6 1.923368 -0.344061 0.578228 3 6 2.986406 -0.808166 1.353466 4 6 0.711315 -0.063469 1.207873 5 6 2.838577 -0.986129 2.721237 6 6 0.557427 -0.250724 2.575139 7 6 1.622830 -0.710003 3.334904 8 8 -1.149916 -0.097720 -1.995959 9 14 -2.577355 0.619322 -1.643791 10 1 -0.299983 0.360622 -1.922778 11 6 1.907684 -1.843343 -1.888814 12 6 3.813228 0.048430 -1.618421 13 6 -2.798505 1.054714 0.150294 14 6 -3.365850 0.152199 1.054149 15 6 -2.379357 2.297677 0.630697 16 6 -3.511463 0.482983 2.394341 17 6 -2.513758 2.630554 1.972111 18 6 -3.083674 1.722358 2.854160 19 1 -3.708314 -0.813269 0.700074 20 1 -1.945390 3.022407 -0.051296 21 1 -3.961020 -0.223479 3.080902 22 1 -2.182182 3.598041 2.327309 23 1 -3.198194 1.981777 3.899319 24 1 3.910814 0.741402 -2.456276 25 1 4.360000 0.482963 -0.781307 26 6 3.147458 -2.011208 -2.769421 27 6 4.303356 -1.344917 -2.026495 28 1 1.510548 -0.849886 4.402520 29 1 3.940629 -1.032872 0.892194 30 1 -0.125977 0.306240 0.626787 31 1 3.346324 -3.062222 -2.983125 32 1 2.993327 -1.506647 -3.727216 33 1 4.542641 -1.935442 -1.137891 34 1 1.931754 -2.541460 -1.050420 35 1 0.975228 -1.997337 -2.430015 36 1 3.674088 -1.342897 3.310409 37 1 -0.394536 -0.027460 3.040508 38 1 5.207403 -1.289824 -2.635606 39 8 -3.728900 -0.488937 -1.999783 40 1 -3.546569 -1.093964 -2.722390 41 1 -2.714840 1.855215 -2.443930 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11584 NET REACTION COORDINATE UP TO THIS POINT = 11.27470 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. Point Number 98 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:12:05 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.993692 -0.093174 -1.236382 2 6 0 1.923045 -0.344409 0.578661 3 6 0 2.987329 -0.806744 1.353283 4 6 0 0.711045 -0.065456 1.209109 5 6 0 2.840731 -0.984865 2.721146 6 6 0 0.558447 -0.252739 2.576535 7 6 0 1.624998 -0.710469 3.335614 8 8 0 -1.153820 -0.100687 -1.997330 9 14 0 -2.579377 0.620365 -1.645219 10 1 0 -0.303436 0.356387 -1.923840 11 6 0 1.909374 -1.844933 -1.887371 12 6 0 3.811267 0.050546 -1.617924 13 6 0 -2.799096 1.055078 0.149162 14 6 0 -3.364532 0.151861 1.053539 15 6 0 -2.379623 2.297954 0.629451 16 6 0 -3.507854 0.481869 2.394164 17 6 0 -2.511763 2.630077 1.971297 18 6 0 -3.079661 1.721164 2.853889 19 1 0 -3.707233 -0.813587 0.699612 20 1 0 -1.947130 3.023168 -0.052964 21 1 0 -3.955854 -0.225151 3.081185 22 1 0 -2.179916 3.597498 2.326423 23 1 0 -3.192278 1.979929 3.899439 24 1 0 3.907987 0.742722 -2.455946 25 1 0 4.356861 0.486502 -0.781432 26 6 0 3.150645 -2.012656 -2.766182 27 6 0 4.304471 -1.341894 -2.023908 28 1 0 1.513621 -0.850494 4.403317 29 1 0 3.941616 -1.029959 0.891488 30 1 0 -0.127200 0.302978 0.628543 31 1 0 3.352457 -3.064598 -2.975792 32 1 0 2.996746 -1.511748 -3.726588 33 1 0 4.545480 -1.930737 -1.135410 34 1 0 1.932924 -2.542160 -1.048048 35 1 0 0.977920 -2.000780 -2.429905 36 1 0 3.677182 -1.340387 3.309746 37 1 0 -0.393480 -0.030759 3.042581 38 1 0 5.207986 -1.285123 -2.632977 39 8 0 -3.734264 -0.484065 -2.002391 40 1 0 -3.554051 -1.088678 -2.725875 41 1 0 -2.712899 1.857455 -2.444320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833710 0.000000 3 C 2.864064 1.395168 0.000000 4 C 2.761590 1.394354 2.398284 0.000000 5 C 4.144226 2.417141 1.387179 2.768958 0.000000 6 C 4.077220 2.421163 2.775380 1.388602 2.401195 7 C 4.628189 2.797073 2.407250 2.402785 1.389557 8 O 3.238199 4.020228 5.373477 3.709477 6.245176 9 Si 4.646424 5.113535 6.481966 4.409583 7.142792 10 H 2.439570 3.422111 4.787645 3.320014 5.767203 11 C 1.870711 2.886707 3.569546 3.767057 4.779704 12 C 1.862741 2.923415 3.200296 4.197255 4.565254 13 C 5.119476 4.943849 6.196693 3.834081 6.525650 14 C 5.832182 5.332003 6.430778 4.084330 6.525208 15 C 5.322096 5.049516 6.242376 3.933693 6.511849 16 C 6.616536 5.785624 6.703086 4.416223 6.524013 17 C 6.164773 5.518562 6.514115 4.270049 6.502251 18 C 6.764692 5.871143 6.741700 4.501862 6.510856 19 H 6.063631 5.651088 6.726403 4.510041 6.855054 20 H 5.161603 5.168924 6.402707 4.265949 6.832541 21 H 7.352272 6.390485 7.178558 5.030916 6.848383 22 H 6.613142 5.952108 6.858920 4.798258 6.808873 23 H 7.587404 6.526610 7.241271 5.163081 6.824629 24 H 2.418798 3.785590 4.214105 4.930134 5.561103 25 H 2.475393 2.909249 2.846948 4.190333 4.090431 26 C 2.713529 3.934212 4.295449 5.054322 5.591347 27 C 2.742116 3.665997 3.664242 4.999441 4.978509 28 H 5.710535 3.879658 3.387689 3.385761 2.146853 29 H 3.033117 2.154639 1.083394 3.386405 2.135797 30 H 2.851853 2.150606 3.384823 1.084185 3.853069 31 H 3.701506 4.698594 4.896132 5.786649 6.086234 32 H 3.036379 4.588103 5.128568 5.628259 6.471107 33 H 3.146181 3.511645 3.144009 4.866101 4.321328 34 H 2.456969 2.734299 3.144810 3.566764 4.178051 35 H 2.468857 3.562064 4.447017 4.130269 5.570949 36 H 5.005693 3.395261 2.142059 3.851765 1.082820 37 H 4.900205 3.396405 3.858206 2.140747 3.387293 38 H 3.701744 4.689393 4.588075 6.039180 5.861799 39 O 5.792154 6.219846 7.519607 5.499976 8.111298 40 H 5.829844 6.439913 7.714187 5.892548 8.400836 41 H 5.236035 5.956391 7.349309 5.363629 8.099606 6 7 8 9 10 6 C 0.000000 7 C 1.386813 0.000000 8 O 4.886228 6.044333 0.000000 9 Si 5.332116 6.652563 1.635883 0.000000 10 H 4.622472 5.702534 0.968231 2.308078 0.000000 11 C 4.928138 5.352331 3.526705 5.126912 3.121485 12 C 5.316607 5.467765 4.981858 6.416056 4.137378 13 C 4.344608 5.730902 2.941115 1.859316 3.318708 14 C 4.227645 5.553997 3.776087 2.849431 4.275152 15 C 4.350796 5.693058 3.762453 2.833430 3.820932 16 C 4.136147 5.352959 5.016579 4.147031 5.378587 17 C 4.254777 5.489390 5.005106 4.137959 5.021799 18 C 4.148379 5.317774 5.528321 4.658757 5.691813 19 H 4.693977 5.949104 3.781751 2.970944 4.453894 20 H 4.891191 6.179207 3.764090 2.951013 3.648784 21 H 4.542504 5.607689 5.801569 4.994845 6.223232 22 H 4.731334 5.835616 5.781375 4.979642 5.664867 23 H 4.561011 5.546376 6.576942 5.741715 6.700139 24 H 6.126682 6.392650 5.152045 6.538972 4.262450 25 H 5.123512 5.083885 5.673695 6.991098 4.800041 26 C 6.193659 6.423021 4.772334 6.404882 4.272304 27 C 6.031835 6.025177 5.597700 7.168071 4.911922 28 H 2.146346 1.082591 6.974650 7.449889 6.692621 29 H 3.858664 3.382683 5.930623 7.189006 5.279061 30 H 2.138599 3.380164 2.848176 3.359152 2.559017 31 H 6.822124 6.954127 5.481668 7.108870 5.116180 32 H 6.874574 7.238677 4.712603 6.322275 4.198933 33 H 5.700057 5.477986 6.047646 7.584961 5.418907 34 H 4.502026 4.760925 4.048446 5.542476 3.764291 35 H 5.319402 5.943469 2.888216 4.487817 2.730240 36 H 3.383354 2.146841 7.282891 8.218319 6.790787 37 H 1.082884 2.149914 5.097422 5.213212 4.982301 38 H 7.058544 6.985135 6.502270 8.077721 5.794239 39 O 6.280720 7.567513 2.608773 1.637407 3.533145 40 H 6.762173 7.981682 2.695925 2.244690 3.646638 41 H 6.353236 7.669369 2.542606 1.478777 2.886107 11 12 13 14 15 11 C 0.000000 12 C 2.698636 0.000000 13 C 5.892981 6.915820 0.000000 14 C 6.360049 7.657615 1.397647 0.000000 15 C 6.472511 6.959069 1.396916 2.399085 0.000000 16 C 7.286420 8.357776 2.423002 1.388064 2.772234 17 C 7.379803 7.714739 2.425563 2.776877 1.388639 18 C 7.751585 8.382897 2.799631 2.405228 2.402263 19 H 6.269166 7.914894 2.149330 1.083881 3.383660 20 H 6.475808 6.666687 2.154084 3.387887 1.085668 21 H 7.855644 9.082169 3.402033 2.145495 3.855070 22 H 8.006149 8.002064 3.404078 3.859529 2.146722 23 H 8.610667 9.122141 3.882591 3.386835 3.384431 24 H 3.318689 1.091212 7.202022 8.096613 7.174431 25 H 3.556527 1.089702 7.238578 7.943489 7.117033 26 C 1.530095 2.451880 7.301345 7.856394 7.790734 27 C 2.451159 1.531980 7.805663 8.397356 8.060143 28 H 6.381088 6.507411 6.350477 6.001841 6.269939 29 H 3.537830 2.735257 7.094760 7.402888 7.148547 30 H 3.884711 4.541130 2.816822 3.268604 3.008876 31 H 2.180534 3.429057 8.036085 8.467529 8.637793 32 H 2.162432 2.747848 7.429793 8.129150 7.899003 33 H 2.742601 2.167342 8.031689 8.467408 8.303831 34 H 1.091394 3.251930 6.063452 6.303765 6.696175 35 H 1.089146 3.590975 5.500519 5.968679 6.253947 36 H 5.512688 5.121973 7.594058 7.543408 7.556877 37 H 5.735747 6.277484 3.916363 3.580054 3.897546 38 H 3.427850 2.182927 8.793759 9.441577 9.002982 39 O 5.806535 7.574210 2.805831 3.143217 4.062176 40 H 5.578891 7.534805 3.664900 3.982314 4.909864 41 H 5.948384 6.820013 2.716135 3.945718 3.123008 16 17 18 19 20 16 C 0.000000 17 C 2.405371 0.000000 18 C 1.389441 1.388380 0.000000 19 H 2.142304 3.860719 3.385220 0.000000 20 H 3.857783 2.137981 3.380479 4.287776 0.000000 21 H 1.082857 3.386676 2.146513 2.465757 4.940591 22 H 3.387499 1.082654 2.146717 4.943368 2.458765 23 H 2.147004 2.145582 1.082966 4.278762 4.273199 24 H 8.864892 8.023452 8.830568 8.388756 6.727344 25 H 8.481638 7.703923 8.369099 8.301406 6.834153 26 C 8.785638 8.721327 9.183862 7.776888 7.662140 27 C 9.158488 8.843035 9.364862 8.478448 7.875335 28 H 5.570197 5.850881 5.487476 6.401258 6.844012 29 H 7.748436 7.497196 7.792177 7.654314 7.210905 30 H 3.818146 3.592286 3.959854 3.750787 3.343057 31 H 9.406259 9.554689 9.912660 8.271328 8.584255 32 H 9.151390 8.942275 9.522454 8.063623 7.648719 33 H 9.117826 8.958646 9.348459 8.527756 8.238134 34 H 7.113061 7.458131 7.650298 6.152532 6.856959 35 H 7.039698 7.279650 7.631206 5.757948 6.280591 36 H 7.468846 7.473893 7.432081 7.849835 7.872822 37 H 3.222198 3.565785 3.212539 4.133193 4.617651 38 H 10.215688 9.804217 10.384053 9.529409 8.741483 39 O 4.507104 5.194477 5.373546 2.722157 4.392585 40 H 5.355703 6.081030 6.265303 3.439928 5.160807 41 H 5.092653 4.487213 5.312637 4.243521 2.768371 21 22 23 24 25 21 H 0.000000 22 H 4.282086 0.000000 23 H 2.472846 2.473011 0.000000 24 H 9.666261 8.251265 9.609129 0.000000 25 H 9.193884 7.878231 9.007240 1.752464 0.000000 26 C 9.374924 9.264089 10.030150 2.874356 3.411741 27 C 9.774562 9.239603 10.115424 2.165520 2.211226 28 H 5.661647 6.143317 5.514587 7.437797 6.062442 29 H 8.234836 7.806763 8.306602 3.787986 2.295810 30 H 4.577440 4.236780 4.785982 5.098057 4.704096 31 H 9.907615 10.154022 10.749400 3.882595 4.293524 32 H 9.815282 9.462620 10.423633 2.743634 3.810100 33 H 9.641649 9.368919 10.025763 3.049196 2.450291 34 H 7.556243 8.123910 8.437690 4.083320 3.888361 35 H 7.607042 7.995956 8.561377 4.014073 4.507913 36 H 7.717463 7.723681 7.652563 6.134804 4.531802 37 H 3.567883 4.107126 3.551104 7.023866 6.120162 38 H 10.851320 10.149717 11.130924 2.415263 2.700239 39 O 5.094986 6.149292 6.418459 7.753369 8.240088 40 H 5.884647 7.026679 7.310405 7.688232 8.297263 41 H 6.034351 5.106057 6.363025 6.714082 7.390955 26 27 28 29 30 26 C 0.000000 27 C 1.527156 0.000000 28 H 7.445279 7.024212 0.000000 29 H 3.869092 2.954404 4.273209 0.000000 30 H 5.256480 5.420407 4.274543 4.289653 0.000000 31 H 1.091442 2.186349 7.920532 4.409389 6.036540 32 H 1.094063 2.153628 8.290494 4.738304 5.658573 33 H 2.147485 1.092818 6.405982 2.298776 5.471285 34 H 2.171451 2.831462 5.723193 3.175436 3.892285 35 H 2.198626 3.415393 6.950040 4.556055 3.985310 36 H 6.135640 5.370416 2.473235 2.452400 4.935872 37 H 7.087345 7.032719 2.482056 4.941524 2.451503 38 H 2.186252 1.091113 7.959063 3.753752 6.451650 39 O 7.093796 8.084405 8.289009 8.221415 4.533449 40 H 6.768183 7.893874 8.750052 8.323087 4.993209 41 H 7.032957 7.723733 8.490382 7.984193 4.306358 31 32 33 34 35 31 H 0.000000 32 H 1.761127 0.000000 33 H 2.468998 3.047677 0.000000 34 H 2.450349 3.060726 2.684571 0.000000 35 H 2.658595 2.448714 3.795802 1.764837 0.000000 36 H 6.525820 7.071235 4.567479 4.845314 6.376968 37 H 7.710838 7.714183 6.742318 5.334092 5.975769 38 H 2.593654 2.477282 1.760238 3.849438 4.294981 39 O 7.604490 7.023923 8.449774 6.104387 4.968689 40 H 7.187946 6.640283 8.297051 5.919004 4.632309 41 H 7.829278 6.752465 8.291424 6.549034 5.339319 36 37 38 39 40 36 H 0.000000 37 H 4.284483 0.000000 38 H 6.136968 8.072287 0.000000 39 O 9.158691 6.067790 9.000176 0.000000 40 H 9.422463 6.662093 8.764731 0.959928 0.000000 41 H 9.174345 6.249091 8.523602 2.592528 3.076769 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3815921 0.1860298 0.1389069 Leave Link 202 at Thu Mar 1 07:12:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.1312864906 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027462010 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.1285402896 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.80% GePol: Cavity surface area = 391.708 Ang**2 GePol: Cavity volume = 492.386 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145640969 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.1139761928 Hartrees. Leave Link 301 at Thu Mar 1 07:12:06 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40770 LenP2D= 87823. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 07:12:08 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:12:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000133 0.000006 0.000064 Rot= 1.000000 0.000022 -0.000008 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18565175979 Leave Link 401 at Thu Mar 1 07:12:16 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2331 700. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 6.54D-14 for 1067 1001. E= -1403.72283899491 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72283899491 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=7.57D-04 OVMax= 6.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1403.72286572600 Delta-E= -0.000026731092 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72286572600 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=1.96D-04 DE=-2.67D-05 OVMax= 2.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.09D+00 E= -1403.72286697708 Delta-E= -0.000001251077 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72286697708 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.410D+00 0.645D+00 Coeff: -0.547D-01 0.410D+00 0.645D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=7.07D-05 DE=-1.25D-06 OVMax= 7.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.38D-07 CP: 1.00D+00 1.10D+00 8.91D-01 E= -1403.72286715122 Delta-E= -0.000000174140 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72286715122 IErMin= 4 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.721D-01 0.219D+00 0.853D+00 Coeff: 0.672D-03-0.721D-01 0.219D+00 0.853D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=2.92D-05 DE=-1.74D-07 OVMax= 3.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.10D+00 1.02D+00 9.29D-01 E= -1403.72286717684 Delta-E= -0.000000025617 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72286717684 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.542D-01 0.693D-01 0.392D+00 0.589D+00 Coeff: 0.301D-02-0.542D-01 0.693D-01 0.392D+00 0.589D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=4.52D-06 DE=-2.56D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 1.10D+00 1.03D+00 9.92D-01 9.03D-01 E= -1403.72286717915 Delta-E= -0.000000002312 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72286717915 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-03-0.831D-02-0.701D-02 0.121D-01 0.185D+00 0.818D+00 Coeff: 0.923D-03-0.831D-02-0.701D-02 0.121D-01 0.185D+00 0.818D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.34D-06 DE=-2.31D-09 OVMax= 4.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.10D+00 1.04D+00 9.97D-01 9.79D-01 CP: 1.05D+00 E= -1403.72286717950 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72286717950 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04 0.257D-02-0.105D-01-0.376D-01 0.111D-01 0.341D+00 Coeff-Com: 0.693D+00 Coeff: 0.542D-04 0.257D-02-0.105D-01-0.376D-01 0.111D-01 0.341D+00 Coeff: 0.693D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.79D-07 DE=-3.47D-10 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 1.10D+00 1.04D+00 1.00D+00 1.01D+00 CP: 1.13D+00 8.63D-01 E= -1403.72286717943 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72286717950 IErMin= 8 ErrMin= 8.28D-08 ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-04 0.234D-02-0.423D-02-0.198D-01-0.178D-01 0.614D-01 Coeff-Com: 0.336D+00 0.642D+00 Coeff: -0.905D-04 0.234D-02-0.423D-02-0.198D-01-0.178D-01 0.614D-01 Coeff: 0.336D+00 0.642D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=2.86D-07 DE= 6.46D-11 OVMax= 5.60D-07 Error on total polarization charges = 0.00974 SCF Done: E(RM062X) = -1403.72286718 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 KE= 1.398793917357D+03 PE=-6.849246833056D+03 EE= 2.272616072326D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 9359.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57818505D+02 Leave Link 801 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:25:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40770 LenP2D= 87823. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Thu Mar 1 07:25:42 2018, MaxMem= 3087007744 cpu: 235.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:25:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:29:31 2018, MaxMem= 3087007744 cpu: 2741.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18303152D+00-3.21917975D-01 2.07302939D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000204755 -0.000129420 0.000040224 2 6 -0.000020807 -0.000015720 0.000024760 3 6 0.000041190 0.000068546 -0.000007414 4 6 -0.000014726 -0.000096620 0.000058213 5 6 0.000099206 0.000064147 -0.000000160 6 6 0.000043994 -0.000095844 0.000067497 7 6 0.000104580 -0.000019423 0.000035971 8 8 -0.000343658 -0.000196859 -0.000091672 9 14 -0.000215339 0.000097400 -0.000173476 10 1 0.000074376 0.000014658 0.000003854 11 6 0.000093137 -0.000124873 0.000060247 12 6 -0.000200871 0.000025502 0.000018705 13 6 -0.000027477 0.000013347 -0.000048722 14 6 0.000064251 -0.000013984 -0.000024681 15 6 -0.000011607 0.000015665 -0.000053003 16 6 0.000171281 -0.000056969 -0.000012372 17 6 0.000093018 -0.000025930 -0.000039963 18 6 0.000191712 -0.000053668 -0.000010316 19 1 0.000003382 -0.000001390 -0.000001253 20 1 -0.000005856 0.000000998 -0.000002163 21 1 0.000016508 -0.000003035 -0.000002703 22 1 0.000006471 -0.000001267 -0.000002816 23 1 0.000017616 -0.000006658 -0.000007061 24 1 -0.000006265 0.000085843 -0.000129346 25 1 0.000052251 0.000101385 0.000133168 26 6 0.000187609 -0.000177995 -0.000008423 27 6 -0.000025371 0.000112335 -0.000009816 28 1 0.000009130 -0.000000239 0.000000897 29 1 0.000003625 0.000005933 -0.000004383 30 1 -0.000004004 -0.000010690 0.000005585 31 1 -0.000045246 0.000224502 0.000029844 32 1 0.000023253 -0.000092884 0.000211514 33 1 0.000029226 -0.000053610 0.000155689 34 1 0.000005584 0.000013999 -0.000021284 35 1 0.000017544 -0.000006089 0.000015094 36 1 0.000007589 0.000009528 -0.000001432 37 1 0.000003790 -0.000009949 0.000004996 38 1 0.000091158 0.000009031 -0.000054895 39 8 -0.000315867 0.000324652 -0.000154119 40 1 -0.000018125 0.000015309 -0.000011477 41 1 0.000008490 -0.000009661 0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343658 RMS 0.000092769 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:29:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 300 Point Number: 98 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.993692 -0.093174 -1.236382 2 6 1.923045 -0.344409 0.578661 3 6 2.987329 -0.806744 1.353283 4 6 0.711045 -0.065456 1.209109 5 6 2.840731 -0.984865 2.721146 6 6 0.558447 -0.252739 2.576535 7 6 1.624998 -0.710469 3.335614 8 8 -1.153820 -0.100687 -1.997330 9 14 -2.579377 0.620365 -1.645219 10 1 -0.303436 0.356387 -1.923840 11 6 1.909374 -1.844933 -1.887371 12 6 3.811267 0.050546 -1.617924 13 6 -2.799096 1.055078 0.149162 14 6 -3.364532 0.151861 1.053539 15 6 -2.379623 2.297954 0.629451 16 6 -3.507854 0.481869 2.394164 17 6 -2.511763 2.630077 1.971297 18 6 -3.079661 1.721164 2.853889 19 1 -3.707233 -0.813587 0.699612 20 1 -1.947130 3.023168 -0.052964 21 1 -3.955854 -0.225151 3.081185 22 1 -2.179916 3.597498 2.326423 23 1 -3.192278 1.979929 3.899439 24 1 3.907987 0.742722 -2.455946 25 1 4.356861 0.486502 -0.781432 26 6 3.150645 -2.012656 -2.766182 27 6 4.304471 -1.341894 -2.023908 28 1 1.513621 -0.850494 4.403317 29 1 3.941616 -1.029959 0.891488 30 1 -0.127200 0.302978 0.628543 31 1 3.352457 -3.064598 -2.975792 32 1 2.996746 -1.511748 -3.726588 33 1 4.545480 -1.930737 -1.135410 34 1 1.932924 -2.542160 -1.048048 35 1 0.977920 -2.000780 -2.429905 36 1 3.677182 -1.340387 3.309746 37 1 -0.393480 -0.030759 3.042581 38 1 5.207986 -1.285123 -2.632977 39 8 -3.734264 -0.484065 -2.002391 40 1 -3.554051 -1.088678 -2.725875 41 1 -2.712899 1.857455 -2.444320 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11576 NET REACTION COORDINATE UP TO THIS POINT = 11.39046 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. Point Number 99 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:29:31 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.991893 -0.094548 -1.236013 2 6 0 1.922709 -0.344791 0.579200 3 6 0 2.988243 -0.805283 1.353216 4 6 0 0.710690 -0.067539 1.210357 5 6 0 2.842832 -0.983452 2.721179 6 6 0 0.559347 -0.254787 2.577948 7 6 0 1.627075 -0.710813 3.336385 8 8 0 -1.157730 -0.103454 -1.998901 9 14 0 -2.581284 0.621452 -1.646666 10 1 0 -0.305773 0.350987 -1.924002 11 6 0 1.911420 -1.847185 -1.885537 12 6 0 3.809022 0.052980 -1.618229 13 6 0 -2.799570 1.055459 0.148046 14 6 0 -3.363133 0.151530 1.052904 15 6 0 -2.379813 2.298247 0.628255 16 6 0 -3.504226 0.480744 2.393951 17 6 0 -2.509764 2.629605 1.970522 18 6 0 -3.075665 1.719958 2.853615 19 1 0 -3.706064 -0.813884 0.699082 20 1 0 -1.948775 3.023955 -0.054548 21 1 0 -3.950728 -0.226826 3.081382 22 1 0 -2.177705 3.596974 2.325592 23 1 0 -3.186489 1.978075 3.899517 24 1 0 3.903605 0.743192 -2.458701 25 1 0 4.353444 0.493345 -0.782572 26 6 0 3.153599 -2.013146 -2.763146 27 6 0 4.305729 -1.339463 -2.021120 28 1 0 1.516584 -0.850859 4.404178 29 1 0 3.942584 -1.027024 0.890837 30 1 0 -0.128538 0.299495 0.630277 31 1 0 3.356870 -3.063909 -2.973033 32 1 0 2.998974 -1.512531 -3.722700 33 1 0 4.547177 -1.926212 -1.130949 34 1 0 1.935307 -2.543599 -1.045714 35 1 0 0.980797 -2.005087 -2.428857 36 1 0 3.680213 -1.337586 3.309285 37 1 0 -0.392578 -0.034135 3.044621 38 1 0 5.209752 -1.281969 -2.629706 39 8 0 -3.739487 -0.479178 -2.004998 40 1 0 -3.561220 -1.083473 -2.729220 41 1 0 -2.711169 1.859613 -2.444677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833687 0.000000 3 C 2.863907 1.395176 0.000000 4 C 2.761691 1.394352 2.398316 0.000000 5 C 4.144106 2.417144 1.387159 2.769026 0.000000 6 C 4.077274 2.421126 2.775346 1.388622 2.401202 7 C 4.628143 2.797042 2.407210 2.402823 1.389560 8 O 3.240711 4.024172 5.377578 3.713708 6.249644 9 Si 4.647069 5.116059 6.484944 4.412979 7.146665 10 H 2.439488 3.422902 4.788284 3.321531 5.768201 11 C 1.870854 2.886563 3.568562 3.767420 4.778640 12 C 1.862743 2.923199 3.199966 4.197033 4.564885 13 C 5.118229 4.944342 6.197869 3.835565 6.528007 14 C 5.828894 5.330183 6.430058 4.082746 6.525743 15 C 5.320976 5.049728 6.242875 3.935352 6.513517 16 C 6.611727 5.781562 6.699936 4.412146 6.521969 17 C 6.161801 5.516305 6.512111 4.268929 6.501380 18 C 6.760003 5.866847 6.737879 4.497991 6.508038 19 H 6.060425 5.649558 6.726195 4.508453 6.856067 20 H 5.162343 5.170926 6.404608 4.269669 6.835456 21 H 7.346574 6.385303 7.174293 5.025428 6.845048 22 H 6.610440 5.949856 6.856558 4.797419 6.807538 23 H 7.581892 6.521052 7.235886 5.157919 6.819958 24 H 2.418970 3.786357 4.215018 4.930920 5.562166 25 H 2.475510 2.909530 2.848122 4.189989 4.091350 26 C 2.713432 3.933164 4.293101 5.053902 5.588799 27 C 2.742269 3.664672 3.661593 4.998454 4.975562 28 H 5.710489 3.879626 3.387657 3.385786 2.146858 29 H 3.032853 2.154635 1.083389 3.386420 2.135768 30 H 2.852111 2.150658 3.384893 1.084210 3.853162 31 H 3.701014 4.697742 4.894253 5.786299 6.084126 32 H 3.034551 4.585663 5.124963 5.626660 6.467448 33 H 3.145712 3.509036 3.139719 4.863641 4.316535 34 H 2.457084 2.734092 3.144087 3.566569 4.176978 35 H 2.468876 3.562609 4.446734 4.131698 5.570797 36 H 5.005527 3.395265 2.142049 3.851829 1.082815 37 H 4.900325 3.396376 3.858169 2.140758 3.387284 38 H 3.702292 4.688287 4.585412 6.038417 5.858617 39 O 5.795515 6.225480 7.526373 5.505637 8.118987 40 H 5.834785 6.447075 7.722638 5.899289 8.410038 41 H 5.234349 5.956178 7.349079 5.364915 8.100371 6 7 8 9 10 6 C 0.000000 7 C 1.386806 0.000000 8 O 4.890685 6.048910 0.000000 9 Si 5.336546 6.657028 1.635868 0.000000 10 H 4.624170 5.703946 0.968482 2.308250 0.000000 11 C 4.928137 5.351698 3.531732 5.131824 3.122401 12 C 5.316296 5.467401 4.983775 6.415605 4.136889 13 C 4.347815 5.734145 2.940766 1.859302 3.317935 14 C 4.228084 5.555186 3.773902 2.849525 4.271909 15 C 4.354073 5.695926 3.763456 2.833283 3.821973 16 C 4.133701 5.351471 5.014428 4.147073 5.375096 17 C 4.255364 5.489755 5.005389 4.137854 5.021652 18 C 4.145952 5.315776 5.527225 4.658719 5.689641 19 H 4.694300 5.950492 3.778602 2.971170 4.449660 20 H 4.896004 6.183334 3.766556 2.950750 3.652269 21 H 4.538172 5.604565 5.798736 4.994936 6.218797 22 H 4.731934 5.835673 5.782279 4.979502 5.665651 23 H 4.556699 5.542349 6.575710 5.741676 6.697710 24 H 6.127630 6.393727 5.152217 6.536667 4.261290 25 H 5.123277 5.084181 5.675268 6.989530 4.799107 26 C 6.192678 6.421109 4.776877 6.409098 4.273236 27 C 6.030201 6.022728 5.601571 7.170520 4.912536 28 H 2.146328 1.082590 6.979255 7.454726 6.694123 29 H 3.858625 3.382644 5.934372 7.191471 5.279277 30 H 2.138653 3.380225 2.852049 3.362156 2.560938 31 H 6.821341 6.952555 5.485877 7.113566 5.116340 32 H 6.872544 7.235714 4.715418 6.324799 4.198734 33 H 5.696698 5.473689 6.051591 7.587590 5.419012 34 H 4.501428 4.759927 4.053363 5.547818 3.764632 35 H 5.320645 5.943975 2.893850 4.494325 2.731524 36 H 3.383358 2.146847 7.287360 8.222264 6.791661 37 H 1.082882 2.149888 5.101704 5.218085 4.984283 38 H 7.056985 6.982553 6.506278 8.080200 5.795307 39 O 6.287584 7.575224 2.608960 1.637444 3.533571 40 H 6.769921 7.990548 2.696399 2.244765 3.647463 41 H 6.355605 7.671254 2.542738 1.478761 2.886691 11 12 13 14 15 11 C 0.000000 12 C 2.698699 0.000000 13 C 5.895272 6.913624 0.000000 14 C 6.360048 7.654049 1.397662 0.000000 15 C 6.474445 6.956263 1.396896 2.399091 0.000000 16 C 7.284401 8.352495 2.423000 1.388055 2.772239 17 C 7.379546 7.710070 2.425559 2.776889 1.388656 18 C 7.749522 8.377059 2.799623 2.405236 2.402261 19 H 6.269297 7.911884 2.149376 1.083890 3.383684 20 H 6.479323 6.665135 2.154036 3.387872 1.085663 21 H 7.852428 9.076252 3.402040 2.145494 3.855075 22 H 8.005836 7.997157 3.404073 3.859540 2.146740 23 H 8.607447 9.115300 3.882584 3.386838 3.384434 24 H 3.317736 1.091665 7.198973 8.092399 7.171390 25 H 3.557822 1.090247 7.235167 7.939229 7.112303 26 C 1.529951 2.451387 7.302850 7.855945 7.791558 27 C 2.451302 1.532298 7.805525 8.395483 8.059069 28 H 6.380367 6.507041 6.354361 6.003954 6.273467 29 H 3.536460 2.734896 7.095429 7.401942 7.148362 30 H 3.885741 4.541027 2.817524 3.265442 3.010524 31 H 2.179998 3.428547 8.038165 8.467920 8.638954 32 H 2.161003 2.745142 7.429695 8.127232 7.898366 33 H 2.742784 2.167836 8.031244 8.465177 8.302050 34 H 1.091268 3.252815 6.066082 6.304077 6.698202 35 H 1.089123 3.590490 5.504412 5.970208 6.257660 36 H 5.511307 5.121587 7.596558 7.544365 7.558513 37 H 5.736029 6.277197 3.920583 3.581285 3.902299 38 H 3.428156 2.183397 8.793676 9.439857 9.001875 39 O 5.815364 7.577122 2.806093 3.144870 4.061628 40 H 5.589709 7.539649 3.665216 3.983584 4.909623 41 H 5.951581 6.816145 2.716007 3.946604 3.121715 16 17 18 19 20 16 C 0.000000 17 C 2.405380 0.000000 18 C 1.389463 1.388365 0.000000 19 H 2.142284 3.860739 3.385228 0.000000 20 H 3.857784 2.138019 3.380489 4.287777 0.000000 21 H 1.082857 3.386677 2.146527 2.465735 4.940592 22 H 3.387510 1.082654 2.146702 4.943387 2.458826 23 H 2.147018 2.145570 1.082967 4.278759 4.273223 24 H 8.859632 8.019219 8.825247 8.384697 6.725488 25 H 8.475461 7.697191 8.361704 8.298181 6.830225 26 C 8.783040 8.719887 9.180839 7.776904 7.664406 27 C 9.154311 8.839550 9.359919 8.477297 7.875636 28 H 5.569804 5.852161 5.486538 6.403527 6.848586 29 H 7.745172 7.494627 7.788082 7.654019 7.211955 30 H 3.812960 3.591087 3.955566 3.747404 3.347377 31 H 9.404452 9.553650 9.910233 8.272368 8.586589 32 H 9.147578 8.939589 9.518306 8.062121 7.649527 33 H 9.112818 8.954049 9.342324 8.526562 8.237729 34 H 7.111010 7.457772 7.648040 6.153153 6.860478 35 H 7.039479 7.281408 7.631209 5.759308 6.285777 36 H 7.467283 7.473065 7.429542 7.851401 7.875526 37 H 3.220376 3.568147 3.211273 4.133854 4.623690 38 H 10.211646 9.800685 10.379138 9.528468 8.741678 39 O 4.508609 5.194373 5.374289 2.724921 4.391224 40 H 5.356950 6.081125 6.266023 3.441935 5.159924 41 H 5.093383 4.486361 5.312652 4.245071 2.765801 21 22 23 24 25 21 H 0.000000 22 H 4.282087 0.000000 23 H 2.472851 2.472998 0.000000 24 H 9.660435 8.247173 9.603193 0.000000 25 H 9.187385 7.870775 8.998720 1.753336 0.000000 26 C 9.371282 9.262371 10.025849 2.872733 3.412448 27 C 9.769471 9.235650 10.109072 2.165787 2.212570 28 H 5.659568 6.144226 5.511484 7.438950 6.062757 29 H 8.230624 7.803705 8.300991 3.788744 2.297960 30 H 4.571002 4.236336 4.780860 5.098709 4.703390 31 H 9.904846 10.152552 10.745655 3.880396 4.294804 32 H 9.810552 9.459750 10.418372 2.739405 3.808213 33 H 9.635664 9.363615 10.017916 3.050053 2.452173 34 H 7.552865 8.123374 8.434076 4.083347 3.890971 35 H 7.605582 7.997749 8.560384 4.012074 4.508566 36 H 7.714725 7.722223 7.648109 6.135895 4.533083 37 H 3.563553 4.109578 3.547643 7.024812 6.119671 38 H 10.846393 10.145619 11.124546 2.415893 2.701279 39 O 5.097016 6.148836 6.419283 7.753508 8.242309 40 H 5.886311 7.026509 7.311201 7.689831 8.301669 41 H 6.035484 5.104750 6.363078 6.708340 7.384987 26 27 28 29 30 26 C 0.000000 27 C 1.527041 0.000000 28 H 7.443203 7.021575 0.000000 29 H 3.866074 2.951099 4.273181 0.000000 30 H 5.257001 5.420223 4.274584 4.289706 0.000000 31 H 1.090630 2.186364 7.918806 4.406978 6.036920 32 H 1.093284 2.152426 8.287427 4.734009 5.658019 33 H 2.147949 1.093149 6.401445 2.293837 5.469735 34 H 2.171448 2.832006 5.722065 3.174805 3.892504 35 H 2.198382 3.415330 6.950516 4.555124 3.987483 36 H 6.132547 5.366982 2.473253 2.452383 4.935960 37 H 7.086750 7.031338 2.482002 4.941482 2.451548 38 H 2.186365 1.091302 7.956184 3.750324 6.451811 39 O 7.102287 8.091097 8.297106 8.228014 4.537616 40 H 6.778956 7.902900 8.759200 8.331571 4.998213 41 H 7.035282 7.723364 8.492784 7.983154 4.308050 31 32 33 34 35 31 H 0.000000 32 H 1.759792 0.000000 33 H 2.470720 3.047169 0.000000 34 H 2.450739 3.059533 2.685199 0.000000 35 H 2.657622 2.447382 3.796031 1.764701 0.000000 36 H 6.523210 7.067072 4.562213 4.844087 6.376416 37 H 7.710387 7.712647 6.739178 5.333602 5.977439 38 H 2.593522 2.476961 1.760775 3.850030 4.295032 39 O 7.614211 7.030304 8.457344 6.114356 4.978868 40 H 7.200107 6.648852 8.307273 5.931102 4.644298 41 H 7.832070 6.753549 8.291075 6.552489 5.344789 36 37 38 39 40 36 H 0.000000 37 H 4.284467 0.000000 38 H 6.133042 8.071009 0.000000 39 O 9.166811 6.074415 9.006865 0.000000 40 H 9.432204 6.669232 8.773783 0.959922 0.000000 41 H 9.174962 6.252563 8.523190 2.592432 3.076575 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3813591 0.1860550 0.1388861 Leave Link 202 at Thu Mar 1 07:29:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.0305384033 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027459068 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.0277924965 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3471 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 391.747 Ang**2 GePol: Cavity volume = 492.452 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145655047 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.0132269918 Hartrees. Leave Link 301 at Thu Mar 1 07:29:32 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 07:29:35 2018, MaxMem= 3087007744 cpu: 30.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:29:35 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000118 0.000040 0.000061 Rot= 1.000000 0.000019 -0.000009 -0.000025 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18565041855 Leave Link 401 at Thu Mar 1 07:29:42 2018, MaxMem= 3087007744 cpu: 86.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2054 949. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-14 for 1592 1004. E= -1403.72286517048 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72286517048 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=7.63D-04 OVMax= 8.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1403.72289191971 Delta-E= -0.000026749230 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72289191971 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.109D+01 Coeff: -0.886D-01 0.109D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.04D-04 DE=-2.67D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.08D+00 E= -1403.72289308569 Delta-E= -0.000001165975 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72289308569 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.494D+00 0.570D+00 Coeff: -0.633D-01 0.494D+00 0.570D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.88D-05 DE=-1.17D-06 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.49D-07 CP: 1.00D+00 1.09D+00 7.38D-01 E= -1403.72289343407 Delta-E= -0.000000348386 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72289343407 IErMin= 4 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03-0.674D-01 0.144D+00 0.924D+00 Coeff: -0.151D-03-0.674D-01 0.144D+00 0.924D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=1.76D-05 DE=-3.48D-07 OVMax= 3.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.09D+00 8.50D-01 1.04D+00 E= -1403.72289346052 Delta-E= -0.000000026441 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72289346052 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.563D-01 0.403D-01 0.428D+00 0.586D+00 Coeff: 0.301D-02-0.563D-01 0.403D-01 0.428D+00 0.586D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=3.94D-06 DE=-2.64D-08 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 1.09D+00 8.59D-01 1.08D+00 8.69D-01 E= -1403.72289346371 Delta-E= -0.000000003191 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72289346371 IErMin= 6 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.124D-01-0.310D-02 0.360D-01 0.208D+00 0.770D+00 Coeff: 0.115D-02-0.124D-01-0.310D-02 0.360D-01 0.208D+00 0.770D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=1.95D-06 DE=-3.19D-09 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.09D+00 8.66D-01 1.10D+00 9.40D-01 CP: 9.90D-01 E= -1403.72289346416 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72289346416 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-04 0.223D-02-0.613D-02-0.398D-01 0.715D-02 0.308D+00 Coeff-Com: 0.729D+00 Coeff: 0.816D-04 0.223D-02-0.613D-02-0.398D-01 0.715D-02 0.308D+00 Coeff: 0.729D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.24D-07 DE=-4.51D-10 OVMax= 1.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.09D+00 8.66D-01 1.10D+00 9.73D-01 CP: 1.10D+00 9.26D-01 E= -1403.72289346402 Delta-E= 0.000000000139 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72289346416 IErMin= 8 ErrMin= 6.54D-08 ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-04 0.242D-02-0.249D-02-0.226D-01-0.189D-01 0.590D-01 Coeff-Com: 0.325D+00 0.658D+00 Coeff: -0.870D-04 0.242D-02-0.249D-02-0.226D-01-0.189D-01 0.590D-01 Coeff: 0.325D+00 0.658D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=1.85D-07 DE= 1.39D-10 OVMax= 5.56D-07 Error on total polarization charges = 0.00973 SCF Done: E(RM062X) = -1403.72289346 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 KE= 1.398793274417D+03 PE=-6.849043740643D+03 EE= 2.272514345770D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 07:42:52 2018, MaxMem= 3087007744 cpu: 9412.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:42:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57915340D+02 Leave Link 801 at Thu Mar 1 07:42:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:42:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:42:53 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:42:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:42:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Thu Mar 1 07:43:13 2018, MaxMem= 3087007744 cpu: 236.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:43:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:47:01 2018, MaxMem= 3087007744 cpu: 2735.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18771571D+00-3.22611727D-01 2.08083454D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000224812 -0.000173322 0.000045262 2 6 -0.000018352 -0.000018786 0.000025757 3 6 0.000045872 0.000071528 -0.000000223 4 6 -0.000014842 -0.000099956 0.000060797 5 6 0.000094870 0.000072402 0.000005093 6 6 0.000041078 -0.000095088 0.000064392 7 6 0.000099967 -0.000013895 0.000037147 8 8 -0.000141436 -0.000126649 -0.000082495 9 14 -0.000207006 0.000092675 -0.000170732 10 1 -0.000129643 -0.000058881 -0.000009750 11 6 0.000066309 -0.000039698 0.000108434 12 6 -0.000012256 0.000213449 0.000005594 13 6 -0.000022592 0.000010818 -0.000047980 14 6 0.000067417 -0.000013068 -0.000023897 15 6 -0.000007699 0.000016991 -0.000048722 16 6 0.000170232 -0.000056423 -0.000016782 17 6 0.000091489 -0.000027419 -0.000039064 18 6 0.000188258 -0.000052947 -0.000014483 19 1 0.000003769 -0.000001473 -0.000000393 20 1 -0.000005941 0.000000186 -0.000000005 21 1 0.000016197 -0.000003510 -0.000003165 22 1 0.000006561 -0.000001296 -0.000002559 23 1 0.000017543 -0.000006210 -0.000006681 24 1 -0.000014127 -0.000072248 0.000114518 25 1 -0.000083876 -0.000082876 -0.000151488 26 6 0.000110028 0.000126724 0.000337010 27 6 0.000069312 0.000169965 0.000215142 28 1 0.000009315 -0.000000563 0.000001737 29 1 -0.000002457 0.000011104 0.000002170 30 1 -0.000001941 -0.000010609 0.000004821 31 1 0.000096689 -0.000283856 -0.000001283 32 1 -0.000014760 0.000104556 -0.000272975 33 1 -0.000004404 0.000042678 -0.000048768 34 1 0.000008533 -0.000029362 0.000042593 35 1 0.000001581 -0.000014603 -0.000001808 36 1 0.000009146 0.000008376 -0.000000146 37 1 0.000004811 -0.000010544 0.000004310 38 1 -0.000015249 0.000008027 0.000021225 39 8 -0.000290638 0.000336257 -0.000140450 40 1 -0.000013398 0.000010569 -0.000014933 41 1 0.000006453 -0.000003022 0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337010 RMS 0.000095658 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:47:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 300 Point Number: 99 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.991893 -0.094548 -1.236013 2 6 1.922709 -0.344791 0.579200 3 6 2.988243 -0.805283 1.353216 4 6 0.710690 -0.067539 1.210357 5 6 2.842832 -0.983452 2.721179 6 6 0.559347 -0.254787 2.577948 7 6 1.627075 -0.710813 3.336385 8 8 -1.157730 -0.103454 -1.998901 9 14 -2.581284 0.621452 -1.646666 10 1 -0.305773 0.350987 -1.924002 11 6 1.911420 -1.847185 -1.885537 12 6 3.809022 0.052980 -1.618229 13 6 -2.799570 1.055459 0.148046 14 6 -3.363133 0.151530 1.052904 15 6 -2.379813 2.298247 0.628255 16 6 -3.504226 0.480744 2.393951 17 6 -2.509764 2.629605 1.970522 18 6 -3.075665 1.719958 2.853615 19 1 -3.706064 -0.813884 0.699082 20 1 -1.948775 3.023955 -0.054548 21 1 -3.950728 -0.226826 3.081382 22 1 -2.177705 3.596974 2.325592 23 1 -3.186489 1.978075 3.899517 24 1 3.903605 0.743192 -2.458701 25 1 4.353444 0.493345 -0.782572 26 6 3.153599 -2.013146 -2.763146 27 6 4.305729 -1.339463 -2.021120 28 1 1.516584 -0.850859 4.404178 29 1 3.942584 -1.027024 0.890837 30 1 -0.128538 0.299495 0.630277 31 1 3.356870 -3.063909 -2.973033 32 1 2.998974 -1.512531 -3.722700 33 1 4.547177 -1.926212 -1.130949 34 1 1.935307 -2.543599 -1.045714 35 1 0.980797 -2.005087 -2.428857 36 1 3.680213 -1.337586 3.309285 37 1 -0.392578 -0.034135 3.044621 38 1 5.209752 -1.281969 -2.629706 39 8 -3.739487 -0.479178 -2.004998 40 1 -3.561220 -1.083473 -2.729220 41 1 -2.711169 1.859613 -2.444677 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11571 NET REACTION COORDINATE UP TO THIS POINT = 11.50617 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. Point Number100 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:47:02 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.990005 -0.095708 -1.235686 2 6 0 1.922278 -0.345313 0.579729 3 6 0 2.989092 -0.803788 1.353212 4 6 0 0.710249 -0.069826 1.211627 5 6 0 2.844907 -0.981909 2.721289 6 6 0 0.560186 -0.256938 2.579388 7 6 0 1.629123 -0.711093 3.337228 8 8 0 -1.161551 -0.106252 -2.000340 9 14 0 -2.583162 0.622543 -1.648094 10 1 0 -0.309186 0.346857 -1.925032 11 6 0 1.913159 -1.848876 -1.884089 12 6 0 3.806754 0.055397 -1.618113 13 6 0 -2.799970 1.055852 0.146930 14 6 0 -3.361640 0.151185 1.052234 15 6 0 -2.379925 2.298539 0.627094 16 6 0 -3.500534 0.479583 2.393675 17 6 0 -2.507710 2.629104 1.969760 18 6 0 -3.071635 1.718716 2.853298 19 1 0 -3.704751 -0.814214 0.698524 20 1 0 -1.950312 3.024751 -0.056037 21 1 0 -3.945507 -0.228571 3.081477 22 1 0 -2.175418 3.596403 2.324801 23 1 0 -3.180673 1.976166 3.899533 24 1 0 3.900154 0.744863 -2.458772 25 1 0 4.350110 0.497107 -0.783201 26 6 0 3.156685 -2.014573 -2.760246 27 6 0 4.306622 -1.336286 -2.018749 28 1 0 1.519566 -0.851057 4.405120 29 1 0 3.943524 -1.023982 0.890345 30 1 0 -0.129978 0.295687 0.632000 31 1 0 3.363373 -3.066669 -2.965283 32 1 0 3.002303 -1.518166 -3.723107 33 1 0 4.548966 -1.920997 -1.127561 34 1 0 1.937158 -2.544453 -1.043485 35 1 0 0.983386 -2.008956 -2.428231 36 1 0 3.683282 -1.334505 3.308906 37 1 0 -0.391752 -0.037678 3.046673 38 1 0 5.210950 -1.277913 -2.626868 39 8 0 -3.744451 -0.474298 -2.007503 40 1 0 -3.568048 -1.078260 -2.732467 41 1 0 -2.709277 1.861714 -2.445097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833746 0.000000 3 C 2.863904 1.395194 0.000000 4 C 2.761845 1.394346 2.398306 0.000000 5 C 4.144136 2.417184 1.387138 2.769069 0.000000 6 C 4.077398 2.421104 2.775273 1.388632 2.401182 7 C 4.628226 2.797058 2.407161 2.402859 1.389551 8 O 3.243010 4.027892 5.381516 3.717755 6.253981 9 Si 4.647562 5.118490 6.487857 4.416327 7.150505 10 H 2.440767 3.425254 4.790565 3.324380 5.770809 11 C 1.870810 2.886379 3.567907 3.767687 4.778001 12 C 1.862702 2.922726 3.199303 4.196600 4.564161 13 C 5.116795 4.944716 6.198921 3.836975 6.530271 14 C 5.825431 5.328186 6.429181 4.080997 6.526169 15 C 5.319648 5.049866 6.243238 3.937005 6.515049 16 C 6.606757 5.777347 6.696630 4.407923 6.519809 17 C 6.158647 5.513995 6.509971 4.267816 6.500364 18 C 6.755155 5.862465 6.733922 4.494065 6.505096 19 H 6.057035 5.647782 6.725791 4.506619 6.856947 20 H 5.162842 5.172860 6.406357 4.273402 6.838201 21 H 7.340698 6.379912 7.169828 5.019722 6.841563 22 H 6.607534 5.947563 6.854038 4.796610 6.806013 23 H 7.576216 6.515403 7.230346 5.152689 6.815137 24 H 2.418919 3.785890 4.214211 4.930623 5.561324 25 H 2.475130 2.908886 2.847624 4.189193 4.090792 26 C 2.714308 3.932636 4.291227 5.053995 5.586666 27 C 2.742068 3.663225 3.659175 4.997314 4.972943 28 H 5.710565 3.879635 3.387607 3.385810 2.146844 29 H 3.032810 2.154648 1.083361 3.386399 2.135670 30 H 2.852327 2.150667 3.384906 1.084227 3.853223 31 H 3.701925 4.695705 4.889797 5.785041 6.078827 32 H 3.038979 4.588729 5.126356 5.630523 6.468585 33 H 3.145100 3.506724 3.136175 4.861520 4.312696 34 H 2.456845 2.733361 3.143348 3.565755 4.176012 35 H 2.469000 3.563293 4.446864 4.133206 5.571144 36 H 5.005509 3.395297 2.142032 3.851871 1.082815 37 H 4.900483 3.396349 3.858088 2.140756 3.387242 38 H 3.702361 4.686936 4.582846 6.037369 5.855643 39 O 5.798536 6.230749 7.532833 5.510967 8.126426 40 H 5.839325 6.453800 7.730730 5.905645 8.418951 41 H 5.232345 5.955825 7.348705 5.366157 8.101031 6 7 8 9 10 6 C 0.000000 7 C 1.386797 0.000000 8 O 4.894997 6.053374 0.000000 9 Si 5.340949 6.661485 1.635909 0.000000 10 H 4.627113 5.706810 0.968248 2.307307 0.000000 11 C 4.928228 5.351390 3.536114 5.136197 3.124378 12 C 5.315710 5.466716 4.985608 6.415106 4.137646 13 C 4.350967 5.737331 2.940353 1.859268 3.316581 14 C 4.228414 5.556298 3.771588 2.849558 4.268475 15 C 4.357311 5.698700 3.764421 2.833152 3.822351 16 C 4.131149 5.349896 5.012127 4.147036 5.371550 17 C 4.255921 5.490016 5.005598 4.137735 5.021112 18 C 4.143471 5.313689 5.526005 4.658619 5.687316 19 H 4.694453 5.951773 3.775307 2.971339 4.445334 20 H 4.900770 6.187337 3.769037 2.950550 3.654799 21 H 4.533670 5.601316 5.795709 4.994920 6.214425 22 H 4.732502 5.835586 5.783116 4.979357 5.665991 23 H 4.552313 5.538203 6.574330 5.741557 6.695195 24 H 6.127157 6.393043 5.153195 6.534949 4.261670 25 H 5.122413 5.083449 5.676609 6.988136 4.799521 26 C 6.192155 6.419633 4.781873 6.413822 4.276236 27 C 6.028569 6.020495 5.604841 7.172414 4.914004 28 H 2.146319 1.082583 6.983770 7.459577 6.697026 29 H 3.858523 3.382541 5.938020 7.193911 5.281202 30 H 2.138700 3.380281 2.855681 3.365083 2.563815 31 H 6.818785 6.948237 5.492733 7.120853 5.120739 32 H 6.875760 7.237770 4.722193 6.331329 4.204443 33 H 5.693939 5.470255 6.055168 7.589981 5.420403 34 H 4.500443 4.758859 4.057388 5.552361 3.766014 35 H 5.322116 5.944909 2.898988 4.500408 2.733826 36 H 3.383353 2.146861 7.291715 8.226191 6.794181 37 H 1.082874 2.149848 5.105844 5.222932 4.987238 38 H 7.055289 6.980057 6.509539 8.081950 5.796926 39 O 6.294181 7.582712 2.609000 1.637323 3.533007 40 H 6.777366 7.999162 2.696671 2.244682 3.647340 41 H 6.357949 7.673092 2.542863 1.478737 2.885428 11 12 13 14 15 11 C 0.000000 12 C 2.698648 0.000000 13 C 5.897125 6.911230 0.000000 14 C 6.359697 7.650216 1.397666 0.000000 15 C 6.475929 6.953247 1.396877 2.399091 0.000000 16 C 7.282105 8.346905 2.422960 1.388021 2.772214 17 C 7.378926 7.705145 2.425540 2.776893 1.388652 18 C 7.747175 8.370925 2.799574 2.405222 2.402215 19 H 6.269077 7.908586 2.149426 1.083896 3.383711 20 H 6.482317 6.663405 2.153991 3.387845 1.085642 21 H 7.848962 9.069969 3.401994 2.145447 3.855039 22 H 8.005141 7.991976 3.404054 3.859544 2.146738 23 H 8.603973 9.108123 3.882517 3.386801 3.384372 24 H 3.317513 1.091236 7.195698 8.087847 7.167696 25 H 3.557292 1.089689 7.231943 7.934707 7.108267 26 C 1.530184 2.451904 7.304857 7.855831 7.793013 27 C 2.451438 1.532044 7.804880 8.393197 8.057441 28 H 6.380024 6.506321 6.358213 6.006040 6.276899 29 H 3.535578 2.734250 7.095991 7.400855 7.148038 30 H 3.886420 4.540771 2.818156 3.262073 3.012258 31 H 2.180624 3.429103 8.041632 8.468815 8.641533 32 H 2.162774 2.748498 7.434321 8.129599 7.903155 33 H 2.743176 2.167407 8.030743 8.463046 8.300170 34 H 1.091337 3.253430 6.067922 6.303631 6.699448 35 H 1.089125 3.590160 5.508021 5.971524 6.261101 36 H 5.510454 5.120800 7.598977 7.545248 7.560000 37 H 5.736329 6.276651 3.924772 3.582415 3.907058 38 H 3.428286 2.183361 8.792910 9.437553 9.000036 39 O 5.823508 7.579769 2.806241 3.146389 4.060992 40 H 5.599752 7.544181 3.665420 3.984733 4.909283 41 H 5.954001 6.812147 2.715924 3.947507 3.120520 16 17 18 19 20 16 C 0.000000 17 C 2.405378 0.000000 18 C 1.389481 1.388329 0.000000 19 H 2.142231 3.860750 3.385207 0.000000 20 H 3.857739 2.138008 3.380431 4.287782 0.000000 21 H 1.082846 3.386662 2.146543 2.465645 4.940536 22 H 3.387512 1.082654 2.146677 4.943398 2.458831 23 H 2.147016 2.145514 1.082948 4.278707 4.273154 24 H 8.853632 8.013924 8.818861 8.380562 6.723019 25 H 8.469088 7.691157 8.354565 8.294327 6.827377 26 C 8.780790 8.719063 9.178306 7.777098 7.667396 27 C 9.149784 8.835590 9.354601 8.475744 7.875285 28 H 5.569373 5.853328 5.485528 6.405755 6.853018 29 H 7.741751 7.491902 7.783831 7.653555 7.212848 30 H 3.807619 3.589993 3.951268 3.743703 3.351835 31 H 9.402529 9.553329 9.907831 8.273778 8.590946 32 H 9.148382 8.942529 9.519413 8.064176 7.655971 33 H 9.108037 8.949497 9.336397 8.525456 8.237063 34 H 7.108260 7.456688 7.645099 6.153004 6.863200 35 H 7.039115 7.282972 7.631074 5.760437 6.290636 36 H 7.465639 7.472074 7.426886 7.852886 7.878029 37 H 3.218461 3.570539 3.209998 4.134341 4.629729 38 H 10.207085 9.796503 10.373679 9.526960 8.741039 39 O 4.509962 5.194156 5.374885 2.727582 4.389818 40 H 5.358056 6.081102 6.266600 3.443851 5.158977 41 H 5.094123 4.485585 5.312696 4.246636 2.763384 21 22 23 24 25 21 H 0.000000 22 H 4.282079 0.000000 23 H 2.472863 2.472951 0.000000 24 H 9.653825 8.241749 9.595950 0.000000 25 H 9.180393 7.864339 8.990456 1.752536 0.000000 26 C 9.367853 9.261322 10.022014 2.873694 3.411966 27 C 9.764065 9.231181 10.102376 2.165645 2.211290 28 H 5.657432 6.144960 5.508272 7.438224 6.062029 29 H 8.226211 7.800453 8.295196 3.787780 2.297778 30 H 4.564323 4.236051 4.775722 5.098685 4.702611 31 H 9.901405 10.151833 10.741528 3.882327 4.293674 32 H 9.810070 9.462811 10.418454 2.743352 3.810638 33 H 9.629973 9.358304 10.010338 3.049572 2.450583 34 H 7.548799 8.122114 8.429805 4.083625 3.891167 35 H 7.603989 7.999338 8.559275 4.011481 4.507916 36 H 7.711889 7.720536 7.643511 6.134894 4.532638 37 H 3.559048 4.112069 3.544153 7.024440 6.118757 38 H 10.840988 10.140829 11.117656 2.416208 2.700157 39 O 5.098875 6.148279 6.419945 7.754353 8.244057 40 H 5.887817 7.026226 7.311840 7.692381 8.305339 41 H 6.036603 5.103536 6.363147 6.703143 7.379634 26 27 28 29 30 26 C 0.000000 27 C 1.527169 0.000000 28 H 7.441532 7.019204 0.000000 29 H 3.863574 2.948254 4.273069 0.000000 30 H 5.258021 5.419707 4.274629 4.289718 0.000000 31 H 1.091634 2.186291 7.914000 4.401705 6.037332 32 H 1.094237 2.153872 8.289247 4.734348 5.662879 33 H 2.147759 1.093085 6.397858 2.289790 5.468296 34 H 2.171471 2.832873 5.720950 3.174434 3.891876 35 H 2.198520 3.415268 6.951468 4.554727 3.989483 36 H 6.129797 5.363998 2.473271 2.452262 4.936021 37 H 7.086595 7.029908 2.481955 4.941373 2.451593 38 H 2.186427 1.091341 7.953450 3.747217 6.451507 39 O 7.110889 8.097094 8.305032 8.234357 4.541396 40 H 6.789660 7.911156 8.768157 8.339749 5.002769 41 H 7.038070 7.722164 8.495158 7.981991 4.309728 31 32 33 34 35 31 H 0.000000 32 H 1.761400 0.000000 33 H 2.468890 3.048163 0.000000 34 H 2.449511 3.060747 2.686505 0.000000 35 H 2.659232 2.448183 3.796425 1.764642 0.000000 36 H 6.516762 7.067296 4.558028 4.843163 6.376446 37 H 7.708396 7.716306 6.736603 5.332648 5.979258 38 H 2.593784 2.477415 1.760597 3.850836 4.294901 39 O 7.626197 7.039293 8.464515 6.123361 4.988450 40 H 7.214746 6.659158 8.316961 5.942194 4.655567 41 H 7.838152 6.758627 8.290169 6.555012 5.349592 36 37 38 39 40 36 H 0.000000 37 H 4.284440 0.000000 38 H 6.129469 8.069543 0.000000 39 O 9.174714 6.080784 9.012692 0.000000 40 H 9.441696 6.676086 8.781903 0.959927 0.000000 41 H 9.175466 6.256050 8.521754 2.592302 3.076283 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3811205 0.1860859 0.1388686 Leave Link 202 at Thu Mar 1 07:47:02 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.9298699058 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027455144 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.9271243914 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 391.792 Ang**2 GePol: Cavity volume = 492.523 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145673241 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.9125570673 Hartrees. Leave Link 301 at Thu Mar 1 07:47:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 07:47:05 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:47:05 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000134 0.000001 0.000068 Rot= 1.000000 0.000025 -0.000007 -0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18566197680 Leave Link 401 at Thu Mar 1 07:47:13 2018, MaxMem= 3087007744 cpu: 85.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2062 317. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-14 for 1044 1004. E= -1403.72288947013 DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72288947013 IErMin= 1 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=8.02D-04 OVMax= 7.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72291745788 Delta-E= -0.000027987752 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72291745788 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-01 0.110D+01 Coeff: -0.981D-01 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.78D-04 DE=-2.80D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.09D+00 E= -1403.72291877488 Delta-E= -0.000001317000 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72291877488 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.409D+00 0.646D+00 Coeff: -0.547D-01 0.409D+00 0.646D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=5.66D-05 DE=-1.32D-06 OVMax= 8.39D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-07 CP: 1.00D+00 1.10D+00 9.18D-01 E= -1403.72291897732 Delta-E= -0.000000202435 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72291897732 IErMin= 4 ErrMin= 3.79D-06 ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.718D-01 0.199D+00 0.872D+00 Coeff: 0.677D-03-0.718D-01 0.199D+00 0.872D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=2.72D-05 DE=-2.02D-07 OVMax= 3.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.10D+00 1.05D+00 9.49D-01 E= -1403.72291900323 Delta-E= -0.000000025906 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72291900323 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.540D-01 0.638D-01 0.410D+00 0.578D+00 Coeff: 0.293D-02-0.540D-01 0.638D-01 0.410D+00 0.578D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=5.97D-06 DE=-2.59D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.02D+00 8.80D-01 E= -1403.72291900586 Delta-E= -0.000000002632 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72291900586 IErMin= 6 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.954D-02-0.601D-02 0.200D-01 0.205D+00 0.789D+00 Coeff: 0.100D-02-0.954D-02-0.601D-02 0.200D-01 0.205D+00 0.789D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=1.30D-06 DE=-2.63D-09 OVMax= 4.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.02D+00 9.68D-01 CP: 1.01D+00 E= -1403.72291900619 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72291900619 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-04 0.227D-02-0.928D-02-0.368D-01 0.167D-01 0.309D+00 Coeff-Com: 0.718D+00 Coeff: 0.724D-04 0.227D-02-0.928D-02-0.368D-01 0.167D-01 0.309D+00 Coeff: 0.718D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=8.67D-07 DE=-3.37D-10 OVMax= 2.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.10D+00 1.06D+00 1.03D+00 1.00D+00 CP: 1.10D+00 8.75D-01 E= -1403.72291900613 Delta-E= 0.000000000063 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72291900619 IErMin= 8 ErrMin= 7.47D-08 ErrMax= 7.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.235D-02-0.389D-02-0.207D-01-0.173D-01 0.534D-01 Coeff-Com: 0.358D+00 0.628D+00 Coeff: -0.882D-04 0.235D-02-0.389D-02-0.207D-01-0.173D-01 0.534D-01 Coeff: 0.358D+00 0.628D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=3.48D-07 DE= 6.28D-11 OVMax= 5.32D-07 Error on total polarization charges = 0.00973 SCF Done: E(RM062X) = -1403.72291901 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 KE= 1.398792755621D+03 PE=-6.848841619999D+03 EE= 2.272413388305D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 08:00:19 2018, MaxMem= 3087007744 cpu: 9363.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:00:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57998503D+02 Leave Link 801 at Thu Mar 1 08:00:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Thu Mar 1 08:00:25 2018, MaxMem= 3087007744 cpu: 65.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:00:26 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 379 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Mar 1 08:54:56 2018, MaxMem= 3087007744 cpu: 39107.9 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.06D-01 6.95D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.55D-02 2.64D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 2.93D-04 2.13D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.37D-06 1.62D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-08 1.27D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.03D-11 8.78D-07. 101 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 4.32D-13 4.73D-08. 19 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.82D-15 3.14D-09. 19 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 3.92D-15 5.96D-09. 18 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 6.32D-15 5.61D-09. 8 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 2.23D-15 3.55D-09. 8 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 3.01D-15 4.21D-09. 8 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 2.28D-15 3.08D-09. 8 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 2.50D-15 3.41D-09. 8 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 7.21D-15 4.91D-09. 7 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 5.65D-15 5.28D-09. 7 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 4.47D-15 3.83D-09. 5 vectors produced by pass 17 Test12= 5.48D-14 1.00D-09 XBig12= 2.93D-15 4.24D-09. 4 vectors produced by pass 18 Test12= 5.48D-14 1.00D-09 XBig12= 3.01D-15 3.00D-09. 4 vectors produced by pass 19 Test12= 5.48D-14 1.00D-09 XBig12= 3.42D-15 4.39D-09. 3 vectors produced by pass 20 Test12= 5.48D-14 1.00D-09 XBig12= 1.27D-15 1.77D-09. 3 vectors produced by pass 21 Test12= 5.48D-14 1.00D-09 XBig12= 1.66D-15 2.98D-09. 3 vectors produced by pass 22 Test12= 5.48D-14 1.00D-09 XBig12= 3.14D-15 4.09D-09. 3 vectors produced by pass 23 Test12= 5.48D-14 1.00D-09 XBig12= 2.80D-15 2.87D-09. 3 vectors produced by pass 24 Test12= 5.48D-14 1.00D-09 XBig12= 3.94D-15 3.27D-09. 3 vectors produced by pass 25 Test12= 5.48D-14 1.00D-09 XBig12= 2.34D-15 2.77D-09. 3 vectors produced by pass 26 Test12= 5.48D-14 1.00D-09 XBig12= 1.99D-15 2.39D-09. 3 vectors produced by pass 27 Test12= 5.48D-14 1.00D-09 XBig12= 1.21D-15 1.93D-09. 3 vectors produced by pass 28 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-15 2.63D-09. 3 vectors produced by pass 29 Test12= 5.48D-14 1.00D-09 XBig12= 3.19D-15 3.56D-09. 3 vectors produced by pass 30 Test12= 5.48D-14 1.00D-09 XBig12= 1.78D-15 1.98D-09. 3 vectors produced by pass 31 Test12= 5.48D-14 1.00D-09 XBig12= 1.13D-15 1.83D-09. 3 vectors produced by pass 32 Test12= 5.48D-14 1.00D-09 XBig12= 1.96D-15 2.24D-09. 3 vectors produced by pass 33 Test12= 5.48D-14 1.00D-09 XBig12= 1.76D-15 1.98D-09. 3 vectors produced by pass 34 Test12= 5.48D-14 1.00D-09 XBig12= 1.59D-15 2.11D-09. 3 vectors produced by pass 35 Test12= 5.48D-14 1.00D-09 XBig12= 1.60D-15 2.29D-09. 3 vectors produced by pass 36 Test12= 5.48D-14 1.00D-09 XBig12= 1.51D-15 2.35D-09. 2 vectors produced by pass 37 Test12= 5.48D-14 1.00D-09 XBig12= 8.43D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 997 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 1 13:20:18 2018, MaxMem= 3087007744 cpu: 190841.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87822. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 379 Leave Link 701 at Thu Mar 1 13:22:25 2018, MaxMem= 3087007744 cpu: 1515.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 13:22:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 14:08:56 2018, MaxMem= 3087007744 cpu: 33452.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.18984522D+00-3.22143991D-01 2.09264906D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000224199 -0.000141025 0.000043786 2 6 -0.000019192 -0.000019694 0.000024206 3 6 0.000038664 0.000075030 -0.000003197 4 6 -0.000020700 -0.000104778 0.000052678 5 6 0.000095839 0.000077969 0.000008507 6 6 0.000036388 -0.000097989 0.000068359 7 6 0.000095701 -0.000007450 0.000037803 8 8 -0.000326751 -0.000204764 -0.000100935 9 14 -0.000173906 0.000121357 -0.000144133 10 1 0.000100603 0.000025458 0.000006180 11 6 0.000122500 -0.000129298 0.000037482 12 6 -0.000186822 -0.000013566 -0.000018756 13 6 -0.000015281 0.000019458 -0.000054583 14 6 0.000068643 -0.000019516 -0.000034136 15 6 -0.000006735 0.000011011 -0.000056453 16 6 0.000170343 -0.000053683 -0.000007793 17 6 0.000094817 -0.000019043 -0.000033644 18 6 0.000182409 -0.000060022 -0.000011259 19 1 0.000002632 -0.000001770 -0.000002702 20 1 -0.000002645 0.000004971 -0.000008102 21 1 0.000012274 -0.000006220 0.000003548 22 1 0.000005650 -0.000000923 -0.000001579 23 1 0.000014792 -0.000004262 0.000006529 24 1 -0.000006091 0.000075447 -0.000120988 25 1 0.000059927 0.000110477 0.000143551 26 6 0.000207206 -0.000253227 -0.000097021 27 6 0.000075869 0.000074256 0.000057467 28 1 0.000006406 -0.000001342 0.000006996 29 1 0.000003427 0.000008230 -0.000001348 30 1 -0.000004536 -0.000008726 0.000003879 31 1 -0.000083728 0.000342436 0.000031166 32 1 0.000037606 -0.000135930 0.000333344 33 1 -0.000000014 0.000016847 -0.000025478 34 1 0.000004482 0.000003481 0.000000848 35 1 -0.000002550 -0.000002885 -0.000002176 36 1 0.000007014 0.000008077 -0.000000247 37 1 0.000001541 -0.000008491 0.000005115 38 1 -0.000033092 0.000021497 0.000023675 39 8 -0.000328917 0.000279818 -0.000159395 40 1 -0.000017426 0.000010247 -0.000009718 41 1 0.000007852 0.000008536 -0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342436 RMS 0.000098517 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 14:08:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 300 Point Number: 100 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.990005 -0.095708 -1.235686 2 6 1.922278 -0.345313 0.579729 3 6 2.989092 -0.803788 1.353212 4 6 0.710249 -0.069826 1.211627 5 6 2.844907 -0.981909 2.721289 6 6 0.560186 -0.256938 2.579388 7 6 1.629123 -0.711093 3.337228 8 8 -1.161551 -0.106252 -2.000340 9 14 -2.583162 0.622543 -1.648094 10 1 -0.309186 0.346857 -1.925032 11 6 1.913159 -1.848876 -1.884089 12 6 3.806754 0.055397 -1.618113 13 6 -2.799970 1.055852 0.146930 14 6 -3.361640 0.151185 1.052234 15 6 -2.379925 2.298539 0.627094 16 6 -3.500534 0.479583 2.393675 17 6 -2.507710 2.629104 1.969760 18 6 -3.071635 1.718716 2.853298 19 1 -3.704751 -0.814214 0.698524 20 1 -1.950312 3.024751 -0.056037 21 1 -3.945507 -0.228571 3.081477 22 1 -2.175418 3.596403 2.324801 23 1 -3.180673 1.976166 3.899533 24 1 3.900154 0.744863 -2.458772 25 1 4.350110 0.497107 -0.783201 26 6 3.156685 -2.014573 -2.760246 27 6 4.306622 -1.336286 -2.018749 28 1 1.519566 -0.851057 4.405120 29 1 3.943524 -1.023982 0.890345 30 1 -0.129978 0.295687 0.632000 31 1 3.363373 -3.066669 -2.965283 32 1 3.002303 -1.518166 -3.723107 33 1 4.548966 -1.920997 -1.127561 34 1 1.937158 -2.544453 -1.043485 35 1 0.983386 -2.008956 -2.428231 36 1 3.683282 -1.334505 3.308906 37 1 -0.391752 -0.037678 3.046673 38 1 5.210950 -1.277913 -2.626868 39 8 -3.744451 -0.474298 -2.007503 40 1 -3.568048 -1.078260 -2.732467 41 1 -2.709277 1.861714 -2.445097 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11552 NET REACTION COORDINATE UP TO THIS POINT = 11.62169 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. Point Number101 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 14:08:57 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.988067 -0.097203 -1.235229 2 6 0 1.921850 -0.345787 0.580355 3 6 0 2.989964 -0.802171 1.353300 4 6 0 0.709772 -0.072100 1.212922 5 6 0 2.846977 -0.980186 2.721503 6 6 0 0.560964 -0.259036 2.580863 7 6 0 1.631129 -0.711231 3.338136 8 8 0 -1.165413 -0.109085 -2.001998 9 14 0 -2.584964 0.623673 -1.649566 10 1 0 -0.311717 0.341627 -1.925375 11 6 0 1.915101 -1.851141 -1.882234 12 6 0 3.804413 0.057696 -1.618158 13 6 0 -2.800251 1.056246 0.145799 14 6 0 -3.360052 0.150820 1.051532 15 6 0 -2.379956 2.298837 0.625932 16 6 0 -3.496776 0.478382 2.393397 17 6 0 -2.505618 2.628597 1.969018 18 6 0 -3.067575 1.717442 2.853003 19 1 0 -3.703428 -0.814516 0.697877 20 1 0 -1.951782 3.025573 -0.057544 21 1 0 -3.940388 -0.230295 3.081554 22 1 0 -2.173220 3.595866 2.324046 23 1 0 -3.175016 1.974270 3.899570 24 1 0 3.895992 0.745792 -2.460419 25 1 0 4.346637 0.502734 -0.783903 26 6 0 3.159482 -2.015118 -2.757387 27 6 0 4.307749 -1.333507 -2.016532 28 1 0 1.522429 -0.851129 4.406131 29 1 0 3.944462 -1.020897 0.889903 30 1 0 -0.131423 0.291947 0.633725 31 1 0 3.367943 -3.066350 -2.962119 32 1 0 3.004201 -1.519515 -3.719922 33 1 0 4.551465 -1.916544 -1.124701 34 1 0 1.939434 -2.545968 -1.041055 35 1 0 0.986084 -2.013175 -2.427154 36 1 0 3.686278 -1.331311 3.308673 37 1 0 -0.391002 -0.041111 3.048712 38 1 0 5.211853 -1.273678 -2.624740 39 8 0 -3.749570 -0.469328 -2.010240 40 1 0 -3.573927 -1.074331 -2.734535 41 1 0 -2.707406 1.863959 -2.445414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833719 0.000000 3 C 2.863784 1.395205 0.000000 4 C 2.761904 1.394338 2.398329 0.000000 5 C 4.144046 2.417196 1.387124 2.769130 0.000000 6 C 4.077422 2.421067 2.775238 1.388650 2.401186 7 C 4.628186 2.797038 2.407130 2.402898 1.389554 8 O 3.245383 4.031844 5.385680 3.722015 6.258558 9 Si 4.648005 5.120916 6.490767 4.419641 7.154341 10 H 2.440877 3.426375 4.791564 3.326187 5.772176 11 C 1.870892 2.886258 3.567121 3.767997 4.777170 12 C 1.862724 2.922380 3.198791 4.196268 4.563611 13 C 5.115239 4.944974 6.199867 3.838252 6.532418 14 C 5.821784 5.326079 6.428215 4.079118 6.526499 15 C 5.318322 5.049915 6.243504 3.938568 6.516459 16 C 6.601645 5.773030 6.693235 4.403589 6.517536 17 C 6.155517 5.511607 6.507741 4.266635 6.499217 18 C 6.750266 5.858003 6.729883 4.490064 6.502031 19 H 6.053474 5.645996 6.725416 4.504752 6.857865 20 H 5.163437 5.174747 6.408038 4.277093 6.840854 21 H 7.334773 6.374572 7.165450 5.014060 6.838150 22 H 6.604809 5.945307 6.851535 4.795853 6.804454 23 H 7.570640 6.509830 7.224893 5.147551 6.810364 24 H 2.419072 3.786170 4.214443 4.930961 5.561631 25 H 2.475172 2.908742 2.847978 4.188619 4.090954 26 C 2.714327 3.931783 4.289257 5.053687 5.584530 27 C 2.742227 3.662230 3.657136 4.996595 4.970681 28 H 5.710531 3.879622 3.387600 3.385835 2.146871 29 H 3.032635 2.154658 1.083349 3.386410 2.135624 30 H 2.852484 2.150693 3.384957 1.084255 3.853311 31 H 3.701626 4.694867 4.887967 5.784667 6.076763 32 H 3.037960 4.587103 5.123707 5.629598 6.465876 33 H 3.145350 3.505620 3.133785 4.860562 4.309911 34 H 2.456932 2.733145 3.142830 3.565460 4.175183 35 H 2.468927 3.563840 4.446786 4.134523 5.571235 36 H 5.005396 3.395318 2.142038 3.851931 1.082813 37 H 4.900537 3.396306 3.858051 2.140744 3.387246 38 H 3.702382 4.685909 4.580821 6.036570 5.853298 39 O 5.801689 6.236301 7.539596 5.516547 8.134175 40 H 5.842813 6.459322 7.737514 5.910750 8.426460 41 H 5.230504 5.955525 7.348367 5.367388 8.101689 6 7 8 9 10 6 C 0.000000 7 C 1.386793 0.000000 8 O 4.899538 6.058073 0.000000 9 Si 5.345331 6.665927 1.635930 0.000000 10 H 4.629098 5.708564 0.968406 2.307221 0.000000 11 C 4.928257 5.350916 3.540998 5.140955 3.125510 12 C 5.315266 5.466193 4.987416 6.414472 4.137333 13 C 4.353994 5.740393 2.940020 1.859248 3.315605 14 C 4.228617 5.557299 3.769355 2.849611 4.265059 15 C 4.360444 5.701347 3.765530 2.833037 3.823277 16 C 4.128459 5.348188 5.009976 4.147055 5.367969 17 C 4.256372 5.490137 5.005998 4.137653 5.020929 18 C 4.140872 5.311461 5.524984 4.658581 5.685113 19 H 4.694596 5.953077 3.772065 2.971505 4.440926 20 H 4.905480 6.191251 3.771652 2.950353 3.658165 21 H 4.529203 5.598118 5.792898 4.994991 6.209966 22 H 4.733073 5.835454 5.784202 4.979263 5.666819 23 H 4.547987 5.534090 6.573231 5.741532 6.692831 24 H 6.127529 6.393415 5.153522 6.532625 4.260803 25 H 5.121842 5.083198 5.678096 6.986494 4.798873 26 C 6.191367 6.418051 4.786260 6.417877 4.277349 27 C 6.027348 6.018637 5.608469 7.174588 4.914657 28 H 2.146298 1.082590 6.988507 7.464395 6.698860 29 H 3.858476 3.382491 5.941827 7.196312 5.281791 30 H 2.138767 3.380354 2.859545 3.367986 2.565924 31 H 6.817976 6.946677 5.497141 7.125739 5.121430 32 H 6.874453 7.235664 4.725067 6.333908 4.204708 33 H 5.692331 5.467912 6.059641 7.593208 5.421343 34 H 4.499837 4.758007 4.062251 5.557615 3.766684 35 H 5.323342 5.945562 2.904351 4.506661 2.735172 36 H 3.383352 2.146860 7.296298 8.230102 6.795436 37 H 1.082872 2.149846 5.110186 5.227736 4.989420 38 H 7.053975 6.978096 6.512573 8.083394 5.797254 39 O 6.301043 7.590491 2.609159 1.637389 3.533225 40 H 6.783471 8.006358 2.696154 2.244643 3.647148 41 H 6.360252 7.674890 2.543082 1.478742 2.885699 11 12 13 14 15 11 C 0.000000 12 C 2.698684 0.000000 13 C 5.899183 6.908706 0.000000 14 C 6.359408 7.646272 1.397686 0.000000 15 C 6.477710 6.950185 1.396857 2.399103 0.000000 16 C 7.279842 8.341277 2.422967 1.388017 2.772232 17 C 7.378547 7.700250 2.425536 2.776908 1.388673 18 C 7.744954 8.364822 2.799571 2.405232 2.402225 19 H 6.268926 7.905216 2.149481 1.083907 3.383743 20 H 6.485724 6.661650 2.153949 3.387843 1.085642 21 H 7.845577 9.063783 3.402022 2.145467 3.855065 22 H 8.004814 7.986971 3.404056 3.859560 2.146768 23 H 8.600716 9.101154 3.882527 3.386816 3.384400 24 H 3.316970 1.091451 7.192247 8.083190 7.164149 25 H 3.558009 1.089976 7.228328 7.930052 7.103568 26 C 1.530119 2.451598 7.306173 7.855155 7.793742 27 C 2.451683 1.532154 7.804503 8.391151 8.056174 28 H 6.379479 6.505803 6.361923 6.007982 6.280190 29 H 3.534452 2.733742 7.096433 7.399659 7.147627 30 H 3.887305 4.540556 2.818664 3.258608 3.013896 31 H 2.180283 3.428761 8.043728 8.469090 8.642782 32 H 2.161761 2.746880 7.434380 8.127762 7.902874 33 H 2.743820 2.167767 8.031150 8.461801 8.299322 34 H 1.091310 3.254268 6.070352 6.303661 6.701351 35 H 1.089158 3.589702 5.511603 5.972690 6.264584 36 H 5.509338 5.120250 7.601267 7.546003 7.561367 37 H 5.736597 6.276220 3.928814 3.583409 3.911669 38 H 3.428316 2.183267 8.791942 9.435132 8.998072 39 O 5.832177 7.582489 2.806614 3.148135 4.060539 40 H 5.608857 7.547693 3.665277 3.985102 4.908825 41 H 5.957073 6.808137 2.715770 3.948345 3.119217 16 17 18 19 20 16 C 0.000000 17 C 2.405393 0.000000 18 C 1.389503 1.388319 0.000000 19 H 2.142213 3.860774 3.385216 0.000000 20 H 3.857758 2.138055 3.380456 4.287798 0.000000 21 H 1.082855 3.386674 2.146559 2.465640 4.940563 22 H 3.387523 1.082655 2.146659 4.943423 2.458910 23 H 2.147037 2.145523 1.082962 4.278713 4.273206 24 H 8.847827 8.009087 8.812935 8.376191 6.720689 25 H 8.462561 7.684482 8.347044 8.290619 6.823664 26 C 8.778033 8.717588 9.175222 7.776877 7.669598 27 C 9.145547 8.832035 9.349656 8.474452 7.875337 28 H 5.568762 5.854329 5.484332 6.407969 6.857357 29 H 7.738239 7.489113 7.779519 7.653083 7.213685 30 H 3.802210 3.588836 3.946925 3.740000 3.356228 31 H 9.400587 9.552343 9.905362 8.274697 8.593460 32 H 9.144778 8.940301 9.515656 8.062646 7.657193 33 H 9.104222 8.946051 9.331546 8.525228 8.237449 34 H 7.105950 7.456216 7.642676 6.153349 6.866653 35 H 7.038579 7.284529 7.630840 5.761435 6.295641 36 H 7.463845 7.470952 7.424087 7.854368 7.880455 37 H 3.216386 3.572770 3.208560 4.134821 4.635667 38 H 10.202530 9.792330 10.368288 9.525379 8.740236 39 O 4.511549 5.194136 5.375705 2.730418 4.388553 40 H 5.358410 6.080820 6.266655 3.444666 5.158183 41 H 5.094803 4.484708 5.312666 4.248126 2.760841 21 22 23 24 25 21 H 0.000000 22 H 4.282079 0.000000 23 H 2.472862 2.472942 0.000000 24 H 9.647541 8.237072 9.589461 0.000000 25 H 9.173542 7.857184 8.981959 1.752958 0.000000 26 C 9.364132 9.259687 10.017791 2.872849 3.412265 27 C 9.759064 9.227258 10.096208 2.165655 2.211938 28 H 5.655290 6.145621 5.505040 7.438647 6.061811 29 H 8.221875 7.797262 8.289516 3.787901 2.298874 30 H 4.557720 4.235800 4.770682 5.098997 4.701821 31 H 9.898530 10.150524 10.737827 3.881104 4.294279 32 H 9.805584 9.460569 10.413737 2.741033 3.809441 33 H 9.625361 9.354246 10.004011 3.049889 2.451736 34 H 7.545234 8.121573 8.426145 4.083920 3.892986 35 H 7.602279 8.001028 8.558149 4.010059 4.508147 36 H 7.709076 7.718826 7.638939 6.135206 4.533098 37 H 3.554576 4.114492 3.540686 7.024817 6.118000 38 H 10.835772 10.136185 11.111047 2.415937 2.700541 39 O 5.100972 6.147903 6.420835 7.754599 8.246052 40 H 5.888428 7.025807 7.311938 7.693353 8.308275 41 H 6.037675 5.102216 6.363148 6.697417 7.373810 26 27 28 29 30 26 C 0.000000 27 C 1.527081 0.000000 28 H 7.439812 7.017215 0.000000 29 H 3.861009 2.945686 4.273046 0.000000 30 H 5.258540 5.419614 4.274681 4.289758 0.000000 31 H 1.091082 2.186348 7.912284 4.399355 6.037699 32 H 1.093713 2.152993 8.287046 4.731089 5.662842 33 H 2.147788 1.093020 6.395332 2.286759 5.467992 34 H 2.171661 2.833820 5.719984 3.174048 3.891927 35 H 2.198344 3.415263 6.952108 4.554062 3.991415 36 H 6.127168 5.361347 2.473304 2.452237 4.936107 37 H 7.086142 7.028886 2.481921 4.941323 2.451626 38 H 2.186219 1.091283 7.951324 3.744716 6.451308 39 O 7.119178 8.103533 8.313216 8.240945 4.545446 40 H 6.798852 7.918556 8.775635 8.346590 5.006269 41 H 7.040237 7.721408 8.497463 7.980857 4.311382 31 32 33 34 35 31 H 0.000000 32 H 1.760474 0.000000 33 H 2.469591 3.047430 0.000000 34 H 2.449882 3.060010 2.688099 0.000000 35 H 2.658687 2.446987 3.797060 1.764657 0.000000 36 H 6.514179 7.064121 4.554761 4.842210 6.376182 37 H 7.707906 7.715406 6.735176 5.332113 5.980845 38 H 2.593742 2.476608 1.760542 3.851689 4.294533 39 O 7.636072 7.045519 8.472650 6.133231 4.998370 40 H 7.225613 6.666404 8.326036 5.952372 4.665791 41 H 7.841224 6.759788 8.290217 6.558415 5.354846 36 37 38 39 40 36 H 0.000000 37 H 4.284438 0.000000 38 H 6.126671 8.068411 0.000000 39 O 9.182902 6.087392 9.018409 0.000000 40 H 9.449708 6.681654 8.788727 0.959939 0.000000 41 H 9.175973 6.259428 8.520070 2.592240 3.077011 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808745 0.1861228 0.1388516 Leave Link 202 at Thu Mar 1 14:08:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.8402308666 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027452613 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.8374856054 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.88% GePol: Cavity surface area = 391.825 Ang**2 GePol: Cavity volume = 492.582 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145693798 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.8229162256 Hartrees. Leave Link 301 at Thu Mar 1 14:08:58 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87830. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 14:09:01 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 14:09:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000122 0.000033 0.000061 Rot= 1.000000 0.000021 -0.000011 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18570385414 Leave Link 401 at Thu Mar 1 14:09:08 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1860 96. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-14 for 2615 1001. E= -1403.72291813880 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72291813880 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.01D-04 OVMax= 8.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72294355852 Delta-E= -0.000025419726 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72294355852 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-01 0.110D+01 Coeff: -0.970D-01 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.09D-04 DE=-2.54D-05 OVMax= 2.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.08D+00 E= -1403.72294472112 Delta-E= -0.000001162599 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72294472112 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-01 0.466D+00 0.594D+00 Coeff: -0.599D-01 0.466D+00 0.594D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=7.20D-05 DE=-1.16D-06 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72294495442 Delta-E= -0.000000233298 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72294495442 IErMin= 4 ErrMin= 5.51D-06 ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.792D-01 0.194D+00 0.884D+00 Coeff: 0.101D-02-0.792D-01 0.194D+00 0.884D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.84D-05 DE=-2.33D-07 OVMax= 3.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.09D+00 8.84D-01 1.01D+00 E= -1403.72294498379 Delta-E= -0.000000029373 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72294498379 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.559D-01 0.602D-01 0.385D+00 0.608D+00 Coeff: 0.307D-02-0.559D-01 0.602D-01 0.385D+00 0.608D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=3.03D-06 DE=-2.94D-08 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.09D+00 8.99D-01 1.04D+00 8.92D-01 E= -1403.72294498607 Delta-E= -0.000000002278 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72294498607 IErMin= 6 ErrMin= 6.36D-07 ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.120D-01-0.210D-02 0.313D-01 0.240D+00 0.741D+00 Coeff: 0.113D-02-0.120D-01-0.210D-02 0.313D-01 0.240D+00 0.741D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=1.88D-06 DE=-2.28D-09 OVMax= 4.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.09D+00 9.05D-01 1.05D+00 9.58D-01 CP: 9.79D-01 E= -1403.72294498651 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72294498651 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04 0.310D-02-0.861D-02-0.401D-01 0.462D-02 0.278D+00 Coeff-Com: 0.763D+00 Coeff: 0.153D-04 0.310D-02-0.861D-02-0.401D-01 0.462D-02 0.278D+00 Coeff: 0.763D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=8.51D-07 DE=-4.42D-10 OVMax= 2.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.09D+00 9.05D-01 1.06D+00 9.95D-01 CP: 1.07D+00 9.07D-01 E= -1403.72294498645 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72294498651 IErMin= 8 ErrMin= 5.20D-08 ErrMax= 5.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-04 0.248D-02-0.384D-02-0.215D-01-0.177D-01 0.668D-01 Coeff-Com: 0.341D+00 0.633D+00 Coeff: -0.876D-04 0.248D-02-0.384D-02-0.215D-01-0.177D-01 0.668D-01 Coeff: 0.341D+00 0.633D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.42D-07 DE= 6.46D-11 OVMax= 4.72D-07 Error on total polarization charges = 0.00973 SCF Done: E(RM062X) = -1403.72294499 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398792969593D+03 PE=-6.848660931427D+03 EE= 2.272322100622D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 14:22:19 2018, MaxMem= 3087007744 cpu: 9412.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 14:22:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57950194D+02 Leave Link 801 at Thu Mar 1 14:22:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 14:22:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 14:22:21 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 14:22:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 14:22:21 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87830. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Thu Mar 1 14:22:42 2018, MaxMem= 3087007744 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 14:22:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 14:26:31 2018, MaxMem= 3087007744 cpu: 2738.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19489932D+00-3.23188328D-01 2.11170064D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000211976 -0.000169756 0.000053380 2 6 -0.000018823 -0.000022666 0.000030404 3 6 0.000034156 0.000070560 0.000005817 4 6 -0.000020973 -0.000099233 0.000057737 5 6 0.000086665 0.000076041 0.000012046 6 6 0.000032639 -0.000090342 0.000065109 7 6 0.000083619 -0.000003550 0.000039448 8 8 -0.000217429 -0.000159541 -0.000095029 9 14 -0.000178681 0.000111900 -0.000147905 10 1 -0.000014212 -0.000019372 -0.000002215 11 6 0.000083418 -0.000093904 0.000077795 12 6 -0.000100837 0.000099690 -0.000000867 13 6 -0.000010426 0.000016163 -0.000047154 14 6 0.000069289 -0.000014225 -0.000029603 15 6 0.000000039 0.000013042 -0.000047302 16 6 0.000160966 -0.000051600 -0.000014109 17 6 0.000089180 -0.000022855 -0.000031778 18 6 0.000173804 -0.000054036 -0.000014006 19 1 0.000005067 -0.000000997 -0.000002329 20 1 -0.000005520 0.000002245 -0.000004276 21 1 0.000019203 -0.000005801 -0.000000846 22 1 0.000008112 -0.000002149 -0.000002803 23 1 0.000020869 -0.000007048 -0.000000870 24 1 -0.000014474 0.000003132 -0.000002362 25 1 -0.000014288 0.000015935 -0.000004868 26 6 0.000118378 -0.000025295 0.000112868 27 6 0.000040279 0.000127142 0.000087867 28 1 0.000010344 0.000000128 0.000003511 29 1 0.000002735 0.000011576 -0.000001037 30 1 -0.000004377 -0.000014450 0.000006897 31 1 0.000018995 -0.000000930 0.000014932 32 1 0.000007049 -0.000008454 0.000006586 33 1 0.000006723 0.000017869 0.000009013 34 1 0.000009865 -0.000004980 0.000008700 35 1 0.000010980 -0.000015956 0.000005973 36 1 0.000010130 0.000012618 -0.000001058 37 1 0.000003130 -0.000012732 0.000007328 38 1 0.000002662 0.000015156 0.000008307 39 8 -0.000280761 0.000284341 -0.000153937 40 1 -0.000022266 0.000016110 -0.000008095 41 1 0.000006750 0.000006224 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284341 RMS 0.000072628 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 14:26:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 300 Point Number: 101 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.988067 -0.097203 -1.235229 2 6 1.921850 -0.345787 0.580355 3 6 2.989964 -0.802171 1.353300 4 6 0.709772 -0.072100 1.212922 5 6 2.846977 -0.980186 2.721503 6 6 0.560964 -0.259036 2.580863 7 6 1.631129 -0.711231 3.338136 8 8 -1.165413 -0.109085 -2.001998 9 14 -2.584964 0.623673 -1.649566 10 1 -0.311717 0.341627 -1.925375 11 6 1.915101 -1.851141 -1.882234 12 6 3.804413 0.057696 -1.618158 13 6 -2.800251 1.056246 0.145799 14 6 -3.360052 0.150820 1.051532 15 6 -2.379956 2.298837 0.625932 16 6 -3.496776 0.478382 2.393397 17 6 -2.505618 2.628597 1.969018 18 6 -3.067575 1.717442 2.853003 19 1 -3.703428 -0.814516 0.697877 20 1 -1.951782 3.025573 -0.057544 21 1 -3.940388 -0.230295 3.081554 22 1 -2.173220 3.595866 2.324046 23 1 -3.175016 1.974270 3.899570 24 1 3.895992 0.745792 -2.460419 25 1 4.346637 0.502734 -0.783903 26 6 3.159482 -2.015118 -2.757387 27 6 4.307749 -1.333507 -2.016532 28 1 1.522429 -0.851129 4.406131 29 1 3.944462 -1.020897 0.889903 30 1 -0.131423 0.291947 0.633725 31 1 3.367943 -3.066350 -2.962119 32 1 3.004201 -1.519515 -3.719922 33 1 4.551465 -1.916544 -1.124701 34 1 1.939434 -2.545968 -1.041055 35 1 0.986084 -2.013175 -2.427154 36 1 3.686278 -1.331311 3.308673 37 1 -0.391002 -0.041111 3.048712 38 1 5.211853 -1.273678 -2.624740 39 8 -3.749570 -0.469328 -2.010240 40 1 -3.573927 -1.074331 -2.734535 41 1 -2.707406 1.863959 -2.445414 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11548 NET REACTION COORDINATE UP TO THIS POINT = 11.73718 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. Point Number102 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 14:26:33 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.986079 -0.098783 -1.234718 2 6 0 1.921361 -0.346343 0.581059 3 6 0 2.990794 -0.800508 1.353502 4 6 0 0.709220 -0.074491 1.214288 5 6 0 2.849021 -0.978327 2.721839 6 6 0 0.561675 -0.261169 2.582415 7 6 0 1.633094 -0.711274 3.339147 8 8 0 -1.169248 -0.111924 -2.003710 9 14 0 -2.586723 0.624824 -1.651062 10 1 0 -0.314470 0.336602 -1.925940 11 6 0 1.917092 -1.853418 -1.880369 12 6 0 3.801969 0.060075 -1.618192 13 6 0 -2.800457 1.056650 0.144654 14 6 0 -3.358390 0.150457 1.050795 15 6 0 -2.379923 2.299137 0.624787 16 6 0 -3.492962 0.477163 2.393072 17 6 0 -2.503483 2.628076 1.968283 18 6 0 -3.063473 1.716142 2.852684 19 1 0 -3.701965 -0.814837 0.697192 20 1 0 -1.953186 3.026408 -0.059008 21 1 0 -3.935086 -0.232108 3.081574 22 1 0 -2.170916 3.595285 2.323313 23 1 0 -3.169196 1.972284 3.899597 24 1 0 3.891764 0.747169 -2.461464 25 1 0 4.343125 0.507683 -0.784609 26 6 0 3.162216 -2.015747 -2.754809 27 6 0 4.308704 -1.330457 -2.014593 28 1 0 1.525308 -0.851014 4.407257 29 1 0 3.945393 -1.017672 0.889602 30 1 0 -0.132994 0.287909 0.635495 31 1 0 3.373148 -3.066794 -2.958002 32 1 0 3.006116 -1.521871 -3.718095 33 1 0 4.553669 -1.911770 -1.121992 34 1 0 1.942300 -2.547473 -1.038586 35 1 0 0.988708 -2.017805 -2.425687 36 1 0 3.689319 -1.327781 3.308581 37 1 0 -0.390338 -0.044683 3.050830 38 1 0 5.212774 -1.269269 -2.622721 39 8 0 -3.754558 -0.464347 -2.012934 40 1 0 -3.580236 -1.069760 -2.737210 41 1 0 -2.705477 1.866199 -2.445788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833717 0.000000 3 C 2.863696 1.395214 0.000000 4 C 2.761990 1.394335 2.398346 0.000000 5 C 4.143984 2.417208 1.387106 2.769184 0.000000 6 C 4.077474 2.421038 2.775200 1.388664 2.401189 7 C 4.628172 2.797020 2.407093 2.402928 1.389555 8 O 3.247708 4.035821 5.389896 3.726333 6.263222 9 Si 4.648383 5.123314 6.493664 4.422952 7.158188 10 H 2.441285 3.427886 4.792967 3.328359 5.773956 11 C 1.870927 2.886160 3.566424 3.768347 4.776462 12 C 1.862725 2.922082 3.198370 4.195968 4.563140 13 C 5.113571 4.945139 6.200721 3.839456 6.534494 14 C 5.817992 5.323836 6.427138 4.077104 6.526752 15 C 5.316930 5.049903 6.243671 3.940104 6.517764 16 C 6.596397 5.768574 6.689712 4.399112 6.515158 17 C 6.152328 5.509156 6.505400 4.265423 6.497945 18 C 6.745278 5.853435 6.725714 4.485969 6.498836 19 H 6.049698 5.644003 6.724877 4.502671 6.858669 20 H 5.164002 5.176606 6.409634 4.280802 6.843406 21 H 7.328598 6.368956 7.160806 5.008111 6.834498 22 H 6.601994 5.942946 6.848852 4.795036 6.802684 23 H 7.564877 6.504037 7.219173 5.142206 6.805304 24 H 2.419128 3.786186 4.214382 4.931011 5.561590 25 H 2.475089 2.908496 2.848101 4.188052 4.090935 26 C 2.714540 3.931240 4.287704 5.053652 5.582830 27 C 2.742228 3.661324 3.655379 4.995939 4.968748 28 H 5.710520 3.879606 3.387569 3.385858 2.146872 29 H 3.032492 2.154666 1.083338 3.386418 2.135572 30 H 2.852665 2.150724 3.385002 1.084278 3.853387 31 H 3.701724 4.693985 4.885828 5.784324 6.074290 32 H 3.038555 4.587078 5.122665 5.630190 6.464740 33 H 3.145179 3.504282 3.131382 4.859382 4.307224 34 H 2.456923 2.732886 3.142183 3.565329 4.174345 35 H 2.468968 3.564288 4.446621 4.135699 5.571203 36 H 5.005300 3.395331 2.142029 3.851985 1.082814 37 H 4.900633 3.396280 3.858011 2.140748 3.387237 38 H 3.702453 4.685019 4.579004 6.035904 5.851178 39 O 5.804668 6.241697 7.546236 5.521980 8.141837 40 H 5.846720 6.465432 7.744989 5.916445 8.434745 41 H 5.228627 5.955231 7.348023 5.368668 8.102355 6 7 8 9 10 6 C 0.000000 7 C 1.386787 0.000000 8 O 4.904173 6.062876 0.000000 9 Si 5.349740 6.670397 1.635968 0.000000 10 H 4.631438 5.710709 0.968436 2.306894 0.000000 11 C 4.928372 5.350560 3.545915 5.145737 3.127001 12 C 5.314865 5.465730 4.989109 6.413688 4.137179 13 C 4.356977 5.743407 2.939706 1.859234 3.314507 14 C 4.228735 5.558242 3.767119 2.849653 4.261578 15 C 4.363539 5.703914 3.766689 2.832945 3.824113 16 C 4.125659 5.346391 5.007830 4.147058 5.364366 17 C 4.256769 5.490155 5.006447 4.137585 5.020717 18 C 4.138176 5.309119 5.523991 4.658540 5.682904 19 H 4.694596 5.954285 3.768768 2.971647 4.436412 20 H 4.910173 6.195090 3.774328 2.950188 3.661404 21 H 4.524474 5.594692 5.790028 4.995024 6.205441 22 H 4.733542 5.835141 5.785315 4.979176 5.667588 23 H 4.543422 5.529700 6.572119 5.741493 6.690426 24 H 6.127557 6.393414 5.153778 6.530124 4.260019 25 H 5.121264 5.082862 5.679469 6.984787 4.798447 26 C 6.190905 6.416865 4.790644 6.421928 4.278775 27 C 6.026282 6.017043 5.611853 7.176502 4.915352 28 H 2.146288 1.082591 6.993381 7.469278 6.701089 29 H 3.858427 3.382436 5.945687 7.198701 5.282781 30 H 2.138819 3.380409 2.863406 3.370852 2.568318 31 H 6.817047 6.944807 5.502299 7.131353 5.123162 32 H 6.874669 7.235117 4.728713 6.337252 4.206190 33 H 5.690618 5.465594 6.063716 7.596013 5.422204 34 H 4.499440 4.757287 4.067567 5.563330 3.768063 35 H 5.324398 5.946055 2.909850 4.513008 2.737016 36 H 3.383362 2.146876 7.300988 8.234040 6.797110 37 H 1.082870 2.149825 5.114646 5.232603 4.991931 38 H 7.052831 6.976341 6.515584 8.084792 5.797824 39 O 6.307803 7.598194 2.609237 1.637402 3.533170 40 H 6.790261 8.014327 2.695985 2.244638 3.647086 41 H 6.362610 7.676721 2.543306 1.478751 2.885624 11 12 13 14 15 11 C 0.000000 12 C 2.698695 0.000000 13 C 5.901227 6.905998 0.000000 14 C 6.359084 7.642146 1.397700 0.000000 15 C 6.479495 6.946951 1.396836 2.399105 0.000000 16 C 7.277540 8.335479 2.422963 1.388004 2.772233 17 C 7.378170 7.695203 2.425530 2.776913 1.388687 18 C 7.742712 8.358563 2.799560 2.405234 2.402218 19 H 6.268674 7.901613 2.149530 1.083915 3.383766 20 H 6.489153 6.659729 2.153902 3.387824 1.085635 21 H 7.842036 9.057328 3.402027 2.145461 3.855067 22 H 8.004443 7.981761 3.404049 3.859564 2.146782 23 H 8.597344 9.093936 3.882519 3.386816 3.384400 24 H 3.316633 1.091453 7.188425 8.078166 7.160140 25 H 3.558247 1.089982 7.224655 7.925254 7.098949 26 C 1.530140 2.451575 7.307528 7.854512 7.794562 27 C 2.451797 1.532153 7.803895 8.388923 8.054688 28 H 6.379071 6.505328 6.365627 6.009932 6.283419 29 H 3.533443 2.733339 7.096777 7.398361 7.147095 30 H 3.888149 4.540368 2.819086 3.254926 3.015600 31 H 2.180292 3.428745 8.046282 8.469638 8.644502 32 H 2.161743 2.746913 7.435447 8.126864 7.903805 33 H 2.744099 2.167819 8.031132 8.460169 8.298053 34 H 1.091305 3.254784 6.073179 6.304098 6.703585 35 H 1.089170 3.589439 5.515134 5.973655 6.268099 36 H 5.508383 5.119758 7.603495 7.546721 7.562604 37 H 5.736940 6.275840 3.932870 3.584349 3.916328 38 H 3.428387 2.183256 8.790912 9.432666 8.996048 39 O 5.840780 7.584981 2.806943 3.149820 4.060054 40 H 5.618622 7.551535 3.665353 3.985865 4.908486 41 H 5.960151 6.803959 2.715655 3.949197 3.117988 16 17 18 19 20 16 C 0.000000 17 C 2.405398 0.000000 18 C 1.389522 1.388300 0.000000 19 H 2.142185 3.860788 3.385214 0.000000 20 H 3.857753 2.138085 3.380457 4.287800 0.000000 21 H 1.082856 3.386673 2.146574 2.465603 4.940558 22 H 3.387529 1.082655 2.146642 4.943436 2.458960 23 H 2.147051 2.145509 1.082965 4.278702 4.273220 24 H 8.841584 8.003728 8.806498 8.371481 6.717899 25 H 8.455935 7.677924 8.339542 8.286631 6.820117 26 C 8.775344 8.716239 9.172250 7.776597 7.671897 27 C 9.141170 8.828316 9.344578 8.472924 7.875141 28 H 5.568126 5.855237 5.483055 6.410169 6.861621 29 H 7.734603 7.486189 7.775065 7.652466 7.214408 30 H 3.796614 3.587746 3.942523 3.735961 3.360776 31 H 9.398782 9.551682 9.903063 8.275807 8.596575 32 H 9.142237 8.939386 9.513137 8.061823 7.659662 33 H 9.100052 8.942226 9.326342 8.524564 8.237397 34 H 7.103997 7.456042 7.640561 6.154078 6.870410 35 H 7.037803 7.286054 7.630449 5.762111 6.300794 36 H 7.461980 7.469672 7.421153 7.855797 7.882733 37 H 3.214226 3.575043 3.207089 4.135169 4.641680 38 H 10.197943 9.788117 10.362867 9.523702 8.739362 39 O 4.513066 5.194070 5.376465 2.733202 4.387270 40 H 5.359140 6.080711 6.266994 3.446001 5.157387 41 H 5.095500 4.483892 5.312672 4.249620 2.758395 21 22 23 24 25 21 H 0.000000 22 H 4.282079 0.000000 23 H 2.472872 2.472927 0.000000 24 H 9.640739 8.231765 9.582336 0.000000 25 H 9.166430 7.850171 8.973394 1.752975 0.000000 26 C 9.360365 9.258147 10.013605 2.872629 3.412320 27 C 9.753839 9.223114 10.089833 2.165655 2.211968 28 H 5.652997 6.146093 5.501554 7.438658 6.061487 29 H 8.217287 7.793852 8.283555 3.787768 2.299540 30 H 4.550783 4.235634 4.765501 5.099094 4.701131 31 H 9.895566 10.149494 10.734116 3.880957 4.294342 32 H 9.802004 9.459680 10.410227 2.740809 3.809464 33 H 9.620302 9.349750 9.997244 3.049961 2.451919 34 H 7.541904 8.121231 8.422663 4.084074 3.893898 35 H 7.600158 8.002688 8.556764 4.009251 4.508141 36 H 7.706075 7.716844 7.634066 6.135130 4.533276 37 H 3.549833 4.116929 3.537035 7.024871 6.117301 38 H 10.830422 10.131437 11.104311 2.416008 2.700463 39 O 5.102993 6.147485 6.421670 7.754689 8.247793 40 H 5.889468 7.025505 7.312331 7.694677 8.311475 41 H 6.038756 5.100963 6.363191 6.691493 7.368030 26 27 28 29 30 26 C 0.000000 27 C 1.527081 0.000000 28 H 7.438498 7.015505 0.000000 29 H 3.858919 2.943498 4.272994 0.000000 30 H 5.259220 5.419479 4.274727 4.289796 0.000000 31 H 1.091091 2.186356 7.910198 4.396638 6.038235 32 H 1.093710 2.152973 8.286385 4.729411 5.664191 33 H 2.147799 1.093009 6.392869 2.283840 5.467373 34 H 2.171715 2.834358 5.719184 3.173418 3.892144 35 H 2.198286 3.415233 6.952587 4.553394 3.993166 36 H 6.125016 5.359088 2.473326 2.452182 4.936184 37 H 7.085984 7.027995 2.481886 4.941273 2.451670 38 H 2.186199 1.091287 7.949398 3.742455 6.451202 39 O 7.127341 8.109645 8.321379 8.247432 4.549263 40 H 6.808514 7.926254 8.783953 8.354135 5.010178 41 H 7.042360 7.720316 8.499824 7.979701 4.313117 31 32 33 34 35 31 H 0.000000 32 H 1.760466 0.000000 33 H 2.469543 3.047407 0.000000 34 H 2.449730 3.059956 2.688926 0.000000 35 H 2.658814 2.446671 3.797343 1.764635 0.000000 36 H 6.511082 7.062479 4.551716 4.841238 6.375834 37 H 7.707337 7.715979 6.733622 5.331837 5.982242 38 H 2.593787 2.476488 1.760515 3.852180 4.294399 39 O 7.646573 7.052138 8.480298 6.143530 5.008211 40 H 7.237848 6.674321 8.335366 5.963838 4.676654 41 H 7.845156 6.761663 8.289795 6.562207 5.360308 36 37 38 39 40 36 H 0.000000 37 H 4.284434 0.000000 38 H 6.124106 8.067444 0.000000 39 O 9.191047 6.093915 9.024012 0.000000 40 H 9.458572 6.687873 8.796018 0.959942 0.000000 41 H 9.176475 6.262919 8.518285 2.592177 3.077334 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3806147 0.1861652 0.1388357 Leave Link 202 at Thu Mar 1 14:26:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.7476495299 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027449801 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.7449045499 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 391.860 Ang**2 GePol: Cavity volume = 492.643 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145713132 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.7303332367 Hartrees. Leave Link 301 at Thu Mar 1 14:26:34 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87831. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 14:26:36 2018, MaxMem= 3087007744 cpu: 29.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 14:26:37 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000127 0.000027 0.000061 Rot= 1.000000 0.000022 -0.000010 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18572427028 Leave Link 401 at Thu Mar 1 14:26:44 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2324 668. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-14 for 1469 1436. E= -1403.72294270973 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72294270973 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.32D-04 OVMax= 8.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72296863976 Delta-E= -0.000025930029 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72296863976 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.04D-04 DE=-2.59D-05 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 E= -1403.72296987614 Delta-E= -0.000001236375 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72296987614 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 5.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.417D+00 0.638D+00 Coeff: -0.549D-01 0.417D+00 0.638D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=7.28D-05 DE=-1.24D-06 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 1.00D+00 1.09D+00 8.11D-01 E= -1403.72297003135 Delta-E= -0.000000155208 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72297003135 IErMin= 4 ErrMin= 6.05D-06 ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.904D-01 0.260D+00 0.828D+00 Coeff: 0.236D-02-0.904D-01 0.260D+00 0.828D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.33D-05 DE=-1.55D-07 OVMax= 3.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 9.44D-01 9.49D-01 E= -1403.72297006412 Delta-E= -0.000000032779 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72297006412 IErMin= 5 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.542D-01 0.824D-01 0.335D+00 0.633D+00 Coeff: 0.311D-02-0.542D-01 0.824D-01 0.335D+00 0.633D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=2.72D-06 DE=-3.28D-08 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 1.00D+00 1.09D+00 9.61D-01 9.76D-01 9.22D-01 E= -1403.72297006599 Delta-E= -0.000000001864 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72297006599 IErMin= 6 ErrMin= 6.28D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.991D-02-0.361D-02 0.168D-01 0.267D+00 0.729D+00 Coeff: 0.102D-02-0.991D-02-0.361D-02 0.168D-01 0.267D+00 0.729D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.80D-06 DE=-1.86D-09 OVMax= 4.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 9.67D-01 9.84D-01 9.94D-01 CP: 9.79D-01 E= -1403.72297006616 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72297006616 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04 0.382D-02-0.124D-01-0.399D-01 0.109D-01 0.282D+00 Coeff-Com: 0.756D+00 Coeff: -0.400D-04 0.382D-02-0.124D-01-0.399D-01 0.109D-01 0.282D+00 Coeff: 0.756D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=8.40D-07 DE=-1.74D-10 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.09D+00 9.67D-01 9.89D-01 1.04D+00 CP: 1.07D+00 8.83D-01 E= -1403.72297006623 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72297006623 IErMin= 8 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-04 0.249D-02-0.540D-02-0.196D-01-0.143D-01 0.742D-01 Coeff-Com: 0.332D+00 0.631D+00 Coeff: -0.926D-04 0.249D-02-0.540D-02-0.196D-01-0.143D-01 0.742D-01 Coeff: 0.332D+00 0.631D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=1.48D-07 DE=-6.46D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00972 SCF Done: E(RM062X) = -1403.72297007 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398792650443D+03 PE=-6.848474325737D+03 EE= 2.272228371991D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 14:39:53 2018, MaxMem= 3087007744 cpu: 9397.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 14:39:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57982594D+02 Leave Link 801 at Thu Mar 1 14:39:53 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 14:39:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 14:39:54 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 14:39:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 14:39:54 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87831. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Thu Mar 1 14:40:15 2018, MaxMem= 3087007744 cpu: 236.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 14:40:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 14:44:03 2018, MaxMem= 3087007744 cpu: 2734.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.19906770D+00-3.23585638D-01 2.12950577D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000214752 -0.000176505 0.000058313 2 6 -0.000021505 -0.000024715 0.000031050 3 6 0.000033192 0.000070020 0.000008632 4 6 -0.000024064 -0.000101131 0.000056660 5 6 0.000083499 0.000079663 0.000016499 6 6 0.000029924 -0.000089852 0.000066520 7 6 0.000080310 0.000000276 0.000042072 8 8 -0.000210878 -0.000149138 -0.000094071 9 14 -0.000164746 0.000105253 -0.000150914 10 1 -0.000016133 -0.000020482 -0.000002252 11 6 0.000082384 -0.000095482 0.000077803 12 6 -0.000102706 0.000098186 -0.000001411 13 6 -0.000008335 0.000014828 -0.000046688 14 6 0.000070264 -0.000014244 -0.000030529 15 6 0.000002516 0.000014009 -0.000045696 16 6 0.000159062 -0.000052452 -0.000015912 17 6 0.000089159 -0.000023466 -0.000031405 18 6 0.000171700 -0.000052725 -0.000013525 19 1 0.000005199 -0.000001330 -0.000002532 20 1 -0.000005295 0.000002300 -0.000003805 21 1 0.000019186 -0.000005631 -0.000001356 22 1 0.000008122 -0.000002041 -0.000002509 23 1 0.000020694 -0.000007235 -0.000002243 24 1 -0.000014809 0.000002183 -0.000001680 25 1 -0.000015248 0.000015170 -0.000005855 26 6 0.000113970 -0.000025198 0.000104344 27 6 0.000035641 0.000129797 0.000075632 28 1 0.000009694 0.000000854 0.000003514 29 1 0.000001374 0.000011905 -0.000000372 30 1 -0.000003682 -0.000015142 0.000007679 31 1 0.000017191 0.000003337 0.000015664 32 1 0.000007673 -0.000009705 0.000007956 33 1 0.000006432 0.000018748 0.000006843 34 1 0.000009878 -0.000004126 0.000008199 35 1 0.000012053 -0.000015144 0.000007261 36 1 0.000008451 0.000013536 -0.000001334 37 1 0.000003295 -0.000012834 0.000007173 38 1 0.000001577 0.000015774 0.000006434 39 8 -0.000265879 0.000281445 -0.000145882 40 1 -0.000021891 0.000017453 -0.000008853 41 1 0.000007484 0.000003842 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281445 RMS 0.000071218 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 14:44:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 300 Point Number: 102 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.986079 -0.098783 -1.234718 2 6 1.921361 -0.346343 0.581059 3 6 2.990794 -0.800508 1.353502 4 6 0.709220 -0.074491 1.214288 5 6 2.849021 -0.978327 2.721839 6 6 0.561675 -0.261169 2.582415 7 6 1.633094 -0.711274 3.339147 8 8 -1.169248 -0.111924 -2.003710 9 14 -2.586723 0.624824 -1.651062 10 1 -0.314470 0.336602 -1.925940 11 6 1.917092 -1.853418 -1.880369 12 6 3.801969 0.060075 -1.618192 13 6 -2.800457 1.056650 0.144654 14 6 -3.358390 0.150457 1.050795 15 6 -2.379923 2.299137 0.624787 16 6 -3.492962 0.477163 2.393072 17 6 -2.503483 2.628076 1.968283 18 6 -3.063473 1.716142 2.852684 19 1 -3.701965 -0.814837 0.697192 20 1 -1.953186 3.026408 -0.059008 21 1 -3.935086 -0.232108 3.081574 22 1 -2.170916 3.595285 2.323313 23 1 -3.169196 1.972284 3.899597 24 1 3.891764 0.747169 -2.461464 25 1 4.343125 0.507683 -0.784609 26 6 3.162216 -2.015747 -2.754809 27 6 4.308704 -1.330457 -2.014593 28 1 1.525308 -0.851014 4.407257 29 1 3.945393 -1.017672 0.889602 30 1 -0.132994 0.287909 0.635495 31 1 3.373148 -3.066794 -2.958002 32 1 3.006116 -1.521871 -3.718095 33 1 4.553669 -1.911770 -1.121992 34 1 1.942300 -2.547473 -1.038586 35 1 0.988708 -2.017805 -2.425687 36 1 3.689319 -1.327781 3.308581 37 1 -0.390338 -0.044683 3.050830 38 1 5.212774 -1.269269 -2.622721 39 8 -3.754558 -0.464347 -2.012934 40 1 -3.580236 -1.069760 -2.737210 41 1 -2.705477 1.866199 -2.445788 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 11.85363 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. Point Number103 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 14:44:03 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.984025 -0.100443 -1.234156 2 6 0 1.920816 -0.346955 0.581810 3 6 0 2.991584 -0.798815 1.353775 4 6 0 0.708598 -0.076968 1.215686 5 6 0 2.851028 -0.976358 2.722257 6 6 0 0.562322 -0.263320 2.584007 7 6 0 1.635014 -0.711229 3.340227 8 8 0 -1.172991 -0.114706 -2.005456 9 14 0 -2.588381 0.625973 -1.652568 10 1 0 -0.317129 0.331598 -1.926475 11 6 0 1.919080 -1.855751 -1.878467 12 6 0 3.799420 0.062478 -1.618266 13 6 0 -2.800591 1.057050 0.143495 14 6 0 -3.356672 0.150082 1.050021 15 6 0 -2.379833 2.299435 0.623645 16 6 0 -3.489118 0.475923 2.392707 17 6 0 -2.501315 2.627539 1.967549 18 6 0 -3.059352 1.714819 2.852344 19 1 0 -3.700430 -0.815172 0.696458 20 1 0 -1.954523 3.027247 -0.060451 21 1 0 -3.929761 -0.233950 3.081539 22 1 0 -2.168586 3.594686 2.322597 23 1 0 -3.163373 1.970267 3.899598 24 1 0 3.887344 0.748650 -2.462486 25 1 0 4.339539 0.512593 -0.785358 26 6 0 3.164859 -2.016330 -2.752331 27 6 0 4.309593 -1.327306 -2.012870 28 1 0 1.528144 -0.850744 4.408459 29 1 0 3.946287 -1.014403 0.889381 30 1 0 -0.134646 0.283719 0.637284 31 1 0 3.378306 -3.067166 -2.953997 32 1 0 3.007821 -1.524200 -3.716349 33 1 0 4.555970 -1.906922 -1.119569 34 1 0 1.945300 -2.549043 -1.036094 35 1 0 0.991284 -2.022534 -2.424078 36 1 0 3.692333 -1.324063 3.308593 37 1 0 -0.389749 -0.048294 3.052972 38 1 0 5.213540 -1.264645 -2.621038 39 8 0 -3.759422 -0.459380 -2.015572 40 1 0 -3.586604 -1.064970 -2.740064 41 1 0 -2.703478 1.868414 -2.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833711 0.000000 3 C 2.863614 1.395225 0.000000 4 C 2.762062 1.394332 2.398365 0.000000 5 C 4.143926 2.417221 1.387091 2.769235 0.000000 6 C 4.077516 2.421011 2.775165 1.388678 2.401190 7 C 4.628158 2.797006 2.407061 2.402958 1.389557 8 O 3.249902 4.039743 5.394082 3.730624 6.267890 9 Si 4.648617 5.125611 6.496470 4.426181 7.161964 10 H 2.441572 3.429333 4.794315 3.330498 5.775697 11 C 1.870952 2.886075 3.565777 3.768702 4.775827 12 C 1.862724 2.921836 3.198039 4.195701 4.562759 13 C 5.111777 4.945204 6.201476 3.840573 6.536480 14 C 5.814058 5.321479 6.425965 4.074975 6.526927 15 C 5.315458 5.049823 6.243746 3.941600 6.518965 16 C 6.591026 5.764014 6.686092 4.394529 6.512693 17 C 6.149071 5.506644 6.502966 4.264177 6.496556 18 C 6.740201 5.848787 6.721450 4.481808 6.495533 19 H 6.045754 5.641877 6.724239 4.500453 6.859406 20 H 5.164512 5.178416 6.411144 4.284494 6.845848 21 H 7.322289 6.363228 7.156064 5.002043 6.830765 22 H 6.599139 5.940545 6.846081 4.794214 6.800786 23 H 7.559032 6.498170 7.213357 5.136800 6.800129 24 H 2.419169 3.786201 4.214366 4.931026 5.561580 25 H 2.475011 2.908297 2.848274 4.187539 4.090966 26 C 2.714747 3.930770 4.286312 5.053662 5.581321 27 C 2.742236 3.660561 3.653867 4.995406 4.967092 28 H 5.710506 3.879592 3.387543 3.385880 2.146876 29 H 3.032359 2.154674 1.083327 3.386427 2.135527 30 H 2.852829 2.150755 3.385048 1.084299 3.853460 31 H 3.701800 4.693160 4.883837 5.784019 6.072014 32 H 3.039166 4.587119 5.121778 5.630797 6.463774 33 H 3.145060 3.503174 3.129319 4.858438 4.304928 34 H 2.456903 2.732655 3.141573 3.565263 4.173594 35 H 2.468985 3.564682 4.446443 4.136788 5.571166 36 H 5.005210 3.395344 2.142019 3.852036 1.082812 37 H 4.900713 3.396256 3.857974 2.140750 3.387227 38 H 3.702510 4.684274 4.577469 6.035356 5.849391 39 O 5.807463 6.246930 7.552734 5.527248 8.149376 40 H 5.850639 6.471635 7.752606 5.922235 8.443216 41 H 5.226669 5.954883 7.347615 5.369915 8.102958 6 7 8 9 10 6 C 0.000000 7 C 1.386781 0.000000 8 O 4.908825 6.067706 0.000000 9 Si 5.354095 6.674816 1.635990 0.000000 10 H 4.633768 5.712836 0.968466 2.306571 0.000000 11 C 4.928519 5.350270 3.550812 5.150455 3.128487 12 C 5.314513 5.465339 4.990609 6.412698 4.136833 13 C 4.359892 5.746347 2.939402 1.859221 3.313404 14 C 4.228773 5.559121 3.764905 2.849690 4.258086 15 C 4.366578 5.706393 3.767853 2.832862 3.824950 16 C 4.122770 5.344516 5.005708 4.147058 5.360753 17 C 4.257106 5.490067 5.006907 4.137523 5.020502 18 C 4.135403 5.306676 5.523019 4.658501 5.680687 19 H 4.694511 5.955442 3.765493 2.971780 4.431883 20 H 4.914824 6.198838 3.776997 2.950039 3.664646 21 H 4.519647 5.591193 5.787185 4.995051 6.200900 22 H 4.733962 5.834711 5.786436 4.979098 5.668355 23 H 4.538776 5.525200 6.571026 5.741453 6.688009 24 H 6.127556 6.393412 5.153761 6.527329 4.258970 25 H 5.120745 5.082582 5.680681 6.982906 4.797860 26 C 6.190537 6.415838 4.794887 6.425809 4.280075 27 C 6.025395 6.015693 5.615086 7.178242 4.915891 28 H 2.146277 1.082592 6.998299 7.474123 6.703309 29 H 3.858381 3.382387 5.949499 7.200987 5.283699 30 H 2.138865 3.380461 2.867225 3.373630 2.570692 31 H 6.816217 6.943108 5.507364 7.136830 5.124806 32 H 6.874939 7.234693 4.732127 6.340340 4.207485 33 H 5.689212 5.463647 6.067770 7.598776 5.423022 34 H 4.499144 4.756682 4.073009 5.569114 3.769543 35 H 5.325388 5.946521 2.915329 4.519272 2.738885 36 H 3.383367 2.146888 7.305685 8.237908 6.798745 37 H 1.082868 2.149806 5.119138 5.237435 4.994446 38 H 7.051878 6.974869 6.518365 8.085935 5.798164 39 O 6.314431 7.605784 2.609315 1.637407 3.533124 40 H 6.797202 8.022491 2.695955 2.244635 3.647163 41 H 6.364939 7.678509 2.543499 1.478755 2.885576 11 12 13 14 15 11 C 0.000000 12 C 2.698701 0.000000 13 C 5.903223 6.903124 0.000000 14 C 6.358692 7.637871 1.397715 0.000000 15 C 6.481264 6.943580 1.396818 2.399110 0.000000 16 C 7.275179 8.329563 2.422959 1.387991 2.772235 17 C 7.377779 7.690050 2.425526 2.776921 1.388700 18 C 7.740434 8.352205 2.799550 2.405238 2.402211 19 H 6.268328 7.897845 2.149580 1.083924 3.383792 20 H 6.492584 6.657665 2.153857 3.387809 1.085627 21 H 7.838420 9.050761 3.402031 2.145455 3.855069 22 H 8.004075 7.976464 3.404043 3.859572 2.146797 23 H 8.593938 9.086637 3.882510 3.386816 3.384398 24 H 3.316331 1.091453 7.184339 8.072902 7.155882 25 H 3.558450 1.089986 7.220849 7.920334 7.094227 26 C 1.530160 2.451574 7.308767 7.853763 7.795297 27 C 2.451912 1.532152 7.803191 8.386631 8.053129 28 H 6.378739 6.504928 6.369266 6.011837 6.286552 29 H 3.532480 2.733046 7.097016 7.396961 7.146463 30 H 3.888975 4.540190 2.819421 3.251102 3.017311 31 H 2.180282 3.428729 8.048750 8.470110 8.646160 32 H 2.161735 2.747021 7.436323 8.125779 7.904591 33 H 2.744401 2.167858 8.031156 8.458622 8.296843 34 H 1.091298 3.255261 6.076086 6.304606 6.705912 35 H 1.089180 3.589183 5.518568 5.974474 6.271560 36 H 5.507514 5.119366 7.605631 7.547365 7.563722 37 H 5.737306 6.275498 3.936878 3.585219 3.920956 38 H 3.428453 2.183242 8.789722 9.430093 8.993884 39 O 5.849276 7.587244 2.807221 3.151430 4.059531 40 H 5.628520 7.555323 3.665473 3.986723 4.908161 41 H 5.963198 6.799596 2.715533 3.950026 3.116779 16 17 18 19 20 16 C 0.000000 17 C 2.405403 0.000000 18 C 1.389543 1.388281 0.000000 19 H 2.142158 3.860804 3.385215 0.000000 20 H 3.857748 2.138114 3.380457 4.287806 0.000000 21 H 1.082856 3.386673 2.146589 2.465568 4.940554 22 H 3.387536 1.082655 2.146624 4.943452 2.459009 23 H 2.147066 2.145493 1.082965 4.278692 4.273232 24 H 8.835126 7.998150 8.799857 8.366527 6.714848 25 H 8.449219 7.671296 8.331975 8.282502 6.816465 26 C 8.772579 8.714834 9.169224 7.776190 7.674110 27 C 9.136773 8.824568 9.339496 8.471317 7.874847 28 H 5.567425 5.856026 5.481672 6.412348 6.865780 29 H 7.730867 7.483165 7.770512 7.651745 7.215031 30 H 3.790901 3.586673 3.938076 3.731740 3.365373 31 H 9.396926 9.550980 9.900728 8.276823 8.599625 32 H 9.139544 8.938357 9.510498 8.060783 7.661992 33 H 9.096014 8.938507 9.321279 8.523967 8.237371 34 H 7.102112 7.455955 7.638522 6.154861 6.874264 35 H 7.036881 7.287511 7.629947 5.762608 6.305934 36 H 7.460029 7.468255 7.418101 7.857173 7.884880 37 H 3.211984 3.577281 3.205558 4.135441 4.647674 38 H 10.193305 9.783825 10.357406 9.521905 8.738311 39 O 4.514508 5.193954 5.377160 2.735905 4.385970 40 H 5.359961 6.080633 6.267395 3.447468 5.156574 41 H 5.096177 4.483089 5.312676 4.251079 2.755993 21 22 23 24 25 21 H 0.000000 22 H 4.282078 0.000000 23 H 2.472881 2.472908 0.000000 24 H 9.633735 8.226252 9.575023 0.000000 25 H 9.159233 7.843110 8.964782 1.752987 0.000000 26 C 9.356525 9.256567 10.009378 2.872475 3.412376 27 C 9.748609 9.218952 10.083476 2.165651 2.211992 28 H 5.650653 6.146420 5.497943 7.438667 6.061218 29 H 8.212600 7.790345 8.277495 3.787723 2.300242 30 H 4.543706 4.235528 4.760286 5.099131 4.700492 31 H 9.892555 10.148434 10.730380 3.880871 4.294373 32 H 9.798269 9.458703 10.406613 2.740726 3.809555 33 H 9.615393 9.345365 9.990640 3.050009 2.452059 34 H 7.538627 8.120977 8.419249 4.084227 3.894722 35 H 7.597864 8.004303 8.555262 4.008504 4.508113 36 H 7.703001 7.714704 7.629063 6.135106 4.533499 37 H 3.544992 4.119347 3.533321 7.024879 6.116661 38 H 10.825048 10.126619 11.097568 2.416050 2.700403 39 O 5.104936 6.147026 6.422437 7.754489 8.249323 40 H 5.890620 7.025219 7.312789 7.695853 8.314645 41 H 6.039810 5.099734 6.363229 6.685287 7.362109 26 27 28 29 30 26 C 0.000000 27 C 1.527080 0.000000 28 H 7.437361 7.014059 0.000000 29 H 3.857014 2.941591 4.272951 0.000000 30 H 5.259891 5.419407 4.274767 4.289835 0.000000 31 H 1.091093 2.186351 7.908311 4.394086 6.038755 32 H 1.093702 2.152956 8.285861 4.727934 5.665492 33 H 2.147807 1.092997 6.390801 2.281268 5.466930 34 H 2.171767 2.834891 5.718514 3.172778 3.892417 35 H 2.198231 3.415203 6.953047 4.552733 3.994804 36 H 6.123093 5.357143 2.473348 2.452135 4.936255 37 H 7.085898 7.027264 2.481851 4.941225 2.451705 38 H 2.186175 1.091291 7.947785 3.740534 6.451138 39 O 7.135305 8.115559 8.329448 8.253772 4.552894 40 H 6.818173 7.933949 8.792492 8.361810 5.014126 41 H 7.044313 7.719038 8.502143 7.978466 4.314843 31 32 33 34 35 31 H 0.000000 32 H 1.760450 0.000000 33 H 2.469451 3.047378 0.000000 34 H 2.449552 3.059905 2.689774 0.000000 35 H 2.658936 2.446370 3.797644 1.764612 0.000000 36 H 6.508230 7.061050 4.549089 4.840352 6.375503 37 H 7.706848 7.716573 6.732365 5.331666 5.983557 38 H 2.593844 2.476342 1.760491 3.852676 4.294256 39 O 7.656915 7.058475 8.487871 6.153854 5.017921 40 H 7.250139 6.682100 8.344843 5.975613 4.687625 41 H 7.848944 6.763291 8.289308 6.566078 5.365746 36 37 38 39 40 36 H 0.000000 37 H 4.284428 0.000000 38 H 6.121938 8.066644 0.000000 39 O 9.199079 6.100314 9.029346 0.000000 40 H 9.467645 6.694235 8.803214 0.959944 0.000000 41 H 9.176908 6.266396 8.516209 2.592115 3.077503 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3803517 0.1862138 0.1388226 Leave Link 202 at Thu Mar 1 14:44:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.6633911219 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027447301 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.6606463918 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3463 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.72% GePol: Cavity surface area = 391.892 Ang**2 GePol: Cavity volume = 492.699 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145732946 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.6460730972 Hartrees. Leave Link 301 at Thu Mar 1 14:44:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 14:44:07 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 14:44:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000124 0.000031 0.000057 Rot= 1.000000 0.000021 -0.000011 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18574712739 Leave Link 401 at Thu Mar 1 14:44:15 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3206. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2068 1555. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 9.09D-14 for 1461 1432. E= -1403.72296695934 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72296695934 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=8.43D-04 OVMax= 8.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1403.72299327793 Delta-E= -0.000026318592 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72299327793 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.04D-04 DE=-2.63D-05 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1403.72299453900 Delta-E= -0.000001261069 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72299453900 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.413D+00 0.641D+00 Coeff: -0.546D-01 0.413D+00 0.641D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=7.25D-05 DE=-1.26D-06 OVMax= 1.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 1.09D+00 8.17D-01 E= -1403.72299469365 Delta-E= -0.000000154648 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72299469365 IErMin= 4 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.910D-01 0.263D+00 0.825D+00 Coeff: 0.244D-02-0.910D-01 0.263D+00 0.825D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.39D-05 DE=-1.55D-07 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 9.51D-01 9.46D-01 E= -1403.72299472708 Delta-E= -0.000000033438 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72299472708 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.540D-01 0.829D-01 0.331D+00 0.637D+00 Coeff: 0.311D-02-0.540D-01 0.829D-01 0.331D+00 0.637D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=2.76D-06 DE=-3.34D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 1.09D+00 9.68D-01 9.73D-01 9.23D-01 E= -1403.72299472885 Delta-E= -0.000000001771 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72299472885 IErMin= 6 ErrMin= 6.28D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.987D-02-0.362D-02 0.164D-01 0.270D+00 0.726D+00 Coeff: 0.101D-02-0.987D-02-0.362D-02 0.164D-01 0.270D+00 0.726D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.81D-06 DE=-1.77D-09 OVMax= 4.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 9.73D-01 9.81D-01 9.96D-01 CP: 9.79D-01 E= -1403.72299472915 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72299472915 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.384D-02-0.125D-01-0.397D-01 0.115D-01 0.282D+00 Coeff-Com: 0.755D+00 Coeff: -0.437D-04 0.384D-02-0.125D-01-0.397D-01 0.115D-01 0.282D+00 Coeff: 0.755D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=8.37D-07 DE=-2.96D-10 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.09D+00 9.73D-01 9.86D-01 1.04D+00 CP: 1.07D+00 8.83D-01 E= -1403.72299472908 Delta-E= 0.000000000074 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72299472915 IErMin= 8 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-04 0.250D-02-0.547D-02-0.195D-01-0.141D-01 0.751D-01 Coeff-Com: 0.333D+00 0.629D+00 Coeff: -0.933D-04 0.250D-02-0.547D-02-0.195D-01-0.141D-01 0.751D-01 Coeff: 0.333D+00 0.629D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=1.47D-07 DE= 7.37D-11 OVMax= 4.13D-07 Error on total polarization charges = 0.00972 SCF Done: E(RM062X) = -1403.72299473 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398792425995D+03 PE=-6.848304623232D+03 EE= 2.272143129411D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.14 (included in total energy above) Leave Link 502 at Thu Mar 1 14:57:26 2018, MaxMem= 3087007744 cpu: 9405.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 14:57:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58009085D+02 Leave Link 801 at Thu Mar 1 14:57:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 14:57:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 14:57:26 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 14:57:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 14:57:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Thu Mar 1 14:57:46 2018, MaxMem= 3087007744 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 14:57:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:01:34 2018, MaxMem= 3087007744 cpu: 2731.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20317166D+00-3.23873980D-01 2.14558870D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000217119 -0.000182089 0.000061698 2 6 -0.000022411 -0.000026576 0.000033703 3 6 0.000029622 0.000070589 0.000010964 4 6 -0.000025879 -0.000102893 0.000057577 5 6 0.000080376 0.000082572 0.000019418 6 6 0.000027147 -0.000089125 0.000067270 7 6 0.000076646 0.000004017 0.000043253 8 8 -0.000201712 -0.000144012 -0.000094865 9 14 -0.000154236 0.000104157 -0.000148750 10 1 -0.000016218 -0.000020394 -0.000002223 11 6 0.000080935 -0.000096139 0.000078049 12 6 -0.000105450 0.000097415 -0.000003568 13 6 -0.000004741 0.000014483 -0.000045660 14 6 0.000071609 -0.000014026 -0.000031049 15 6 0.000005014 0.000012933 -0.000044287 16 6 0.000157756 -0.000052046 -0.000017711 17 6 0.000088619 -0.000023942 -0.000030868 18 6 0.000169447 -0.000052932 -0.000014848 19 1 0.000005394 -0.000001385 -0.000002461 20 1 -0.000004974 0.000002216 -0.000003627 21 1 0.000018960 -0.000005629 -0.000001619 22 1 0.000008038 -0.000002099 -0.000002525 23 1 0.000020290 -0.000007201 -0.000002240 24 1 -0.000015262 0.000002578 -0.000001629 25 1 -0.000015163 0.000014856 -0.000005564 26 6 0.000109104 -0.000022820 0.000099107 27 6 0.000032205 0.000131208 0.000066204 28 1 0.000009477 0.000001305 0.000003684 29 1 0.000001228 0.000011849 -0.000000168 30 1 -0.000003549 -0.000015554 0.000007935 31 1 0.000016774 0.000003781 0.000014384 32 1 0.000006577 -0.000009263 0.000007886 33 1 0.000006514 0.000018868 0.000005630 34 1 0.000010281 -0.000004192 0.000008052 35 1 0.000012060 -0.000015507 0.000007576 36 1 0.000008121 0.000013978 -0.000001100 37 1 0.000003206 -0.000012828 0.000007082 38 1 0.000000726 0.000016038 0.000005513 39 8 -0.000255167 0.000275891 -0.000142054 40 1 -0.000021684 0.000018194 -0.000008530 41 1 0.000007439 0.000003723 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275891 RMS 0.000070067 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:01:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 300 Point Number: 103 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.984025 -0.100443 -1.234156 2 6 1.920816 -0.346955 0.581810 3 6 2.991584 -0.798815 1.353775 4 6 0.708598 -0.076968 1.215686 5 6 2.851028 -0.976358 2.722257 6 6 0.562322 -0.263320 2.584007 7 6 1.635014 -0.711229 3.340227 8 8 -1.172991 -0.114706 -2.005456 9 14 -2.588381 0.625973 -1.652568 10 1 -0.317129 0.331598 -1.926475 11 6 1.919080 -1.855751 -1.878467 12 6 3.799420 0.062478 -1.618266 13 6 -2.800591 1.057050 0.143495 14 6 -3.356672 0.150082 1.050021 15 6 -2.379833 2.299435 0.623645 16 6 -3.489118 0.475923 2.392707 17 6 -2.501315 2.627539 1.967549 18 6 -3.059352 1.714819 2.852344 19 1 -3.700430 -0.815172 0.696458 20 1 -1.954523 3.027247 -0.060451 21 1 -3.929761 -0.233950 3.081539 22 1 -2.168586 3.594686 2.322597 23 1 -3.163373 1.970267 3.899598 24 1 3.887344 0.748650 -2.462486 25 1 4.339539 0.512593 -0.785358 26 6 3.164859 -2.016330 -2.752331 27 6 4.309593 -1.327306 -2.012870 28 1 1.528144 -0.850744 4.408459 29 1 3.946287 -1.014403 0.889381 30 1 -0.134646 0.283719 0.637284 31 1 3.378306 -3.067166 -2.953997 32 1 3.007821 -1.524200 -3.716349 33 1 4.555970 -1.906922 -1.119569 34 1 1.945300 -2.549043 -1.036094 35 1 0.991284 -2.022534 -2.424078 36 1 3.692333 -1.324063 3.308593 37 1 -0.389749 -0.048294 3.052972 38 1 5.213540 -1.264645 -2.621038 39 8 -3.759422 -0.459380 -2.015572 40 1 -3.586604 -1.064970 -2.740064 41 1 -2.703478 1.868414 -2.446173 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 11.97007 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. Point Number104 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:01:35 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.981912 -0.102179 -1.233550 2 6 0 1.920222 -0.347611 0.582607 3 6 0 2.992333 -0.797094 1.354112 4 6 0 0.707919 -0.079513 1.217117 5 6 0 2.852997 -0.974295 2.722749 6 6 0 0.562909 -0.265481 2.585638 7 6 0 1.636890 -0.711106 3.341367 8 8 0 -1.176652 -0.117441 -2.007243 9 14 0 -2.589951 0.627127 -1.654079 10 1 0 -0.319702 0.326613 -1.926992 11 6 0 1.921067 -1.858145 -1.876524 12 6 0 3.796776 0.064900 -1.618379 13 6 0 -2.800643 1.057441 0.142331 14 6 0 -3.354894 0.149693 1.049219 15 6 0 -2.379677 2.299721 0.622514 16 6 0 -3.485251 0.474666 2.392306 17 6 0 -2.499122 2.626989 1.966818 18 6 0 -3.055227 1.713479 2.851983 19 1 0 -3.698823 -0.815520 0.695686 20 1 0 -1.955776 3.028078 -0.061865 21 1 0 -3.924429 -0.235813 3.081450 22 1 0 -2.166243 3.594074 2.321895 23 1 0 -3.157579 1.968229 3.899572 24 1 0 3.882754 0.750227 -2.463487 25 1 0 4.335886 0.517463 -0.786139 26 6 0 3.167411 -2.016850 -2.749958 27 6 0 4.310417 -1.324073 -2.011332 28 1 0 1.530944 -0.850343 4.409728 29 1 0 3.947145 -1.011097 0.889231 30 1 0 -0.136365 0.279403 0.639094 31 1 0 3.383412 -3.067441 -2.950183 32 1 0 3.009305 -1.526419 -3.714660 33 1 0 4.558320 -1.902026 -1.117389 34 1 0 1.948459 -2.550683 -1.033577 35 1 0 0.993814 -2.027387 -2.422318 36 1 0 3.695319 -1.320185 3.308696 37 1 0 -0.389229 -0.051935 3.055138 38 1 0 5.214173 -1.259853 -2.619627 39 8 0 -3.764172 -0.454428 -2.018176 40 1 0 -3.592938 -1.060087 -2.742988 41 1 0 -2.701438 1.870614 -2.446568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833704 0.000000 3 C 2.863539 1.395233 0.000000 4 C 2.762127 1.394331 2.398382 0.000000 5 C 4.143873 2.417231 1.387077 2.769282 0.000000 6 C 4.077553 2.420987 2.775134 1.388691 2.401191 7 C 4.628142 2.796991 2.407031 2.402985 1.389558 8 O 3.251978 4.043629 5.398247 3.734909 6.272567 9 Si 4.648728 5.127821 6.499193 4.429340 7.165673 10 H 2.441752 3.430733 4.795616 3.332621 5.777410 11 C 1.870972 2.886008 3.565172 3.769068 4.775248 12 C 1.862723 2.921636 3.197791 4.195466 4.562460 13 C 5.109854 4.945158 6.202120 3.841593 6.538360 14 C 5.809990 5.319012 6.424691 4.072735 6.527017 15 C 5.313903 5.049663 6.243716 3.943039 6.520049 16 C 6.585549 5.759366 6.682388 4.389858 6.510151 17 C 6.145761 5.504079 6.500448 4.262899 6.495063 18 C 6.735056 5.844079 6.717111 4.477597 6.492145 19 H 6.041652 5.639627 6.723498 4.498107 6.860068 20 H 5.164953 5.180153 6.412543 4.288145 6.848164 21 H 7.315870 6.357410 7.151246 4.995879 6.826970 22 H 6.596262 5.938114 6.843235 4.793389 6.798783 23 H 7.553139 6.492260 7.207482 5.131363 6.794879 24 H 2.419202 3.786221 4.214393 4.931013 5.561602 25 H 2.474939 2.908135 2.848486 4.187071 4.091038 26 C 2.714934 3.930373 4.285073 5.053718 5.579991 27 C 2.742244 3.659922 3.652570 4.994978 4.965676 28 H 5.710492 3.879579 3.387519 3.385900 2.146879 29 H 3.032239 2.154680 1.083318 3.386435 2.135486 30 H 2.852981 2.150788 3.385092 1.084318 3.853526 31 H 3.701866 4.692442 4.882046 5.783802 6.069988 32 H 3.039720 4.587177 5.121001 5.631371 6.462933 33 H 3.144968 3.502250 3.127541 4.857681 4.302961 34 H 2.456885 2.732467 3.140988 3.565283 4.172910 35 H 2.468995 3.565033 4.446248 4.137806 5.571111 36 H 5.005128 3.395354 2.142011 3.852081 1.082811 37 H 4.900784 3.396233 3.857941 2.140751 3.387220 38 H 3.702557 4.683653 4.576169 6.034910 5.847878 39 O 5.810095 6.252026 7.559107 5.532384 8.156810 40 H 5.854481 6.477819 7.760231 5.928012 8.451728 41 H 5.224662 5.954508 7.347166 5.371154 8.103523 6 7 8 9 10 6 C 0.000000 7 C 1.386774 0.000000 8 O 4.913507 6.072568 0.000000 9 Si 5.358403 6.679187 1.636008 0.000000 10 H 4.636099 5.714956 0.968498 2.306257 0.000000 11 C 4.928698 5.350031 3.555699 5.155128 3.129977 12 C 5.314208 5.465014 4.991938 6.411525 4.136318 13 C 4.362724 5.749199 2.939110 1.859207 3.312292 14 C 4.228727 5.559930 3.762720 2.849720 4.254589 15 C 4.369546 5.708770 3.769027 2.832784 3.825785 16 C 4.119805 5.342574 5.003624 4.147052 5.357140 17 C 4.257388 5.489887 5.007393 4.137463 5.020294 18 C 4.132570 5.304156 5.522083 4.658459 5.678477 19 H 4.694340 5.956540 3.762245 2.971906 4.427343 20 H 4.919408 6.202478 3.779659 2.949897 3.667881 21 H 4.514744 5.587641 5.784383 4.995071 6.196359 22 H 4.734342 5.834186 5.787579 4.979023 5.669132 23 H 4.534084 5.520631 6.569974 5.741411 6.685604 24 H 6.127536 6.393413 5.153503 6.524279 4.257689 25 H 5.120277 5.082349 5.681749 6.980872 4.797131 26 C 6.190259 6.414959 4.798985 6.429524 4.281244 27 C 6.024663 6.014554 5.618176 7.179825 4.916287 28 H 2.146266 1.082593 7.003267 7.478934 6.705531 29 H 3.858340 3.382343 5.953274 7.203182 5.284559 30 H 2.138906 3.380506 2.871024 3.376336 2.573060 31 H 6.815536 6.941632 5.512333 7.142183 5.126361 32 H 6.875215 7.234347 4.735264 6.343140 4.208536 33 H 5.688058 5.462010 6.071778 7.601476 5.423780 34 H 4.498957 4.756180 4.078604 5.575004 3.771151 35 H 5.326314 5.946949 2.920805 4.525484 2.740800 36 H 3.383372 2.146899 7.310397 8.241710 6.800350 37 H 1.082866 2.149789 5.123673 5.242235 4.996974 38 H 7.051086 6.973631 6.520948 8.086862 5.798309 39 O 6.320952 7.613282 2.609394 1.637413 3.533088 40 H 6.804169 8.030707 2.695986 2.244637 3.647309 41 H 6.367257 7.680270 2.543686 1.478759 2.885578 11 12 13 14 15 11 C 0.000000 12 C 2.698708 0.000000 13 C 5.905164 6.900085 0.000000 14 C 6.358234 7.633456 1.397729 0.000000 15 C 6.483011 6.940072 1.396799 2.399113 0.000000 16 C 7.272770 8.323546 2.422953 1.387977 2.772234 17 C 7.377382 7.684807 2.425520 2.776928 1.388713 18 C 7.738138 8.345771 2.799538 2.405241 2.402203 19 H 6.267893 7.893924 2.149631 1.083933 3.383819 20 H 6.496004 6.655450 2.153811 3.387792 1.085620 21 H 7.834748 9.044104 3.402032 2.145447 3.855069 22 H 8.003719 7.971099 3.404037 3.859579 2.146811 23 H 8.590522 9.079290 3.882499 3.386815 3.384395 24 H 3.316074 1.091454 7.180005 8.067422 7.151390 25 H 3.558624 1.089989 7.216903 7.915295 7.089396 26 C 1.530180 2.451582 7.309875 7.852905 7.795931 27 C 2.452020 1.532150 7.802375 8.384268 8.051484 28 H 6.378466 6.504594 6.372831 6.013693 6.289583 29 H 3.531555 2.732854 7.097137 7.395458 7.145721 30 H 3.889790 4.540021 2.819663 3.247146 3.019008 31 H 2.180274 3.428722 8.051139 8.470533 8.647762 32 H 2.161724 2.747143 7.436949 8.124465 7.905160 33 H 2.744689 2.167888 8.031170 8.457110 8.295646 34 H 1.091292 3.255694 6.079087 6.305206 6.708340 35 H 1.089189 3.588952 5.521910 5.975157 6.274974 36 H 5.506711 5.119065 7.607661 7.547932 7.564712 37 H 5.737695 6.275193 3.940822 3.586019 3.925535 38 H 3.428514 2.183228 8.788376 9.427416 8.991585 39 O 5.857681 7.589299 2.807477 3.152997 4.058991 40 H 5.638430 7.558982 3.665614 3.987615 4.907842 41 H 5.966250 6.795092 2.715416 3.950835 3.115594 16 17 18 19 20 16 C 0.000000 17 C 2.405408 0.000000 18 C 1.389562 1.388262 0.000000 19 H 2.142128 3.860820 3.385214 0.000000 20 H 3.857740 2.138142 3.380454 4.287813 0.000000 21 H 1.082856 3.386671 2.146604 2.465528 4.940547 22 H 3.387543 1.082654 2.146607 4.943468 2.459056 23 H 2.147080 2.145477 1.082966 4.278679 4.273241 24 H 8.828485 7.992382 8.793046 8.361354 6.711545 25 H 8.442424 7.664607 8.324358 8.278236 6.812692 26 C 8.769746 8.713369 9.166151 7.775656 7.676209 27 C 9.132356 8.820792 9.334413 8.469622 7.874440 28 H 5.566674 5.856712 5.480212 6.414498 6.869826 29 H 7.727045 7.480054 7.765882 7.650917 7.215538 30 H 3.785092 3.585615 3.933601 3.727354 3.369987 31 H 9.395065 9.550269 9.898404 8.277775 8.602596 32 H 9.136664 8.937156 9.507697 8.059498 7.664097 33 H 9.092066 8.934864 9.316324 8.523388 8.237324 34 H 7.100325 7.455980 7.636592 6.155724 6.878216 35 H 7.035829 7.288918 7.629355 5.762934 6.311065 36 H 7.458006 7.466721 7.414957 7.858489 7.886884 37 H 3.209674 3.579486 3.203983 4.135637 4.653628 38 H 10.188622 9.779465 10.351918 9.519991 8.737086 39 O 4.515901 5.193810 5.377814 2.738559 4.384666 40 H 5.360812 6.080562 6.267815 3.448985 5.155755 41 H 5.096835 4.482299 5.312674 4.252511 2.753642 21 22 23 24 25 21 H 0.000000 22 H 4.282076 0.000000 23 H 2.472890 2.472890 0.000000 24 H 9.626562 8.220566 9.567567 0.000000 25 H 9.151965 7.836013 8.956150 1.752998 0.000000 26 C 9.352625 9.254946 10.005129 2.872367 3.412427 27 C 9.743378 9.214779 10.077153 2.165654 2.212012 28 H 5.648280 6.146632 5.494256 7.438677 6.060993 29 H 8.207835 7.786760 8.271375 3.787759 2.300973 30 H 4.536516 4.235478 4.755059 5.099117 4.699892 31 H 9.889552 10.147377 10.726681 3.880825 4.294395 32 H 9.794357 9.457576 10.402863 2.740704 3.809659 33 H 9.610596 9.341067 9.984181 3.050051 2.452168 34 H 7.535442 8.120838 8.415947 4.084378 3.895453 35 H 7.595413 8.005894 8.553672 4.007844 4.508081 36 H 7.699874 7.712434 7.623977 6.135130 4.533756 37 H 3.540077 4.121748 3.529574 7.024850 6.116071 38 H 10.819657 10.121748 11.090839 2.416087 2.700355 39 O 5.106825 6.146540 6.423159 7.754029 8.250662 40 H 5.891807 7.024935 7.313265 7.696839 8.317702 41 H 6.040838 5.098528 6.363261 6.678858 7.356084 26 27 28 29 30 26 C 0.000000 27 C 1.527079 0.000000 28 H 7.436389 7.012838 0.000000 29 H 3.855285 2.939929 4.272911 0.000000 30 H 5.260550 5.419387 4.274802 4.289873 0.000000 31 H 1.091095 2.186347 7.906672 4.391747 6.039296 32 H 1.093696 2.152943 8.285428 4.726617 5.666692 33 H 2.147812 1.092986 6.389059 2.278994 5.466620 34 H 2.171817 2.835388 5.717958 3.172107 3.892776 35 H 2.198178 3.415175 6.953474 4.552073 3.996351 36 H 6.121381 5.355469 2.473367 2.452093 4.936320 37 H 7.085882 7.026672 2.481821 4.941182 2.451733 38 H 2.186153 1.091294 7.946428 3.738894 6.451110 39 O 7.143074 8.121288 8.337443 8.259982 4.556377 40 H 6.827720 7.941538 8.801108 8.369484 5.018028 41 H 7.046120 7.717614 8.504437 7.977184 4.316580 31 32 33 34 35 31 H 0.000000 32 H 1.760435 0.000000 33 H 2.469360 3.047350 0.000000 34 H 2.449389 3.059856 2.690568 0.000000 35 H 2.659048 2.446084 3.797929 1.764593 0.000000 36 H 6.505670 7.059792 4.546816 4.839522 6.375169 37 H 7.706489 7.717143 6.731349 5.331615 5.984792 38 H 2.593903 2.476206 1.760468 3.853140 4.294121 39 O 7.667100 7.064504 8.495342 6.164242 5.027520 40 H 7.262359 6.689636 8.354307 5.987574 4.698594 41 H 7.852605 6.764649 8.288764 6.570080 5.371208 36 37 38 39 40 36 H 0.000000 37 H 4.284423 0.000000 38 H 6.120095 8.065986 0.000000 39 O 9.207014 6.106616 9.034441 0.000000 40 H 9.476772 6.700626 8.810240 0.959946 0.000000 41 H 9.177295 6.269870 8.513910 2.592053 3.077604 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3800854 0.1862681 0.1388119 Leave Link 202 at Thu Mar 1 15:01:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.5863617274 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027445093 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.5836172181 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.80% GePol: Cavity surface area = 391.922 Ang**2 GePol: Cavity volume = 492.751 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145753295 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.5690418885 Hartrees. Leave Link 301 at Thu Mar 1 15:01:36 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 15:01:38 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:01:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000122 0.000034 0.000054 Rot= 1.000000 0.000021 -0.000011 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18577079156 Leave Link 401 at Thu Mar 1 15:01:46 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 3094 117. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-13 for 1465 1432. E= -1403.72299100387 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72299100387 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=8.50D-04 OVMax= 8.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1403.72301756576 Delta-E= -0.000026561891 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72301756576 IErMin= 2 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.04D-04 DE=-2.66D-05 OVMax= 2.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.09D+00 E= -1403.72301884104 Delta-E= -0.000001275279 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72301884104 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.413D+00 0.642D+00 Coeff: -0.546D-01 0.413D+00 0.642D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=7.21D-05 DE=-1.28D-06 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 1.09D+00 8.18D-01 E= -1403.72301899758 Delta-E= -0.000000156533 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72301899758 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.913D-01 0.263D+00 0.826D+00 Coeff: 0.246D-02-0.913D-01 0.263D+00 0.826D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=2.39D-05 DE=-1.57D-07 OVMax= 3.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.09D+00 9.52D-01 9.47D-01 E= -1403.72301903135 Delta-E= -0.000000033772 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72301903135 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.540D-01 0.827D-01 0.331D+00 0.638D+00 Coeff: 0.312D-02-0.540D-01 0.827D-01 0.331D+00 0.638D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=2.79D-06 DE=-3.38D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.09D+00 9.70D-01 9.73D-01 9.23D-01 E= -1403.72301903302 Delta-E= -0.000000001674 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72301903302 IErMin= 6 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.991D-02-0.353D-02 0.166D-01 0.271D+00 0.725D+00 Coeff: 0.101D-02-0.991D-02-0.353D-02 0.166D-01 0.271D+00 0.725D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.83D-06 DE=-1.67D-09 OVMax= 4.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.09D+00 9.75D-01 9.81D-01 9.96D-01 CP: 9.79D-01 E= -1403.72301903320 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72301903320 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.385D-02-0.125D-01-0.397D-01 0.115D-01 0.281D+00 Coeff-Com: 0.756D+00 Coeff: -0.454D-04 0.385D-02-0.125D-01-0.397D-01 0.115D-01 0.281D+00 Coeff: 0.756D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=8.39D-07 DE=-1.74D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.09D+00 9.75D-01 9.86D-01 1.04D+00 CP: 1.07D+00 8.84D-01 E= -1403.72301903335 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72301903335 IErMin= 8 ErrMin= 5.04D-08 ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.251D-02-0.548D-02-0.195D-01-0.141D-01 0.757D-01 Coeff-Com: 0.334D+00 0.627D+00 Coeff: -0.938D-04 0.251D-02-0.548D-02-0.195D-01-0.141D-01 0.757D-01 Coeff: 0.334D+00 0.627D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.48D-07 DE=-1.54D-10 OVMax= 4.13D-07 Error on total polarization charges = 0.00972 SCF Done: E(RM062X) = -1403.72301903 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398792231150D+03 PE=-6.848149488881D+03 EE= 2.272065196809D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 15:14:55 2018, MaxMem= 3087007744 cpu: 9399.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:14:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58032865D+02 Leave Link 801 at Thu Mar 1 15:14:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:14:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:14:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:14:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:14:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40767 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Thu Mar 1 15:15:15 2018, MaxMem= 3087007744 cpu: 234.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:15:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:19:04 2018, MaxMem= 3087007744 cpu: 2740.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20725889D+00-3.24086955D-01 2.16131404D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000219989 -0.000187387 0.000065339 2 6 -0.000023883 -0.000027887 0.000035147 3 6 0.000027486 0.000070813 0.000013138 4 6 -0.000027771 -0.000103962 0.000057987 5 6 0.000077777 0.000084985 0.000021955 6 6 0.000024744 -0.000088285 0.000068048 7 6 0.000073722 0.000006929 0.000044832 8 8 -0.000194153 -0.000139237 -0.000095850 9 14 -0.000144144 0.000102872 -0.000147354 10 1 -0.000016278 -0.000020339 -0.000002181 11 6 0.000079760 -0.000097055 0.000078759 12 6 -0.000107911 0.000096715 -0.000004893 13 6 -0.000001315 0.000013862 -0.000045345 14 6 0.000073004 -0.000014419 -0.000031744 15 6 0.000007644 0.000012269 -0.000043320 16 6 0.000156368 -0.000051954 -0.000018772 17 6 0.000088453 -0.000024112 -0.000030216 18 6 0.000167059 -0.000052885 -0.000015415 19 1 0.000005570 -0.000001389 -0.000002581 20 1 -0.000004588 0.000002177 -0.000003526 21 1 0.000018687 -0.000005636 -0.000001731 22 1 0.000007966 -0.000002115 -0.000002436 23 1 0.000019876 -0.000007155 -0.000002226 24 1 -0.000015639 0.000002785 -0.000001512 25 1 -0.000015090 0.000014634 -0.000005338 26 6 0.000103899 -0.000019789 0.000093418 27 6 0.000029013 0.000132486 0.000058116 28 1 0.000009190 0.000001712 0.000003808 29 1 0.000001075 0.000011809 0.000000033 30 1 -0.000003559 -0.000015783 0.000008085 31 1 0.000016444 0.000004109 0.000013426 32 1 0.000005716 -0.000008804 0.000007596 33 1 0.000006547 0.000018852 0.000004794 34 1 0.000010689 -0.000004131 0.000007901 35 1 0.000012132 -0.000015797 0.000007991 36 1 0.000007738 0.000014358 -0.000000911 37 1 0.000003026 -0.000012760 0.000007077 38 1 0.000000017 0.000016283 0.000004657 39 8 -0.000245569 0.000271004 -0.000139023 40 1 -0.000021216 0.000018558 -0.000008050 41 1 0.000007500 0.000003669 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271004 RMS 0.000069121 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:19:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 300 Point Number: 104 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.981912 -0.102179 -1.233550 2 6 1.920222 -0.347611 0.582607 3 6 2.992333 -0.797094 1.354112 4 6 0.707919 -0.079513 1.217117 5 6 2.852997 -0.974295 2.722749 6 6 0.562909 -0.265481 2.585638 7 6 1.636890 -0.711106 3.341367 8 8 -1.176652 -0.117441 -2.007243 9 14 -2.589951 0.627127 -1.654079 10 1 -0.319702 0.326613 -1.926992 11 6 1.921067 -1.858145 -1.876524 12 6 3.796776 0.064900 -1.618379 13 6 -2.800643 1.057441 0.142331 14 6 -3.354894 0.149693 1.049219 15 6 -2.379677 2.299721 0.622514 16 6 -3.485251 0.474666 2.392306 17 6 -2.499122 2.626989 1.966818 18 6 -3.055227 1.713479 2.851983 19 1 -3.698823 -0.815520 0.695686 20 1 -1.955776 3.028078 -0.061865 21 1 -3.924429 -0.235813 3.081450 22 1 -2.166243 3.594074 2.321895 23 1 -3.157579 1.968229 3.899572 24 1 3.882754 0.750227 -2.463487 25 1 4.335886 0.517463 -0.786139 26 6 3.167411 -2.016850 -2.749958 27 6 4.310417 -1.324073 -2.011332 28 1 1.530944 -0.850343 4.409728 29 1 3.947145 -1.011097 0.889231 30 1 -0.136365 0.279403 0.639094 31 1 3.383412 -3.067441 -2.950183 32 1 3.009305 -1.526419 -3.714660 33 1 4.558320 -1.902026 -1.117389 34 1 1.948459 -2.550683 -1.033577 35 1 0.993814 -2.027387 -2.422318 36 1 3.695319 -1.320185 3.308696 37 1 -0.389229 -0.051935 3.055138 38 1 5.214173 -1.259853 -2.619627 39 8 -3.764172 -0.454428 -2.018176 40 1 -3.592938 -1.060087 -2.742988 41 1 -2.701438 1.870614 -2.446568 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.08652 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. Point Number105 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:19:05 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.979743 -0.103985 -1.232904 2 6 0 1.919583 -0.348304 0.583447 3 6 0 2.993043 -0.795348 1.354506 4 6 0 0.707186 -0.082113 1.218581 5 6 0 2.854931 -0.972150 2.723305 6 6 0 0.563445 -0.267647 2.587307 7 6 0 1.638725 -0.710915 3.342562 8 8 0 -1.180236 -0.120133 -2.009075 9 14 0 -2.591439 0.628282 -1.655597 10 1 0 -0.322196 0.321641 -1.927493 11 6 0 1.923053 -1.860594 -1.874540 12 6 0 3.794043 0.067338 -1.618520 13 6 0 -2.800614 1.057822 0.141163 14 6 0 -3.353059 0.149292 1.048392 15 6 0 -2.379454 2.299995 0.621395 16 6 0 -3.481368 0.473394 2.391872 17 6 0 -2.496904 2.626426 1.966091 18 6 0 -3.051106 1.712126 2.851604 19 1 0 -3.697146 -0.815883 0.694877 20 1 0 -1.956942 3.028898 -0.063250 21 1 0 -3.919099 -0.237693 3.081310 22 1 0 -2.163889 3.593448 2.321209 23 1 0 -3.151824 1.966178 3.899522 24 1 0 3.878012 0.751888 -2.464458 25 1 0 4.332168 0.522291 -0.786940 26 6 0 3.169873 -2.017300 -2.747689 27 6 0 4.311175 -1.320765 -2.009962 28 1 0 1.533708 -0.849829 4.411058 29 1 0 3.947966 -1.007760 0.889142 30 1 0 -0.138144 0.274986 0.640927 31 1 0 3.388464 -3.067615 -2.946563 32 1 0 3.010579 -1.528516 -3.713024 33 1 0 4.560700 -1.897092 -1.115433 34 1 0 1.951778 -2.552388 -1.031033 35 1 0 0.996298 -2.032359 -2.420409 36 1 0 3.698277 -1.316171 3.308876 37 1 0 -0.388766 -0.055593 3.057330 38 1 0 5.214681 -1.254907 -2.618459 39 8 0 -3.768811 -0.449490 -2.020756 40 1 0 -3.599187 -1.055174 -2.745928 41 1 0 -2.699360 1.872802 -2.446965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833696 0.000000 3 C 2.863468 1.395241 0.000000 4 C 2.762183 1.394331 2.398400 0.000000 5 C 4.143821 2.417240 1.387063 2.769326 0.000000 6 C 4.077585 2.420965 2.775106 1.388703 2.401192 7 C 4.628125 2.796977 2.407004 2.403009 1.389560 8 O 3.253947 4.047482 5.402393 3.739194 6.277254 9 Si 4.648719 5.129947 6.501837 4.432436 7.169317 10 H 2.441831 3.432087 4.796873 3.334731 5.779096 11 C 1.870986 2.885955 3.564599 3.769447 4.774716 12 C 1.862723 2.921476 3.197610 4.195255 4.562227 13 C 5.107804 4.945003 6.202652 3.842517 6.540139 14 C 5.805793 5.316439 6.423321 4.070393 6.527028 15 C 5.312264 5.049420 6.243583 3.944416 6.521023 16 C 6.579977 5.754638 6.678610 4.385110 6.507544 17 C 6.142400 5.501461 6.497852 4.261589 6.493477 18 C 6.729851 5.839319 6.712709 4.473345 6.488687 19 H 6.037401 5.637259 6.722661 4.495646 6.860660 20 H 5.165320 5.181810 6.413832 4.291743 6.850357 21 H 7.309354 6.351516 7.146365 4.989637 6.823128 22 H 6.593361 5.935652 6.840321 4.792558 6.796684 23 H 7.547207 6.486319 7.201563 5.125904 6.789577 24 H 2.419230 3.786238 4.214451 4.930971 5.561645 25 H 2.474875 2.908000 2.848723 4.186635 4.091137 26 C 2.715098 3.930043 4.283974 5.053817 5.578826 27 C 2.742252 3.659394 3.651462 4.994645 4.964473 28 H 5.710476 3.879566 3.387497 3.385917 2.146881 29 H 3.032126 2.154686 1.083310 3.386445 2.135450 30 H 2.853122 2.150821 3.385135 1.084337 3.853588 31 H 3.701922 4.691826 4.880445 5.783675 6.068198 32 H 3.040215 4.587247 5.120322 5.631911 6.462205 33 H 3.144896 3.501491 3.126018 4.857092 4.301288 34 H 2.456870 2.732319 3.140417 3.565394 4.172276 35 H 2.469000 3.565340 4.446029 4.138755 5.571028 36 H 5.005049 3.395362 2.142003 3.852124 1.082810 37 H 4.900845 3.396211 3.857911 2.140750 3.387214 38 H 3.702595 4.683141 4.575076 6.034553 5.846608 39 O 5.812569 6.256991 7.565360 5.537402 8.164143 40 H 5.858196 6.483920 7.767790 5.933720 8.460203 41 H 5.222608 5.954103 7.346676 5.372381 8.104047 6 7 8 9 10 6 C 0.000000 7 C 1.386767 0.000000 8 O 4.918223 6.077465 0.000000 9 Si 5.362669 6.683512 1.636021 0.000000 10 H 4.638431 5.717068 0.968531 2.305953 0.000000 11 C 4.928904 5.349837 3.560577 5.159756 3.131469 12 C 5.313940 5.464742 4.993108 6.410180 4.135645 13 C 4.365476 5.751966 2.938831 1.859195 3.311171 14 C 4.228605 5.560672 3.760566 2.849746 4.251085 15 C 4.372443 5.711051 3.770215 2.832711 3.826620 16 C 4.116777 5.340577 5.001581 4.147043 5.353532 17 C 4.257617 5.489621 5.007908 4.137407 5.020098 18 C 4.129689 5.301574 5.521189 4.658419 5.676281 19 H 4.694092 5.957582 3.759024 2.972024 4.422790 20 H 4.923922 6.206012 3.782315 2.949765 3.671108 21 H 4.509783 5.584049 5.781627 4.995085 6.191823 22 H 4.734682 5.833574 5.788749 4.978955 5.669923 23 H 4.529360 5.516012 6.568970 5.741371 6.683217 24 H 6.127491 6.393409 5.153025 6.520992 4.256195 25 H 5.119845 5.082147 5.682685 6.978691 4.796272 26 C 6.190067 6.414219 4.802940 6.433077 4.282279 27 C 6.024070 6.013602 5.621131 7.181256 4.916546 28 H 2.146256 1.082594 7.008285 7.483713 6.707753 29 H 3.858305 3.382303 5.957013 7.205286 5.285360 30 H 2.138942 3.380546 2.874820 3.378979 2.575429 31 H 6.815003 6.940368 5.517205 7.147411 5.127822 32 H 6.875495 7.234068 4.738134 6.345659 4.209346 33 H 5.687128 5.460647 6.075732 7.604103 5.424472 34 H 4.498877 4.755770 4.084353 5.581000 3.772882 35 H 5.327175 5.947332 2.926278 4.531645 2.742756 36 H 3.383376 2.146910 7.315121 8.245448 6.801926 37 H 1.082864 2.149774 5.128260 5.247012 4.999520 38 H 7.050438 6.972600 6.523344 8.087584 5.798271 39 O 6.327382 7.620693 2.609470 1.637418 3.533057 40 H 6.811102 8.038902 2.696030 2.244639 3.647481 41 H 6.369562 7.682005 2.543870 1.478763 2.885629 11 12 13 14 15 11 C 0.000000 12 C 2.698717 0.000000 13 C 5.907050 6.896886 0.000000 14 C 6.357714 7.628905 1.397744 0.000000 15 C 6.484733 6.936429 1.396780 2.399116 0.000000 16 C 7.270319 8.317435 2.422947 1.387964 2.772233 17 C 7.376978 7.679477 2.425515 2.776935 1.388726 18 C 7.735827 8.339268 2.799527 2.405244 2.402194 19 H 6.267373 7.889854 2.149683 1.083942 3.383845 20 H 6.499405 6.653084 2.153766 3.387775 1.085612 21 H 7.831028 9.037367 3.402033 2.145440 3.855068 22 H 8.003373 7.965668 3.404030 3.859586 2.146825 23 H 8.587104 9.071904 3.882489 3.386814 3.384391 24 H 3.315861 1.091453 7.175437 8.061739 7.146678 25 H 3.558771 1.089993 7.212817 7.910138 7.084455 26 C 1.530197 2.451597 7.310851 7.851941 7.796460 27 C 2.452117 1.532150 7.801445 8.381830 8.049749 28 H 6.378243 6.504315 6.376322 6.015501 6.292518 29 H 3.530657 2.732745 7.097142 7.393855 7.144871 30 H 3.890606 4.539858 2.819812 3.243070 3.020681 31 H 2.180266 3.428720 8.053444 8.470908 8.649303 32 H 2.161714 2.747274 7.437328 8.122931 7.905513 33 H 2.744951 2.167912 8.031157 8.455613 8.294447 34 H 1.091287 3.256078 6.082177 6.305900 6.710865 35 H 1.089197 3.588751 5.525161 5.975708 6.278341 36 H 5.505962 5.118838 7.609588 7.548424 7.565582 37 H 5.738108 6.274917 3.944709 3.586759 3.930065 38 H 3.428569 2.183214 8.786875 9.424634 8.989153 39 O 5.865996 7.591157 2.807720 3.154530 4.058441 40 H 5.648287 7.562468 3.665756 3.988506 4.907522 41 H 5.969306 6.790457 2.715299 3.951624 3.114429 16 17 18 19 20 16 C 0.000000 17 C 2.405411 0.000000 18 C 1.389581 1.388242 0.000000 19 H 2.142099 3.860836 3.385213 0.000000 20 H 3.857732 2.138169 3.380452 4.287820 0.000000 21 H 1.082857 3.386669 2.146619 2.465488 4.940539 22 H 3.387548 1.082654 2.146590 4.943484 2.459103 23 H 2.147094 2.145461 1.082967 4.278666 4.273251 24 H 8.821677 7.986439 8.786083 8.355976 6.708001 25 H 8.435554 7.657857 8.316696 8.273837 6.808796 26 C 8.766849 8.711846 9.163038 7.774999 7.678187 27 C 9.127917 8.816986 9.329331 8.467837 7.873916 28 H 5.565881 5.857307 5.478689 6.416619 6.873761 29 H 7.723149 7.476862 7.761188 7.649987 7.215927 30 H 3.779196 3.584561 3.929098 3.722822 3.374600 31 H 9.393201 9.549545 9.896096 8.278662 8.605482 32 H 9.133607 8.935785 9.504742 8.057978 7.665973 33 H 9.088193 8.931280 9.311467 8.522808 8.237240 34 H 7.098641 7.456113 7.634775 6.156668 6.882256 35 H 7.034653 7.290275 7.628680 5.763093 6.316181 36 H 7.455920 7.465079 7.411737 7.859744 7.888749 37 H 3.207312 3.581657 3.202375 4.135771 4.659536 38 H 10.183895 9.775039 10.346405 9.517962 8.735689 39 O 4.517258 5.193646 5.378436 2.741175 4.383364 40 H 5.361659 6.080488 6.268230 3.450506 5.154937 41 H 5.097472 4.481518 5.312662 4.253912 2.751334 21 22 23 24 25 21 H 0.000000 22 H 4.282074 0.000000 23 H 2.472899 2.472872 0.000000 24 H 9.619239 8.214721 9.559986 0.000000 25 H 9.144634 7.828879 8.947506 1.753008 0.000000 26 C 9.348676 9.253282 10.000867 2.872295 3.412475 27 C 9.738146 9.210591 10.070866 2.165661 2.212030 28 H 5.645888 6.146740 5.490517 7.438682 6.060798 29 H 8.203007 7.783104 8.265211 3.787861 2.301721 30 H 4.529230 4.235467 4.749824 5.099055 4.699324 31 H 9.886566 10.146320 10.723027 3.880810 4.294411 32 H 9.790282 9.456299 10.398987 2.740730 3.809773 33 H 9.605896 9.336843 9.977858 3.050086 2.452254 34 H 7.532355 8.120809 8.412761 4.084523 3.896086 35 H 7.592816 8.007461 8.552002 4.007274 4.508046 36 H 7.696708 7.710048 7.618829 6.135191 4.534035 37 H 3.535107 4.124129 3.525809 7.024783 6.115520 38 H 10.814251 10.116826 11.084127 2.416118 2.700320 39 O 5.108671 6.146038 6.423847 7.753327 8.251819 40 H 5.892989 7.024646 7.313734 7.697610 8.320602 41 H 6.041835 5.097336 6.363280 6.672225 7.349962 26 27 28 29 30 26 C 0.000000 27 C 1.527080 0.000000 28 H 7.435568 7.011818 0.000000 29 H 3.853717 2.938485 4.272877 0.000000 30 H 5.261204 5.419416 4.274831 4.289912 0.000000 31 H 1.091098 2.186344 7.905269 4.389610 6.039870 32 H 1.093689 2.152935 8.285075 4.725443 5.667801 33 H 2.147814 1.092976 6.387608 2.276988 5.466430 34 H 2.171861 2.835833 5.717503 3.171390 3.893233 35 H 2.198128 3.415149 6.953857 4.551404 3.997822 36 H 6.119867 5.354036 2.473386 2.452055 4.936381 37 H 7.085933 7.026205 2.481794 4.941145 2.451753 38 H 2.186134 1.091297 7.945298 3.737501 6.451117 39 O 7.150649 8.126832 8.345371 8.266064 4.559733 40 H 6.837094 7.948962 8.809723 8.377082 5.021846 41 H 7.047781 7.716051 8.506707 7.975850 4.318324 31 32 33 34 35 31 H 0.000000 32 H 1.760421 0.000000 33 H 2.469270 3.047326 0.000000 34 H 2.449241 3.059812 2.691284 0.000000 35 H 2.659145 2.445820 3.798186 1.764579 0.000000 36 H 6.503388 7.058689 4.544860 4.838729 6.374819 37 H 7.706262 7.717690 6.730549 5.331683 5.985953 38 H 2.593960 2.476085 1.760449 3.853558 4.293997 39 O 7.677127 7.070233 8.502700 6.174695 5.037009 40 H 7.274437 6.696889 8.363676 5.999643 4.709494 41 H 7.856138 6.765742 8.288157 6.574211 5.376697 36 37 38 39 40 36 H 0.000000 37 H 4.284420 0.000000 38 H 6.118541 8.065455 0.000000 39 O 9.214853 6.112840 9.039307 0.000000 40 H 9.485871 6.706994 8.817052 0.959948 0.000000 41 H 9.177637 6.273341 8.511405 2.591991 3.077680 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3798161 0.1863280 0.1388035 Leave Link 202 at Thu Mar 1 15:19:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.5163482113 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027443173 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.5136038940 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.93D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 391.948 Ang**2 GePol: Cavity volume = 492.799 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145774165 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.4990264774 Hartrees. Leave Link 301 at Thu Mar 1 15:19:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87840. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 15:19:08 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:19:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000121 0.000037 0.000052 Rot= 1.000000 0.000020 -0.000011 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18579418204 Leave Link 401 at Thu Mar 1 15:19:16 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2123 1579. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-13 for 1519 1432. E= -1403.72301481328 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72301481328 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=8.57D-04 OVMax= 8.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1403.72304155399 Delta-E= -0.000026740708 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72304155399 IErMin= 2 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.04D-04 DE=-2.67D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.09D+00 E= -1403.72304283900 Delta-E= -0.000001285008 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72304283900 IErMin= 3 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.413D+00 0.641D+00 Coeff: -0.546D-01 0.413D+00 0.641D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.93D-07 MaxDP=7.14D-05 DE=-1.29D-06 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.00D-07 CP: 1.00D+00 1.09D+00 8.19D-01 E= -1403.72304299722 Delta-E= -0.000000158226 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72304299722 IErMin= 4 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.914D-01 0.263D+00 0.826D+00 Coeff: 0.246D-02-0.914D-01 0.263D+00 0.826D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=2.38D-05 DE=-1.58D-07 OVMax= 3.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 9.53D-01 9.48D-01 E= -1403.72304303134 Delta-E= -0.000000034114 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72304303134 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.541D-01 0.826D-01 0.331D+00 0.637D+00 Coeff: 0.312D-02-0.541D-01 0.826D-01 0.331D+00 0.637D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=2.83D-06 DE=-3.41D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 1.09D+00 9.70D-01 9.74D-01 9.22D-01 E= -1403.72304303306 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72304303306 IErMin= 6 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.100D-01-0.337D-02 0.171D-01 0.271D+00 0.724D+00 Coeff: 0.102D-02-0.100D-01-0.337D-02 0.171D-01 0.271D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.85D-06 DE=-1.73D-09 OVMax= 4.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.09D+00 9.76D-01 9.82D-01 9.96D-01 CP: 9.80D-01 E= -1403.72304303333 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72304303333 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-04 0.386D-02-0.124D-01-0.396D-01 0.112D-01 0.280D+00 Coeff-Com: 0.757D+00 Coeff: -0.461D-04 0.386D-02-0.124D-01-0.396D-01 0.112D-01 0.280D+00 Coeff: 0.757D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=8.44D-07 DE=-2.69D-10 OVMax= 2.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.09D+00 9.76D-01 9.88D-01 1.04D+00 CP: 1.07D+00 8.84D-01 E= -1403.72304303343 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72304303343 IErMin= 8 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-04 0.252D-02-0.549D-02-0.196D-01-0.141D-01 0.762D-01 Coeff-Com: 0.335D+00 0.626D+00 Coeff: -0.941D-04 0.252D-02-0.549D-02-0.196D-01-0.141D-01 0.762D-01 Coeff: 0.335D+00 0.626D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=1.50D-07 DE=-1.00D-10 OVMax= 4.13D-07 Error on total polarization charges = 0.00971 SCF Done: E(RM062X) = -1403.72304303 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398792050594D+03 PE=-6.848008442864D+03 EE= 2.271994322759D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 15:32:23 2018, MaxMem= 3087007744 cpu: 9372.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:32:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58053891D+02 Leave Link 801 at Thu Mar 1 15:32:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:32:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:32:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:32:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:32:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87840. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Thu Mar 1 15:32:44 2018, MaxMem= 3087007744 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:32:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:36:32 2018, MaxMem= 3087007744 cpu: 2735.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21136734D+00-3.24264089D-01 2.17718765D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000222909 -0.000192199 0.000068784 2 6 -0.000025312 -0.000028958 0.000036472 3 6 0.000025512 0.000070884 0.000015013 4 6 -0.000029406 -0.000104667 0.000058579 5 6 0.000075456 0.000086956 0.000024112 6 6 0.000022638 -0.000087409 0.000068808 7 6 0.000071221 0.000009449 0.000046299 8 8 -0.000187489 -0.000134968 -0.000097138 9 14 -0.000134782 0.000101861 -0.000146128 10 1 -0.000016416 -0.000020533 -0.000002114 11 6 0.000078711 -0.000097843 0.000079535 12 6 -0.000110338 0.000096106 -0.000005904 13 6 0.000001958 0.000013273 -0.000045048 14 6 0.000074363 -0.000014833 -0.000032411 15 6 0.000010193 0.000011575 -0.000042412 16 6 0.000155068 -0.000051886 -0.000019768 17 6 0.000088383 -0.000024316 -0.000029666 18 6 0.000164813 -0.000052851 -0.000015927 19 1 0.000005718 -0.000001492 -0.000002556 20 1 -0.000004208 0.000002138 -0.000003422 21 1 0.000018414 -0.000005648 -0.000001830 22 1 0.000007908 -0.000002135 -0.000002348 23 1 0.000019485 -0.000007105 -0.000002201 24 1 -0.000015980 0.000002982 -0.000001385 25 1 -0.000015074 0.000014449 -0.000005154 26 6 0.000099060 -0.000016776 0.000088186 27 6 0.000026063 0.000133736 0.000051022 28 1 0.000008949 0.000002055 0.000003920 29 1 0.000000943 0.000011777 0.000000262 30 1 -0.000003559 -0.000015937 0.000008216 31 1 0.000016120 0.000004419 0.000012542 32 1 0.000004925 -0.000008332 0.000007324 33 1 0.000006567 0.000018779 0.000004009 34 1 0.000011090 -0.000004025 0.000007718 35 1 0.000012193 -0.000016113 0.000008414 36 1 0.000007402 0.000014664 -0.000000754 37 1 0.000002878 -0.000012685 0.000007107 38 1 -0.000000653 0.000016501 0.000003920 39 8 -0.000236839 0.000266968 -0.000136604 40 1 -0.000020663 0.000018545 -0.000007764 41 1 0.000007594 0.000003592 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266968 RMS 0.000068351 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:36:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 300 Point Number: 105 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.979743 -0.103985 -1.232904 2 6 1.919583 -0.348304 0.583447 3 6 2.993043 -0.795348 1.354506 4 6 0.707186 -0.082113 1.218581 5 6 2.854931 -0.972150 2.723305 6 6 0.563445 -0.267647 2.587307 7 6 1.638725 -0.710915 3.342562 8 8 -1.180236 -0.120133 -2.009075 9 14 -2.591439 0.628282 -1.655597 10 1 -0.322196 0.321641 -1.927493 11 6 1.923053 -1.860594 -1.874540 12 6 3.794043 0.067338 -1.618520 13 6 -2.800614 1.057822 0.141163 14 6 -3.353059 0.149292 1.048392 15 6 -2.379454 2.299995 0.621395 16 6 -3.481368 0.473394 2.391872 17 6 -2.496904 2.626426 1.966091 18 6 -3.051106 1.712126 2.851604 19 1 -3.697146 -0.815883 0.694877 20 1 -1.956942 3.028898 -0.063250 21 1 -3.919099 -0.237693 3.081310 22 1 -2.163889 3.593448 2.321209 23 1 -3.151824 1.966178 3.899522 24 1 3.878012 0.751888 -2.464458 25 1 4.332168 0.522291 -0.786940 26 6 3.169873 -2.017300 -2.747689 27 6 4.311175 -1.320765 -2.009962 28 1 1.533708 -0.849829 4.411058 29 1 3.947966 -1.007760 0.889142 30 1 -0.138144 0.274986 0.640927 31 1 3.388464 -3.067615 -2.946563 32 1 3.010579 -1.528516 -3.713024 33 1 4.560700 -1.897092 -1.115433 34 1 1.951778 -2.552388 -1.031033 35 1 0.996298 -2.032359 -2.420409 36 1 3.698277 -1.316171 3.308876 37 1 -0.388766 -0.055593 3.057330 38 1 5.214681 -1.254907 -2.618459 39 8 -3.768811 -0.449490 -2.020756 40 1 -3.599187 -1.055174 -2.745928 41 1 -2.699360 1.872802 -2.446965 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.20297 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. Point Number106 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:36:33 2018, MaxMem= 3087007744 cpu: 6.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.977520 -0.105855 -1.232217 2 6 0 1.918900 -0.349028 0.584327 3 6 0 2.993715 -0.793583 1.354950 4 6 0 0.706408 -0.084754 1.220079 5 6 0 2.856829 -0.969936 2.723917 6 6 0 0.563936 -0.269811 2.589013 7 6 0 1.640524 -0.710664 3.343806 8 8 0 -1.183749 -0.122787 -2.010953 9 14 0 -2.592846 0.629439 -1.657119 10 1 0 -0.324614 0.316668 -1.927974 11 6 0 1.925038 -1.863090 -1.872519 12 6 0 3.791227 0.069790 -1.618683 13 6 0 -2.800504 1.058188 0.139993 14 6 0 -3.351170 0.148876 1.047543 15 6 0 -2.379166 2.300255 0.620288 16 6 0 -3.477475 0.472110 2.391407 17 6 0 -2.494664 2.625849 1.965369 18 6 0 -3.046993 1.710761 2.851207 19 1 0 -3.695404 -0.816260 0.694038 20 1 0 -1.958022 3.029704 -0.064606 21 1 0 -3.913779 -0.239585 3.081123 22 1 0 -2.161525 3.592810 2.320538 23 1 0 -3.146115 1.964117 3.899447 24 1 0 3.873130 0.753627 -2.465400 25 1 0 4.328386 0.527079 -0.787757 26 6 0 3.172247 -2.017679 -2.745519 27 6 0 4.311867 -1.317389 -2.008747 28 1 0 1.536441 -0.849217 4.412442 29 1 0 3.948751 -1.004402 0.889107 30 1 0 -0.139973 0.270492 0.642789 31 1 0 3.393460 -3.067686 -2.943133 32 1 0 3.011653 -1.530489 -3.711437 33 1 0 4.563098 -1.892128 -1.113686 34 1 0 1.955250 -2.554146 -1.028465 35 1 0 0.998739 -2.037442 -2.418358 36 1 0 3.701205 -1.312044 3.309124 37 1 0 -0.388353 -0.059258 3.059550 38 1 0 5.215069 -1.249823 -2.617513 39 8 0 -3.773341 -0.444567 -2.023321 40 1 0 -3.605326 -1.050259 -2.748862 41 1 0 -2.697243 1.874981 -2.447359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833686 0.000000 3 C 2.863399 1.395248 0.000000 4 C 2.762232 1.394331 2.398417 0.000000 5 C 4.143769 2.417248 1.387051 2.769367 0.000000 6 C 4.077610 2.420944 2.775081 1.388714 2.401194 7 C 4.628104 2.796962 2.406980 2.403030 1.389562 8 O 3.255816 4.051308 5.406522 3.743489 6.281953 9 Si 4.648596 5.131991 6.504400 4.435472 7.172897 10 H 2.441808 3.433389 4.798078 3.336822 5.780746 11 C 1.870994 2.885916 3.564052 3.769841 4.774221 12 C 1.862723 2.921347 3.197488 4.195064 4.562051 13 C 5.105632 4.944741 6.203076 3.843349 6.541818 14 C 5.801477 5.313766 6.421861 4.067959 6.526962 15 C 5.310542 5.049095 6.243349 3.945729 6.521890 16 C 6.574319 5.749841 6.674768 4.380295 6.504881 17 C 6.138990 5.498792 6.495186 4.260245 6.491807 18 C 6.724596 5.834516 6.708255 4.469057 6.485173 19 H 6.033010 5.634781 6.721729 4.493080 6.861180 20 H 5.165611 5.183383 6.415010 4.295282 6.852428 21 H 7.302753 6.345559 7.141433 4.983331 6.819249 22 H 6.590439 5.933159 6.837346 4.791714 6.794501 23 H 7.541246 6.480358 7.195616 5.120431 6.784238 24 H 2.419253 3.786251 4.214535 4.930899 5.561704 25 H 2.474817 2.907886 2.848979 4.186223 4.091257 26 C 2.715239 3.929777 4.283004 5.053961 5.577811 27 C 2.742260 3.658968 3.650527 4.994401 4.963463 28 H 5.710457 3.879552 3.387477 3.385933 2.146884 29 H 3.032022 2.154693 1.083304 3.386456 2.135418 30 H 2.853255 2.150856 3.385178 1.084354 3.853646 31 H 3.701967 4.691311 4.879022 5.783638 6.066629 32 H 3.040648 4.587324 5.119729 5.632419 6.461576 33 H 3.144842 3.500884 3.124728 4.856657 4.299882 34 H 2.456856 2.732208 3.139850 3.565593 4.171683 35 H 2.469002 3.565607 4.445781 4.139646 5.570912 36 H 5.004974 3.395369 2.141995 3.852164 1.082809 37 H 4.900898 3.396191 3.857886 2.140749 3.387210 38 H 3.702625 4.682728 4.574170 6.034279 5.845555 39 O 5.814892 6.261833 7.571497 5.542315 8.171379 40 H 5.861765 6.489911 7.775249 5.939339 8.468602 41 H 5.220506 5.953663 7.346141 5.373592 8.104528 6 7 8 9 10 6 C 0.000000 7 C 1.386760 0.000000 8 O 4.922978 6.082398 0.000000 9 Si 5.366896 6.687791 1.636031 0.000000 10 H 4.640760 5.719165 0.968565 2.305659 0.000000 11 C 4.929139 5.349680 3.565442 5.164337 3.132947 12 C 5.313703 5.464516 4.994131 6.408671 4.134822 13 C 4.368151 5.754649 2.938566 1.859183 3.310041 14 C 4.228415 5.561353 3.758445 2.849770 4.247575 15 C 4.375268 5.713238 3.771417 2.832644 3.827458 16 C 4.113697 5.338533 4.999586 4.147034 5.349930 17 C 4.257795 5.489280 5.008457 4.137356 5.019915 18 C 4.126770 5.298941 5.520343 4.658381 5.674100 19 H 4.693775 5.958570 3.755835 2.972141 4.418223 20 H 4.928363 6.209441 3.784966 2.949640 3.674333 21 H 4.504778 5.580431 5.778923 4.995098 6.187291 22 H 4.734983 5.832885 5.789950 4.978892 5.670732 23 H 4.524616 5.511361 6.568019 5.741332 6.680852 24 H 6.127421 6.393399 5.152344 6.517483 4.254506 25 H 5.119442 5.081970 5.683499 6.976369 4.795287 26 C 6.189956 6.413605 4.806756 6.436469 4.283176 27 C 6.023604 6.012820 5.623955 7.182537 4.916668 28 H 2.146245 1.082595 7.013354 7.488458 6.709969 29 H 3.858273 3.382268 5.960717 7.207301 5.286097 30 H 2.138973 3.380581 2.878625 3.381568 2.577799 31 H 6.814613 6.939304 5.521977 7.152511 5.129179 32 H 6.875776 7.233848 4.740745 6.347906 4.209918 33 H 5.686404 5.459535 6.079630 7.606652 5.425088 34 H 4.498898 4.755442 4.090245 5.587092 3.774715 35 H 5.327977 5.947669 2.931747 4.537756 2.744737 36 H 3.383381 2.146921 7.319859 8.249122 6.803464 37 H 1.082863 2.149761 5.132903 5.251768 5.002078 38 H 7.049921 6.971757 6.525565 8.088110 5.798056 39 O 6.333730 7.628026 2.609537 1.637425 3.533028 40 H 6.817974 8.047041 2.696062 2.244639 3.647659 41 H 6.371850 7.683708 2.544050 1.478767 2.885735 11 12 13 14 15 11 C 0.000000 12 C 2.698726 0.000000 13 C 5.908877 6.893533 0.000000 14 C 6.357133 7.624228 1.397758 0.000000 15 C 6.486424 6.932655 1.396761 2.399119 0.000000 16 C 7.267832 8.311240 2.422941 1.387950 2.772230 17 C 7.376566 7.674066 2.425509 2.776941 1.388738 18 C 7.733505 8.332704 2.799516 2.405247 2.402186 19 H 6.266773 7.885646 2.149737 1.083952 3.383872 20 H 6.502779 6.650572 2.153721 3.387758 1.085604 21 H 7.827268 9.030560 3.402035 2.145432 3.855066 22 H 8.003035 7.960175 3.404024 3.859593 2.146838 23 H 8.583688 9.064488 3.882479 3.386813 3.384388 24 H 3.315687 1.091453 7.170651 8.055868 7.141760 25 H 3.558890 1.089996 7.208597 7.904868 7.079406 26 C 1.530214 2.451617 7.311696 7.850875 7.796883 27 C 2.452203 1.532149 7.800402 8.379318 8.047925 28 H 6.378062 6.504083 6.379742 6.017265 6.295362 29 H 3.529779 2.732712 7.097034 7.392158 7.143917 30 H 3.891429 4.539700 2.819875 3.238889 3.022322 31 H 2.180259 3.428723 8.055662 8.471233 8.650778 32 H 2.161706 2.747407 7.437468 8.121186 7.905654 33 H 2.745183 2.167932 8.031109 8.454126 8.293236 34 H 1.091283 3.256411 6.085347 6.306681 6.713476 35 H 1.089205 3.588578 5.528322 5.976133 6.281658 36 H 5.505256 5.118677 7.611414 7.548843 7.566337 37 H 5.738545 6.274664 3.948541 3.587448 3.934544 38 H 3.428617 2.183201 8.785225 9.421754 8.986591 39 O 5.874221 7.592824 2.807955 3.156042 4.057886 40 H 5.658056 7.565766 3.665893 3.989387 4.907198 41 H 5.972361 6.785695 2.715180 3.952391 3.113276 16 17 18 19 20 16 C 0.000000 17 C 2.405414 0.000000 18 C 1.389600 1.388223 0.000000 19 H 2.142068 3.860852 3.385211 0.000000 20 H 3.857723 2.138195 3.380448 4.287829 0.000000 21 H 1.082857 3.386667 2.146633 2.465444 4.940531 22 H 3.387553 1.082654 2.146572 4.943500 2.459148 23 H 2.147107 2.145445 1.082968 4.278652 4.273260 24 H 8.814717 7.980334 8.778982 8.350408 6.704228 25 H 8.428616 7.651049 8.308994 8.269310 6.804778 26 C 8.763895 8.710264 9.159888 7.774226 7.680041 27 C 9.123459 8.813148 9.324252 8.465965 7.873271 28 H 5.565056 5.857820 5.477118 6.418709 6.877590 29 H 7.719185 7.473597 7.756441 7.648958 7.216200 30 H 3.773226 3.583503 3.924570 3.718164 3.379195 31 H 9.391337 9.548808 9.893805 8.279488 8.608277 32 H 9.130383 8.934248 9.501641 8.056236 7.667620 33 H 9.084388 8.927749 9.306700 8.522219 8.237111 34 H 7.097059 7.456348 7.633068 6.157690 6.886370 35 H 7.033363 7.291585 7.627929 5.763096 6.321278 36 H 7.453782 7.463342 7.408457 7.860936 7.890480 37 H 3.204909 3.583794 3.200741 4.135854 4.665393 38 H 10.179129 9.770549 10.340872 9.515823 8.734124 39 O 4.518590 5.193468 5.379037 2.743768 4.382067 40 H 5.362492 6.080404 6.268632 3.452018 5.154119 41 H 5.098085 4.480737 5.312635 4.255288 2.749063 21 22 23 24 25 21 H 0.000000 22 H 4.282072 0.000000 23 H 2.472907 2.472855 0.000000 24 H 9.611782 8.208728 9.552296 0.000000 25 H 9.137247 7.821710 8.938854 1.753017 0.000000 26 C 9.344685 9.251575 9.996597 2.872254 3.412519 27 C 9.732918 9.206387 10.064617 2.165671 2.212046 28 H 5.643489 6.146757 5.486743 7.438678 6.060628 29 H 8.198125 7.779384 8.259017 3.788021 2.302483 30 H 4.521865 4.235482 4.744583 5.098947 4.698780 31 H 9.883600 10.145259 10.719420 3.880818 4.294423 32 H 9.786057 9.454876 10.394995 2.740791 3.809891 33 H 9.601290 9.332684 9.971664 3.050116 2.452321 34 H 7.529369 8.120882 8.409693 4.084656 3.896622 35 H 7.590087 8.009004 8.550260 4.006795 4.508012 36 H 7.693513 7.707561 7.613640 6.135282 4.534331 37 H 3.530101 4.126485 3.522034 7.024678 6.114997 38 H 10.808835 10.111853 11.077435 2.416144 2.700296 39 O 5.110487 6.145525 6.424511 7.752395 8.252799 40 H 5.894155 7.024348 7.314188 7.698160 8.323324 41 H 6.042802 5.096152 6.363283 6.665400 7.343744 26 27 28 29 30 26 C 0.000000 27 C 1.527080 0.000000 28 H 7.434888 7.010980 0.000000 29 H 3.852297 2.937239 4.272845 0.000000 30 H 5.261859 5.419492 4.274856 4.289952 0.000000 31 H 1.091101 2.186342 7.904088 4.387659 6.040482 32 H 1.093683 2.152933 8.284792 4.724396 5.668824 33 H 2.147815 1.092967 6.386423 2.275227 5.466352 34 H 2.171901 2.836224 5.717136 3.170620 3.893794 35 H 2.198080 3.415124 6.954195 4.550721 3.999231 36 H 6.118530 5.352820 2.473403 2.452020 4.936438 37 H 7.086050 7.025852 2.481770 4.941112 2.451767 38 H 2.186118 1.091300 7.944372 3.736332 6.451156 39 O 7.158033 8.132196 8.353237 8.272022 4.562982 40 H 6.846269 7.956197 8.818303 8.384569 5.025570 41 H 7.049298 7.714352 8.508948 7.974464 4.320072 31 32 33 34 35 31 H 0.000000 32 H 1.760409 0.000000 33 H 2.469184 3.047306 0.000000 34 H 2.449107 3.059771 2.691914 0.000000 35 H 2.659225 2.445583 3.798412 1.764568 0.000000 36 H 6.501362 7.057724 4.543193 4.837960 6.374447 37 H 7.706163 7.718214 6.729946 5.331867 5.987046 38 H 2.594015 2.475981 1.760431 3.853928 4.293884 39 O 7.686991 7.075670 8.509940 6.185209 5.046391 40 H 7.286340 6.703848 8.372914 6.011776 4.720295 41 H 7.859542 6.766580 8.287481 6.578458 5.382210 36 37 38 39 40 36 H 0.000000 37 H 4.284419 0.000000 38 H 6.117245 8.065038 0.000000 39 O 9.222598 6.119002 9.043949 0.000000 40 H 9.494900 6.713319 8.823630 0.959949 0.000000 41 H 9.177928 6.276807 8.508703 2.591930 3.077751 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3795439 0.1863931 0.1387975 Leave Link 202 at Thu Mar 1 15:36:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.4530791426 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027441532 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.4503349894 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 391.973 Ang**2 GePol: Cavity volume = 492.844 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145795706 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.4357554189 Hartrees. Leave Link 301 at Thu Mar 1 15:36:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 15:36:37 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:36:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000119 0.000039 0.000050 Rot= 1.000000 0.000019 -0.000011 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18581719074 Leave Link 401 at Thu Mar 1 15:36:45 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2043 941. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-14 for 1062 996. E= -1403.72303841526 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72303841526 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=8.63D-04 OVMax= 8.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1403.72306529533 Delta-E= -0.000026880067 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72306529533 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=2.04D-04 DE=-2.69D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.09D+00 E= -1403.72306658668 Delta-E= -0.000001291348 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72306658668 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 5.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.414D+00 0.641D+00 Coeff: -0.547D-01 0.414D+00 0.641D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=7.07D-05 DE=-1.29D-06 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 1.09D+00 8.18D-01 E= -1403.72306674722 Delta-E= -0.000000160544 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72306674722 IErMin= 4 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.912D-01 0.262D+00 0.827D+00 Coeff: 0.244D-02-0.912D-01 0.262D+00 0.827D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=2.34D-05 DE=-1.61D-07 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.09D+00 9.52D-01 9.50D-01 E= -1403.72306678130 Delta-E= -0.000000034076 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72306678130 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.542D-01 0.824D-01 0.332D+00 0.636D+00 Coeff: 0.312D-02-0.542D-01 0.824D-01 0.332D+00 0.636D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=2.86D-06 DE=-3.41D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.09D+00 9.70D-01 9.76D-01 9.21D-01 E= -1403.72306678312 Delta-E= -0.000000001824 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72306678312 IErMin= 6 ErrMin= 6.44D-07 ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.101D-01-0.313D-02 0.179D-01 0.271D+00 0.724D+00 Coeff: 0.102D-02-0.101D-01-0.313D-02 0.179D-01 0.271D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.87D-06 DE=-1.82D-09 OVMax= 4.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.09D+00 9.75D-01 9.84D-01 9.94D-01 CP: 9.80D-01 E= -1403.72306678336 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72306678336 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-04 0.385D-02-0.123D-01-0.396D-01 0.107D-01 0.280D+00 Coeff-Com: 0.758D+00 Coeff: -0.461D-04 0.385D-02-0.123D-01-0.396D-01 0.107D-01 0.280D+00 Coeff: 0.758D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=8.50D-07 DE=-2.37D-10 OVMax= 2.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 1.09D+00 9.75D-01 9.90D-01 1.03D+00 CP: 1.07D+00 8.85D-01 E= -1403.72306678350 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72306678350 IErMin= 8 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.253D-02-0.548D-02-0.197D-01-0.142D-01 0.765D-01 Coeff-Com: 0.337D+00 0.624D+00 Coeff: -0.944D-04 0.253D-02-0.548D-02-0.197D-01-0.142D-01 0.765D-01 Coeff: 0.337D+00 0.624D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=1.52D-07 DE=-1.36D-10 OVMax= 4.13D-07 Error on total polarization charges = 0.00971 SCF Done: E(RM062X) = -1403.72306678 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791884276D+03 PE=-6.847880915036D+03 EE= 2.271930208558D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 15:49:57 2018, MaxMem= 3087007744 cpu: 9422.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:49:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58069664D+02 Leave Link 801 at Thu Mar 1 15:49:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:49:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:49:58 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:49:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:49:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Thu Mar 1 15:50:19 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:50:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:54:07 2018, MaxMem= 3087007744 cpu: 2735.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21552520D+00-3.24428917D-01 2.19356333D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000225870 -0.000196618 0.000072086 2 6 -0.000026643 -0.000029833 0.000037676 3 6 0.000023585 0.000070790 0.000016661 4 6 -0.000030781 -0.000105139 0.000059353 5 6 0.000073390 0.000088530 0.000026010 6 6 0.000020902 -0.000086492 0.000069707 7 6 0.000069017 0.000011613 0.000047644 8 8 -0.000181390 -0.000131215 -0.000098653 9 14 -0.000126231 0.000100991 -0.000145146 10 1 -0.000016748 -0.000020803 -0.000002071 11 6 0.000077879 -0.000098645 0.000080316 12 6 -0.000112721 0.000095656 -0.000006766 13 6 0.000005041 0.000012608 -0.000044771 14 6 0.000075712 -0.000015301 -0.000033008 15 6 0.000012632 0.000010836 -0.000041609 16 6 0.000153867 -0.000051822 -0.000020650 17 6 0.000088372 -0.000024507 -0.000029162 18 6 0.000162721 -0.000052845 -0.000016411 19 1 0.000005885 -0.000001544 -0.000002602 20 1 -0.000003853 0.000002095 -0.000003347 21 1 0.000018175 -0.000005662 -0.000001916 22 1 0.000007857 -0.000002161 -0.000002278 23 1 0.000019109 -0.000007049 -0.000002161 24 1 -0.000016298 0.000003147 -0.000001258 25 1 -0.000015043 0.000014270 -0.000004940 26 6 0.000094592 -0.000013845 0.000083462 27 6 0.000023306 0.000135024 0.000044656 28 1 0.000008738 0.000002351 0.000004021 29 1 0.000000803 0.000011716 0.000000397 30 1 -0.000003595 -0.000016026 0.000008349 31 1 0.000015803 0.000004704 0.000011731 32 1 0.000004195 -0.000007883 0.000007088 33 1 0.000006575 0.000018766 0.000003308 34 1 0.000011478 -0.000003859 0.000007527 35 1 0.000012256 -0.000016465 0.000008910 36 1 0.000007118 0.000014901 -0.000000613 37 1 0.000002761 -0.000012618 0.000007146 38 1 -0.000001291 0.000016705 0.000003274 39 8 -0.000228998 0.000263793 -0.000134670 40 1 -0.000020004 0.000018315 -0.000007598 41 1 0.000007696 0.000003520 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263793 RMS 0.000067742 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:54:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 300 Point Number: 106 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.977520 -0.105855 -1.232217 2 6 1.918900 -0.349028 0.584327 3 6 2.993715 -0.793583 1.354950 4 6 0.706408 -0.084754 1.220079 5 6 2.856829 -0.969936 2.723917 6 6 0.563936 -0.269811 2.589013 7 6 1.640524 -0.710664 3.343806 8 8 -1.183749 -0.122787 -2.010953 9 14 -2.592846 0.629439 -1.657119 10 1 -0.324614 0.316668 -1.927974 11 6 1.925038 -1.863090 -1.872519 12 6 3.791227 0.069790 -1.618683 13 6 -2.800504 1.058188 0.139993 14 6 -3.351170 0.148876 1.047543 15 6 -2.379166 2.300255 0.620288 16 6 -3.477475 0.472110 2.391407 17 6 -2.494664 2.625849 1.965369 18 6 -3.046993 1.710761 2.851207 19 1 -3.695404 -0.816260 0.694038 20 1 -1.958022 3.029704 -0.064606 21 1 -3.913779 -0.239585 3.081123 22 1 -2.161525 3.592810 2.320538 23 1 -3.146115 1.964117 3.899447 24 1 3.873130 0.753627 -2.465400 25 1 4.328386 0.527079 -0.787757 26 6 3.172247 -2.017679 -2.745519 27 6 4.311867 -1.317389 -2.008747 28 1 1.536441 -0.849217 4.412442 29 1 3.948751 -1.004402 0.889107 30 1 -0.139973 0.270492 0.642789 31 1 3.393460 -3.067686 -2.943133 32 1 3.011653 -1.530489 -3.711437 33 1 4.563098 -1.892128 -1.113686 34 1 1.955250 -2.554146 -1.028465 35 1 0.998739 -2.037442 -2.418358 36 1 3.701205 -1.312044 3.309124 37 1 -0.388353 -0.059258 3.059550 38 1 5.215069 -1.249823 -2.617513 39 8 -3.773341 -0.444567 -2.023321 40 1 -3.605326 -1.050259 -2.748862 41 1 -2.697243 1.874981 -2.447359 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.31942 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. Point Number107 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:54:07 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.975247 -0.107782 -1.231494 2 6 0 1.918176 -0.349780 0.585244 3 6 0 2.994349 -0.791808 1.355437 4 6 0 0.705589 -0.087425 1.221610 5 6 0 2.858694 -0.967669 2.724579 6 6 0 0.564389 -0.271970 2.590757 7 6 0 1.642290 -0.710362 3.345096 8 8 0 -1.187196 -0.125406 -2.012878 9 14 0 -2.594176 0.630597 -1.658646 10 1 0 -0.326961 0.311690 -1.928436 11 6 0 1.927022 -1.865629 -1.870460 12 6 0 3.788332 0.072255 -1.618866 13 6 0 -2.800319 1.058540 0.138823 14 6 0 -3.349232 0.148446 1.046673 15 6 0 -2.378814 2.300500 0.619194 16 6 0 -3.473577 0.470815 2.390914 17 6 0 -2.492406 2.625260 1.964651 18 6 0 -3.042895 1.709388 2.850794 19 1 0 -3.693600 -0.816654 0.693172 20 1 0 -1.959016 3.030494 -0.065933 21 1 0 -3.908476 -0.241488 3.080891 22 1 0 -2.159153 3.592160 2.319881 23 1 0 -3.140459 1.962051 3.899348 24 1 0 3.868119 0.755439 -2.466310 25 1 0 4.324544 0.531825 -0.788583 26 6 0 3.174535 -2.017990 -2.743442 27 6 0 4.312495 -1.313949 -2.007676 28 1 0 1.539146 -0.848520 4.413875 29 1 0 3.949495 -1.001037 0.889116 30 1 0 -0.141846 0.265941 0.644683 31 1 0 3.398399 -3.067658 -2.939886 32 1 0 3.012537 -1.532338 -3.709894 33 1 0 4.565508 -1.887137 -1.112133 34 1 0 1.958872 -2.555950 -1.025869 35 1 0 1.001140 -2.042635 -2.416166 36 1 0 3.704103 -1.307828 3.309428 37 1 0 -0.387980 -0.062923 3.061802 38 1 0 5.215343 -1.244611 -2.616773 39 8 0 -3.777766 -0.439657 -2.025875 40 1 0 -3.611334 -1.045368 -2.751768 41 1 0 -2.695087 1.877154 -2.447745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833673 0.000000 3 C 2.863333 1.395255 0.000000 4 C 2.762276 1.394331 2.398435 0.000000 5 C 4.143718 2.417254 1.387039 2.769405 0.000000 6 C 4.077632 2.420925 2.775059 1.388725 2.401196 7 C 4.628082 2.796948 2.406957 2.403050 1.389564 8 O 3.257594 4.055110 5.410634 3.747798 6.286663 9 Si 4.648364 5.133955 6.506884 4.438455 7.176413 10 H 2.441689 3.434642 4.799232 3.338898 5.782361 11 C 1.870997 2.885889 3.563522 3.770253 4.773754 12 C 1.862725 2.921249 3.197419 4.194890 4.561927 13 C 5.103342 4.944375 6.203395 3.844093 6.543400 14 C 5.797049 5.311001 6.420314 4.065441 6.526823 15 C 5.308740 5.048689 6.243021 3.946978 6.522658 16 C 6.568584 5.744982 6.670869 4.375424 6.502171 17 C 6.135535 5.496077 6.492456 4.258867 6.490062 18 C 6.719296 5.829676 6.703760 4.464741 6.481614 19 H 6.028488 5.632197 6.720705 4.490421 6.861631 20 H 5.165824 5.184872 6.416083 4.298757 6.854385 21 H 7.296077 6.339547 7.136458 4.976972 6.815342 22 H 6.587496 5.930638 6.834319 4.790855 6.792247 23 H 7.535263 6.474383 7.189652 5.114950 6.778878 24 H 2.419274 3.786261 4.214641 4.930799 5.561777 25 H 2.474765 2.907788 2.849253 4.185831 4.091393 26 C 2.715359 3.929569 4.282149 5.054148 5.576933 27 C 2.742267 3.658636 3.649749 4.994239 4.962628 28 H 5.710435 3.879539 3.387458 3.385947 2.146887 29 H 3.031921 2.154700 1.083298 3.386468 2.135388 30 H 2.853383 2.150892 3.385222 1.084370 3.853700 31 H 3.702004 4.690891 4.877761 5.783689 6.065262 32 H 3.041019 4.587404 5.119208 5.632896 6.461034 33 H 3.144806 3.500418 3.123650 4.856367 4.298720 34 H 2.456844 2.732128 3.139272 3.565879 4.171112 35 H 2.469006 3.565834 4.445496 4.140484 5.570755 36 H 5.004900 3.395375 2.141987 3.852201 1.082808 37 H 4.900943 3.396172 3.857863 2.140747 3.387208 38 H 3.702648 4.682408 4.573434 6.034082 5.844701 39 O 5.817074 6.266560 7.577521 5.547135 8.178522 40 H 5.865168 6.495766 7.782575 5.944848 8.476891 41 H 5.218358 5.953188 7.345559 5.374787 8.104964 6 7 8 9 10 6 C 0.000000 7 C 1.386753 0.000000 8 O 4.927777 6.087368 0.000000 9 Si 5.371088 6.692028 1.636036 0.000000 10 H 4.643088 5.721248 0.968601 2.305375 0.000000 11 C 4.929399 5.349555 3.570296 5.168872 3.134409 12 C 5.313494 5.464330 4.995016 6.407006 4.133859 13 C 4.370754 5.757253 2.938318 1.859173 3.308903 14 C 4.228164 5.561976 3.756361 2.849794 4.244060 15 C 4.378025 5.715339 3.772636 2.832581 3.828300 16 C 4.110576 5.336453 4.997640 4.147025 5.346335 17 C 4.257928 5.488872 5.009040 4.137309 5.019750 18 C 4.123821 5.296270 5.519547 4.658346 5.671939 19 H 4.693397 5.959506 3.752678 2.972257 4.413643 20 H 4.932732 6.212771 3.787612 2.949520 3.677555 21 H 4.499742 5.576795 5.776273 4.995110 6.182767 22 H 4.735246 5.832129 5.791183 4.978833 5.671561 23 H 4.519863 5.506693 6.567125 5.741296 6.678512 24 H 6.127327 6.393382 5.151475 6.513768 4.252637 25 H 5.119061 5.081812 5.684199 6.973912 4.794186 26 C 6.189921 6.413109 4.810436 6.439707 4.283937 27 C 6.023255 6.012194 5.626656 7.183675 4.916659 28 H 2.146234 1.082596 7.018475 7.493173 6.712179 29 H 3.858246 3.382237 5.964385 7.209227 5.286769 30 H 2.139000 3.380612 2.882454 3.384113 2.580175 31 H 6.814359 6.938427 5.526650 7.157486 5.130432 32 H 6.876057 7.233679 4.743108 6.349893 4.210259 33 H 5.685870 5.458654 6.083473 7.609122 5.425629 34 H 4.499014 4.755182 4.096276 5.593275 3.776641 35 H 5.328722 5.947955 2.937213 4.543820 2.746740 36 H 3.383385 2.146931 7.324607 8.252731 6.804964 37 H 1.082862 2.149750 5.137610 5.256510 5.004651 38 H 7.049523 6.971084 6.527619 8.088449 5.797673 39 O 6.340010 7.635288 2.609594 1.637433 3.532998 40 H 6.824762 8.055094 2.696059 2.244634 3.647820 41 H 6.374121 7.685381 2.544227 1.478771 2.885893 11 12 13 14 15 11 C 0.000000 12 C 2.698734 0.000000 13 C 5.910646 6.890032 0.000000 14 C 6.356494 7.619430 1.397772 0.000000 15 C 6.488084 6.928757 1.396742 2.399121 0.000000 16 C 7.265311 8.304969 2.422935 1.387937 2.772227 17 C 7.376145 7.668579 2.425505 2.776948 1.388750 18 C 7.731175 8.326087 2.799506 2.405251 2.402177 19 H 6.266095 7.881305 2.149792 1.083961 3.383901 20 H 6.506122 6.647916 2.153675 3.387741 1.085597 21 H 7.823474 9.023691 3.402036 2.145424 3.855064 22 H 8.002702 7.954624 3.404018 3.859599 2.146851 23 H 8.580278 9.057050 3.882470 3.386813 3.384384 24 H 3.315554 1.091453 7.165658 8.049823 7.136647 25 H 3.558982 1.089999 7.204247 7.899492 7.074253 26 C 1.530229 2.451640 7.312412 7.849710 7.797203 27 C 2.452276 1.532149 7.799249 8.376736 8.046012 28 H 6.377917 6.503893 6.383095 6.018989 6.298122 29 H 3.528906 2.732746 7.096815 7.390368 7.142864 30 H 3.892268 4.539545 2.819855 3.234613 3.023922 31 H 2.180251 3.428730 8.057795 8.471511 8.652188 32 H 2.161699 2.747540 7.437376 8.119240 7.905588 33 H 2.745384 2.167948 8.031022 8.452642 8.292009 34 H 1.091280 3.256690 6.088591 6.307547 6.716164 35 H 1.089212 3.588437 5.531396 5.976439 6.284928 36 H 5.504580 5.118574 7.613142 7.549193 7.566985 37 H 5.739006 6.274432 3.952324 3.588096 3.938975 38 H 3.428659 2.183189 8.783430 9.418778 8.983903 39 O 5.882360 7.594310 2.808187 3.157541 4.057329 40 H 5.667709 7.568857 3.666018 3.990244 4.906865 41 H 5.975414 6.780812 2.715057 3.953137 3.112132 16 17 18 19 20 16 C 0.000000 17 C 2.405417 0.000000 18 C 1.389618 1.388203 0.000000 19 H 2.142036 3.860868 3.385209 0.000000 20 H 3.857713 2.138222 3.380445 4.287840 0.000000 21 H 1.082857 3.386664 2.146647 2.465399 4.940522 22 H 3.387558 1.082654 2.146555 4.943516 2.459193 23 H 2.147120 2.145430 1.082969 4.278636 4.273269 24 H 8.807619 7.974079 8.771758 8.344663 6.700238 25 H 8.421616 7.644186 8.301257 8.264661 6.800639 26 C 8.760888 8.708625 9.156706 7.773339 7.681770 27 C 9.118986 8.809281 9.319177 8.464008 7.872509 28 H 5.564208 5.858264 5.475511 6.420769 6.881320 29 H 7.715163 7.470268 7.751652 7.647829 7.216361 30 H 3.767191 3.582434 3.920019 3.713397 3.383760 31 H 9.389477 9.548057 9.891532 8.280252 8.610979 32 H 9.127002 8.932552 9.498404 8.054282 7.669044 33 H 9.080648 8.924264 9.302021 8.521615 8.236932 34 H 7.095577 7.456677 7.631467 6.158789 6.890550 35 H 7.031966 7.292851 7.627107 5.762950 6.326354 36 H 7.451599 7.461523 7.405128 7.862064 7.892086 37 H 3.202480 3.585900 3.199091 4.135897 4.671200 38 H 10.174328 9.766000 10.335323 9.513577 8.732396 39 O 4.519903 5.193282 5.379622 2.746348 4.380773 40 H 5.363298 6.080306 6.269011 3.453504 5.153301 41 H 5.098672 4.479954 5.312592 4.256641 2.746820 21 22 23 24 25 21 H 0.000000 22 H 4.282070 0.000000 23 H 2.472914 2.472839 0.000000 24 H 9.604204 8.202599 9.544510 0.000000 25 H 9.129811 7.814507 8.930202 1.753025 0.000000 26 C 9.340656 9.249825 9.992324 2.872241 3.412558 27 C 9.727695 9.202167 10.058411 2.165683 2.212061 28 H 5.641092 6.146696 5.482951 7.438666 6.060475 29 H 8.193198 7.775611 8.252807 3.788234 2.303258 30 H 4.514431 4.235510 4.739336 5.098795 4.698253 31 H 9.880659 10.144196 10.715864 3.880848 4.294430 32 H 9.781691 9.453309 10.390894 2.740885 3.810012 33 H 9.596771 9.328585 9.965597 3.050140 2.452371 34 H 7.526485 8.121048 8.406739 4.084777 3.897058 35 H 7.587233 8.010525 8.548454 4.006408 4.507980 36 H 7.690297 7.704989 7.608426 6.135399 4.534640 37 H 3.525073 4.128817 3.518258 7.024537 6.114496 38 H 10.803412 10.106834 11.070769 2.416165 2.700283 39 O 5.112281 6.145002 6.425156 7.751245 8.253611 40 H 5.895289 7.024038 7.314617 7.698482 8.325851 41 H 6.043738 5.094971 6.363266 6.658398 7.337435 26 27 28 29 30 26 C 0.000000 27 C 1.527081 0.000000 28 H 7.434336 7.010307 0.000000 29 H 3.851005 2.936169 4.272817 0.000000 30 H 5.262520 5.419614 4.274876 4.289995 0.000000 31 H 1.091104 2.186340 7.903113 4.385874 6.041138 32 H 1.093677 2.152936 8.284571 4.723460 5.669769 33 H 2.147812 1.092958 6.385480 2.273686 5.466382 34 H 2.171934 2.836557 5.716843 3.169780 3.894461 35 H 2.198036 3.415101 6.954482 4.550013 4.000592 36 H 6.117354 5.351801 2.473419 2.451989 4.936491 37 H 7.086231 7.025606 2.481749 4.941084 2.451774 38 H 2.186106 1.091303 7.943634 3.735366 6.451228 39 O 7.165231 8.137385 8.361047 8.277855 4.566143 40 H 6.855223 7.963220 8.826813 8.391909 5.029191 41 H 7.050677 7.712522 8.511161 7.973023 4.321823 31 32 33 34 35 31 H 0.000000 32 H 1.760400 0.000000 33 H 2.469100 3.047288 0.000000 34 H 2.448989 3.059736 2.692454 0.000000 35 H 2.659286 2.445373 3.798605 1.764559 0.000000 36 H 6.499569 7.056880 4.541787 4.837194 6.374040 37 H 7.706190 7.718715 6.729527 5.332162 5.988076 38 H 2.594068 2.475895 1.760416 3.854244 4.293785 39 O 7.696697 7.080825 8.517062 6.195783 5.055671 40 H 7.298041 6.710500 8.381988 6.023934 4.730971 41 H 7.862819 6.767172 8.286736 6.582817 5.387748 36 37 38 39 40 36 H 0.000000 37 H 4.284419 0.000000 38 H 6.116184 8.064727 0.000000 39 O 9.230252 6.125116 9.048377 0.000000 40 H 9.503821 6.719584 8.829958 0.959951 0.000000 41 H 9.178169 6.280267 8.505815 2.591868 3.077835 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3792690 0.1864631 0.1387937 Leave Link 202 at Thu Mar 1 15:54:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.3961810715 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027440158 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.3934370557 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.68% GePol: Cavity surface area = 391.996 Ang**2 GePol: Cavity volume = 492.887 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145818058 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.3788552499 Hartrees. Leave Link 301 at Thu Mar 1 15:54:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40770 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 15:54:11 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:54:11 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000118 0.000041 0.000049 Rot= 1.000000 0.000018 -0.000010 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18583975097 Leave Link 401 at Thu Mar 1 15:54:19 2018, MaxMem= 3087007744 cpu: 88.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 5.78D-15 for 2657 2098. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-14 for 1058 996. E= -1403.72306186674 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72306186674 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=8.68D-04 OVMax= 8.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1403.72308884388 Delta-E= -0.000026977144 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72308884388 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=2.04D-04 DE=-2.70D-05 OVMax= 2.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1403.72309013799 Delta-E= -0.000001294103 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72309013799 IErMin= 3 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.415D+00 0.640D+00 Coeff: -0.548D-01 0.415D+00 0.640D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=6.98D-05 DE=-1.29D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 1.09D+00 8.17D-01 E= -1403.72309030096 Delta-E= -0.000000162974 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72309030096 IErMin= 4 ErrMin= 6.29D-06 ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.908D-01 0.260D+00 0.828D+00 Coeff: 0.240D-02-0.908D-01 0.260D+00 0.828D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.30D-05 DE=-1.63D-07 OVMax= 3.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.09D+00 9.51D-01 9.53D-01 E= -1403.72309033519 Delta-E= -0.000000034232 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72309033519 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.544D-01 0.822D-01 0.334D+00 0.635D+00 Coeff: 0.312D-02-0.544D-01 0.822D-01 0.334D+00 0.635D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=2.88D-06 DE=-3.42D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.09D+00 9.68D-01 9.79D-01 9.20D-01 E= -1403.72309033699 Delta-E= -0.000000001792 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72309033699 IErMin= 6 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.103D-01-0.287D-02 0.189D-01 0.270D+00 0.724D+00 Coeff: 0.103D-02-0.103D-01-0.287D-02 0.189D-01 0.270D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.89D-06 DE=-1.79D-09 OVMax= 4.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.09D+00 9.74D-01 9.87D-01 9.92D-01 CP: 9.81D-01 E= -1403.72309033727 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72309033727 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-04 0.384D-02-0.122D-01-0.396D-01 0.998D-02 0.279D+00 Coeff-Com: 0.759D+00 Coeff: -0.457D-04 0.384D-02-0.122D-01-0.396D-01 0.998D-02 0.279D+00 Coeff: 0.759D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.58D-07 DE=-2.80D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.09D+00 9.73D-01 9.92D-01 1.03D+00 CP: 1.07D+00 8.85D-01 E= -1403.72309033717 Delta-E= 0.000000000094 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72309033727 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-04 0.254D-02-0.546D-02-0.199D-01-0.145D-01 0.766D-01 Coeff-Com: 0.338D+00 0.623D+00 Coeff: -0.946D-04 0.254D-02-0.546D-02-0.199D-01-0.145D-01 0.766D-01 Coeff: 0.338D+00 0.623D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=1.54D-07 DE= 9.37D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00971 SCF Done: E(RM062X) = -1403.72309034 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791732409D+03 PE=-6.847766136187D+03 EE= 2.271872458191D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 16:07:26 2018, MaxMem= 3087007744 cpu: 9371.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:07:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58080701D+02 Leave Link 801 at Thu Mar 1 16:07:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:07:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:07:27 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:07:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:07:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40770 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Thu Mar 1 16:07:47 2018, MaxMem= 3087007744 cpu: 235.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:07:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:11:36 2018, MaxMem= 3087007744 cpu: 2742.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.21974986D+00-3.24600502D-01 2.21070310D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000228898 -0.000200789 0.000075211 2 6 -0.000027954 -0.000030585 0.000038925 3 6 0.000021993 0.000070493 0.000018217 4 6 -0.000032014 -0.000105337 0.000060285 5 6 0.000071529 0.000089714 0.000027626 6 6 0.000019429 -0.000085531 0.000070685 7 6 0.000067167 0.000013455 0.000048964 8 8 -0.000176391 -0.000127812 -0.000100422 9 14 -0.000118443 0.000100229 -0.000144458 10 1 -0.000017084 -0.000020992 -0.000002081 11 6 0.000077182 -0.000099513 0.000081303 12 6 -0.000115101 0.000095445 -0.000007518 13 6 0.000007979 0.000011942 -0.000044572 14 6 0.000077053 -0.000015795 -0.000033564 15 6 0.000014964 0.000010081 -0.000040891 16 6 0.000152838 -0.000051814 -0.000021487 17 6 0.000088389 -0.000024722 -0.000028726 18 6 0.000160815 -0.000052852 -0.000016885 19 1 0.000006060 -0.000001547 -0.000002697 20 1 -0.000003528 0.000002058 -0.000003277 21 1 0.000017945 -0.000005681 -0.000001978 22 1 0.000007811 -0.000002185 -0.000002212 23 1 0.000018765 -0.000006999 -0.000002122 24 1 -0.000016613 0.000003310 -0.000001131 25 1 -0.000015014 0.000014100 -0.000004733 26 6 0.000090539 -0.000011110 0.000079240 27 6 0.000020705 0.000136387 0.000038896 28 1 0.000008570 0.000002599 0.000004110 29 1 0.000000665 0.000011625 0.000000483 30 1 -0.000003634 -0.000016083 0.000008486 31 1 0.000015516 0.000004980 0.000010981 32 1 0.000003516 -0.000007475 0.000006910 33 1 0.000006588 0.000018797 0.000002650 34 1 0.000011871 -0.000003648 0.000007322 35 1 0.000012689 -0.000016897 0.000009476 36 1 0.000006886 0.000015070 -0.000000494 37 1 0.000002684 -0.000012528 0.000007203 38 1 -0.000001906 0.000016877 0.000002675 39 8 -0.000221881 0.000261317 -0.000133130 40 1 -0.000019425 0.000017941 -0.000007599 41 1 0.000007739 0.000003473 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261317 RMS 0.000067295 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:11:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 300 Point Number: 107 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.975247 -0.107782 -1.231494 2 6 1.918176 -0.349780 0.585244 3 6 2.994349 -0.791808 1.355437 4 6 0.705589 -0.087425 1.221610 5 6 2.858694 -0.967669 2.724579 6 6 0.564389 -0.271970 2.590757 7 6 1.642290 -0.710362 3.345096 8 8 -1.187196 -0.125406 -2.012878 9 14 -2.594176 0.630597 -1.658646 10 1 -0.326961 0.311690 -1.928436 11 6 1.927022 -1.865629 -1.870460 12 6 3.788332 0.072255 -1.618866 13 6 -2.800319 1.058540 0.138823 14 6 -3.349232 0.148446 1.046673 15 6 -2.378814 2.300500 0.619194 16 6 -3.473577 0.470815 2.390914 17 6 -2.492406 2.625260 1.964651 18 6 -3.042895 1.709388 2.850794 19 1 -3.693600 -0.816654 0.693172 20 1 -1.959016 3.030494 -0.065933 21 1 -3.908476 -0.241488 3.080891 22 1 -2.159153 3.592160 2.319881 23 1 -3.140459 1.962051 3.899348 24 1 3.868119 0.755439 -2.466310 25 1 4.324544 0.531825 -0.788583 26 6 3.174535 -2.017990 -2.743442 27 6 4.312495 -1.313949 -2.007676 28 1 1.539146 -0.848520 4.413875 29 1 3.949495 -1.001037 0.889116 30 1 -0.141846 0.265941 0.644683 31 1 3.398399 -3.067658 -2.939886 32 1 3.012537 -1.532338 -3.709894 33 1 4.565508 -1.887137 -1.112133 34 1 1.958872 -2.555950 -1.025869 35 1 1.001140 -2.042635 -2.416166 36 1 3.704103 -1.307828 3.309428 37 1 -0.387980 -0.062923 3.061802 38 1 5.215343 -1.244611 -2.616773 39 8 -3.777766 -0.439657 -2.025875 40 1 -3.611334 -1.045368 -2.751768 41 1 -2.695087 1.877154 -2.447745 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.43587 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. Point Number108 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:11:36 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.972928 -0.109761 -1.230736 2 6 0 1.917415 -0.350555 0.586196 3 6 0 2.994946 -0.790031 1.355963 4 6 0 0.704737 -0.090116 1.223177 5 6 0 2.860526 -0.965362 2.725283 6 6 0 0.564810 -0.274117 2.592537 7 6 0 1.644025 -0.710014 3.346428 8 8 0 -1.190582 -0.127986 -2.014854 9 14 0 -2.595436 0.631755 -1.660176 10 1 0 -0.329244 0.306713 -1.928886 11 6 0 1.929010 -1.868208 -1.868359 12 6 0 3.785363 0.074730 -1.619065 13 6 0 -2.800060 1.058875 0.137653 14 6 0 -3.347247 0.148003 1.045786 15 6 0 -2.378403 2.300728 0.618114 16 6 0 -3.469679 0.469510 2.390395 17 6 0 -2.490134 2.624660 1.963939 18 6 0 -3.038817 1.708008 2.850365 19 1 0 -3.691738 -0.817064 0.692281 20 1 0 -1.959929 3.031266 -0.067232 21 1 0 -3.903194 -0.243398 3.080618 22 1 0 -2.156779 3.591499 2.319237 23 1 0 -3.134862 1.959983 3.899225 24 1 0 3.862990 0.757320 -2.467189 25 1 0 4.320646 0.536530 -0.789415 26 6 0 3.176744 -2.018234 -2.741453 27 6 0 4.313063 -1.310450 -2.006740 28 1 0 1.541826 -0.847751 4.415353 29 1 0 3.950198 -0.997677 0.889163 30 1 0 -0.143753 0.261354 0.646613 31 1 0 3.403284 -3.067534 -2.936813 32 1 0 3.013239 -1.534070 -3.708391 33 1 0 4.567931 -1.882121 -1.110763 34 1 0 1.962647 -2.557792 -1.023238 35 1 0 1.003509 -2.047940 -2.413832 36 1 0 3.706968 -1.303546 3.309781 37 1 0 -0.387637 -0.066574 3.064088 38 1 0 5.215508 -1.239279 -2.616226 39 8 0 -3.782091 -0.434761 -2.028422 40 1 0 -3.617214 -1.040504 -2.754645 41 1 0 -2.692904 1.879321 -2.448121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833659 0.000000 3 C 2.863267 1.395261 0.000000 4 C 2.762315 1.394332 2.398452 0.000000 5 C 4.143666 2.417259 1.387028 2.769442 0.000000 6 C 4.077650 2.420907 2.775040 1.388735 2.401198 7 C 4.628057 2.796933 2.406936 2.403068 1.389567 8 O 3.259290 4.058897 5.414735 3.752134 6.291389 9 Si 4.648033 5.135849 6.509296 4.441391 7.179871 10 H 2.441487 3.435857 4.800346 3.340971 5.783952 11 C 1.870996 2.885870 3.562996 3.770683 4.773301 12 C 1.862729 2.921177 3.197399 4.194732 4.561850 13 C 5.100943 4.943911 6.203614 3.844755 6.544891 14 C 5.792518 5.308150 6.418686 4.062849 6.526618 15 C 5.306863 5.048205 6.242604 3.948163 6.523334 16 C 6.562783 5.740072 6.666923 4.370506 6.499423 17 C 6.132041 5.493320 6.489673 4.257456 6.488256 18 C 6.713960 5.824807 6.699233 4.460401 6.478024 19 H 6.023845 5.629519 6.719594 4.487682 6.862015 20 H 5.165962 5.186278 6.417054 4.302165 6.856236 21 H 7.289338 6.333492 7.131450 4.970574 6.811417 22 H 6.584536 5.928092 6.831250 4.789980 6.789934 23 H 7.529267 6.468404 7.183683 5.109467 6.773511 24 H 2.419293 3.786265 4.214770 4.930670 5.561864 25 H 2.474719 2.907704 2.849542 4.185452 4.091544 26 C 2.715458 3.929416 4.281396 5.054379 5.576176 27 C 2.742274 3.658394 3.649115 4.994156 4.961955 28 H 5.710411 3.879525 3.387441 3.385959 2.146890 29 H 3.031824 2.154707 1.083294 3.386481 2.135361 30 H 2.853508 2.150930 3.385265 1.084385 3.853751 31 H 3.702032 4.690562 4.876647 5.783830 6.064079 32 H 3.041329 4.587485 5.118751 5.633343 6.460566 33 H 3.144788 3.500085 3.122768 4.856215 4.297782 34 H 2.456831 2.732072 3.138665 3.566251 4.170544 35 H 2.469014 3.566022 4.445167 4.141277 5.570547 36 H 5.004828 3.395380 2.141980 3.852236 1.082807 37 H 4.900984 3.396154 3.857843 2.140745 3.387207 38 H 3.702664 4.682174 4.572855 6.033958 5.844030 39 O 5.819121 6.271179 7.583436 5.551873 8.185573 40 H 5.868413 6.501489 7.789768 5.950257 8.485068 41 H 5.216173 5.952685 7.344939 5.375971 8.105363 6 7 8 9 10 6 C 0.000000 7 C 1.386746 0.000000 8 O 4.932627 6.092380 0.000000 9 Si 5.375251 6.696227 1.636037 0.000000 10 H 4.645424 5.723327 0.968637 2.305100 0.000000 11 C 4.929682 5.349452 3.575148 5.173370 3.135865 12 C 5.313309 5.464181 4.995776 6.405198 4.132771 13 C 4.373291 5.759783 2.938085 1.859165 3.307759 14 C 4.227862 5.562549 3.754316 2.849819 4.240544 15 C 4.380717 5.717360 3.773869 2.832521 3.829146 16 C 4.107425 5.334346 4.995748 4.147017 5.342755 17 C 4.258019 5.488406 5.009659 4.137265 5.019603 18 C 4.120851 5.293573 5.518804 4.658314 5.669802 19 H 4.692970 5.960396 3.749558 2.972374 4.409054 20 H 4.937027 6.216007 3.790251 2.949406 3.680772 21 H 4.494689 5.573153 5.773683 4.995123 6.178259 22 H 4.735475 5.831317 5.792447 4.978778 5.672412 23 H 4.515109 5.502021 6.566290 5.741264 6.676203 24 H 6.127208 6.393357 5.150433 6.509862 4.250604 25 H 5.118696 5.081670 5.684797 6.971332 4.792982 26 C 6.189959 6.412718 4.813993 6.442799 4.284576 27 C 6.023017 6.011713 5.629245 7.184679 4.916532 28 H 2.146223 1.082597 7.023651 7.497861 6.714392 29 H 3.858222 3.382209 5.968023 7.211068 5.287386 30 H 2.139021 3.380637 2.886320 3.386624 2.582569 31 H 6.814237 6.937724 5.531235 7.162345 5.131591 32 H 6.876335 7.233553 4.745235 6.351631 4.210381 33 H 5.685516 5.457986 6.087269 7.611521 5.426107 34 H 4.499217 4.754975 4.102452 5.599555 3.778670 35 H 5.329413 5.948185 2.942693 4.549853 2.748780 36 H 3.383389 2.146941 7.329370 8.256280 6.806436 37 H 1.082862 2.149740 5.142387 5.261246 5.007249 38 H 7.049237 6.970570 6.529519 8.088612 5.797137 39 O 6.346229 7.642481 2.609638 1.637441 3.532965 40 H 6.831474 8.063061 2.696020 2.244626 3.647961 41 H 6.376381 7.687029 2.544400 1.478776 2.886103 11 12 13 14 15 11 C 0.000000 12 C 2.698741 0.000000 13 C 5.912360 6.886393 0.000000 14 C 6.355803 7.614521 1.397787 0.000000 15 C 6.489714 6.924742 1.396723 2.399123 0.000000 16 C 7.262765 8.298630 2.422929 1.387923 2.772224 17 C 7.375717 7.663023 2.425501 2.776955 1.388762 18 C 7.728840 8.319425 2.799497 2.405255 2.402168 19 H 6.265348 7.876843 2.149848 1.083971 3.383929 20 H 6.509436 6.645125 2.153630 3.387723 1.085590 21 H 7.819654 9.016770 3.402038 2.145417 3.855061 22 H 8.002376 7.949022 3.404012 3.859606 2.146864 23 H 8.576880 9.049598 3.882462 3.386812 3.384381 24 H 3.315459 1.091452 7.160473 8.043617 7.131353 25 H 3.559046 1.090002 7.199774 7.894017 7.069002 26 C 1.530242 2.451668 7.313005 7.848454 7.797422 27 C 2.452336 1.532150 7.797990 8.374088 8.044015 28 H 6.377796 6.503740 6.386385 6.020677 6.300805 29 H 3.528024 2.732844 7.096490 7.388493 7.141718 30 H 3.893131 4.539393 2.819760 3.230257 3.025478 31 H 2.180244 3.428742 8.059844 8.471744 8.653534 32 H 2.161694 2.747671 7.437061 8.117103 7.905323 33 H 2.745551 2.167960 8.030896 8.451163 8.290766 34 H 1.091278 3.256913 6.091907 6.308499 6.718926 35 H 1.089219 3.588328 5.534394 5.976638 6.288159 36 H 5.503918 5.118526 7.614778 7.549478 7.567537 37 H 5.739492 6.274219 3.956064 3.588715 3.943357 38 H 3.428692 2.183178 8.781498 9.415714 8.981097 39 O 5.890421 7.595625 2.808419 3.159028 4.056771 40 H 5.677252 7.571753 3.666132 3.991078 4.906525 41 H 5.978476 6.775827 2.714929 3.953860 3.110995 16 17 18 19 20 16 C 0.000000 17 C 2.405419 0.000000 18 C 1.389636 1.388184 0.000000 19 H 2.142003 3.860884 3.385206 0.000000 20 H 3.857703 2.138247 3.380441 4.287851 0.000000 21 H 1.082858 3.386660 2.146660 2.465352 4.940513 22 H 3.387563 1.082654 2.146538 4.943532 2.459237 23 H 2.147133 2.145415 1.082970 4.278620 4.273277 24 H 8.800397 7.967687 8.764423 8.338755 6.696045 25 H 8.414561 7.637275 8.293494 8.259899 6.796387 26 C 8.757835 8.706933 9.153497 7.772347 7.683380 27 C 9.114501 8.805389 9.314112 8.461972 7.871634 28 H 5.563345 5.858649 5.473881 6.422803 6.884957 29 H 7.711090 7.466883 7.746830 7.646605 7.216418 30 H 3.761101 3.581349 3.915446 3.708539 3.388286 31 H 9.387622 9.547294 9.889282 8.280959 8.613589 32 H 9.123473 8.930704 9.495037 8.052126 7.670250 33 H 9.076973 8.920827 9.297428 8.521000 8.236704 34 H 7.094196 7.457097 7.629973 6.159968 6.894790 35 H 7.030474 7.294080 7.626225 5.762667 6.331416 36 H 7.449380 7.459636 7.401765 7.863130 7.893576 37 H 3.200036 3.587975 3.197432 4.135914 4.676952 38 H 10.169498 9.761397 10.329763 9.511231 8.730512 39 O 4.521201 5.193087 5.380193 2.748917 4.379485 40 H 5.364079 6.080195 6.269370 3.454964 5.152484 41 H 5.099234 4.479165 5.312528 4.257967 2.744606 21 22 23 24 25 21 H 0.000000 22 H 4.282067 0.000000 23 H 2.472921 2.472823 0.000000 24 H 9.596521 8.196345 9.536643 0.000000 25 H 9.122335 7.807278 8.921556 1.753032 0.000000 26 C 9.336599 9.248036 9.988052 2.872256 3.412592 27 C 9.722484 9.197937 10.052250 2.165699 2.212075 28 H 5.638706 6.146570 5.479157 7.438645 6.060337 29 H 8.188235 7.771796 8.246593 3.788497 2.304050 30 H 4.506945 4.235541 4.734084 5.098601 4.697740 31 H 9.877745 10.143130 10.712362 3.880899 4.294432 32 H 9.777194 9.451606 10.386692 2.741008 3.810134 33 H 9.592343 9.324545 9.959657 3.050161 2.452405 34 H 7.523705 8.121305 8.403900 4.084882 3.897392 35 H 7.584266 8.012031 8.546593 4.006115 4.507950 36 H 7.687067 7.702349 7.603203 6.135543 4.534963 37 H 3.520040 4.131121 3.514489 7.024361 6.114012 38 H 10.797988 10.101774 11.064134 2.416180 2.700281 39 O 5.114057 6.144473 6.425785 7.749892 8.254264 40 H 5.896393 7.023717 7.315024 7.698588 8.328192 41 H 6.044641 5.093789 6.363225 6.651240 7.331048 26 27 28 29 30 26 C 0.000000 27 C 1.527083 0.000000 28 H 7.433899 7.009788 0.000000 29 H 3.849823 2.935260 4.272792 0.000000 30 H 5.263195 5.419784 4.274891 4.290038 0.000000 31 H 1.091107 2.186338 7.902330 4.384235 6.041847 32 H 1.093672 2.152943 8.284402 4.722617 5.670645 33 H 2.147807 1.092950 6.384763 2.272342 5.466519 34 H 2.171961 2.836828 5.716608 3.168848 3.895242 35 H 2.197992 3.415079 6.954712 4.549265 4.001922 36 H 6.116318 5.350962 2.473435 2.451960 4.936540 37 H 7.086473 7.025461 2.481730 4.941059 2.451775 38 H 2.186095 1.091305 7.943069 3.734586 6.451334 39 O 7.172251 8.142408 8.368805 8.283566 4.569233 40 H 6.863964 7.970039 8.835254 8.399101 5.032725 41 H 7.051932 7.710579 8.513350 7.971536 4.323582 31 32 33 34 35 31 H 0.000000 32 H 1.760392 0.000000 33 H 2.469021 3.047274 0.000000 34 H 2.448886 3.059705 2.692898 0.000000 35 H 2.659324 2.445192 3.798762 1.764553 0.000000 36 H 6.497985 7.056142 4.540618 4.836408 6.373583 37 H 7.706339 7.719195 6.729283 5.332564 5.989049 38 H 2.594118 2.475827 1.760403 3.854503 4.293697 39 O 7.706249 7.085710 8.524072 6.206421 5.064864 40 H 7.309544 6.716856 8.390903 6.036122 4.741535 41 H 7.865984 6.767539 8.285933 6.587292 5.393331 36 37 38 39 40 36 H 0.000000 37 H 4.284420 0.000000 38 H 6.115339 8.064517 0.000000 39 O 9.237813 6.131194 9.052599 0.000000 40 H 9.512628 6.725798 8.836043 0.959952 0.000000 41 H 9.178368 6.283726 8.502759 2.591805 3.077935 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789917 0.1865377 0.1387918 Leave Link 202 at Thu Mar 1 16:11:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.3449396986 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027439021 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.3421957965 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.54% GePol: Cavity surface area = 392.019 Ang**2 GePol: Cavity volume = 492.928 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145841438 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.3276116527 Hartrees. Leave Link 301 at Thu Mar 1 16:11:37 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87843. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 16:11:40 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:11:40 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000116 0.000043 0.000047 Rot= 1.000000 0.000017 -0.000010 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18586210837 Leave Link 401 at Thu Mar 1 16:11:48 2018, MaxMem= 3087007744 cpu: 91.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2122 1576. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3367. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-14 for 1057 995. E= -1403.72308522092 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72308522092 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=8.71D-04 OVMax= 8.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1403.72311225401 Delta-E= -0.000027033089 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72311225401 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.04D-04 DE=-2.70D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.09D+00 E= -1403.72311354816 Delta-E= -0.000001294147 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72311354816 IErMin= 3 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.417D+00 0.638D+00 Coeff: -0.549D-01 0.417D+00 0.638D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.89D-05 DE=-1.29D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 1.09D+00 8.15D-01 E= -1403.72311371327 Delta-E= -0.000000165112 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72311371327 IErMin= 4 ErrMin= 6.32D-06 ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.905D-01 0.259D+00 0.830D+00 Coeff: 0.236D-02-0.905D-01 0.259D+00 0.830D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=2.26D-05 DE=-1.65D-07 OVMax= 3.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.09D+00 9.49D-01 9.55D-01 E= -1403.72311374756 Delta-E= -0.000000034287 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72311374756 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.545D-01 0.820D-01 0.336D+00 0.633D+00 Coeff: 0.312D-02-0.545D-01 0.820D-01 0.336D+00 0.633D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=2.90D-06 DE=-3.43D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.22D-08 CP: 1.00D+00 1.09D+00 9.66D-01 9.82D-01 9.19D-01 E= -1403.72311374929 Delta-E= -0.000000001731 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72311374929 IErMin= 6 ErrMin= 8.30D-07 ErrMax= 8.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.104D-01-0.264D-02 0.197D-01 0.269D+00 0.724D+00 Coeff: 0.103D-02-0.104D-01-0.264D-02 0.197D-01 0.269D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.92D-06 DE=-1.73D-09 OVMax= 4.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.09D+00 9.72D-01 9.90D-01 9.91D-01 CP: 9.82D-01 E= -1403.72311374939 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72311374939 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.384D-02-0.121D-01-0.397D-01 0.931D-02 0.278D+00 Coeff-Com: 0.760D+00 Coeff: -0.455D-04 0.384D-02-0.121D-01-0.397D-01 0.931D-02 0.278D+00 Coeff: 0.760D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.66D-07 DE=-1.07D-10 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.09D+00 9.72D-01 9.95D-01 1.03D+00 CP: 1.07D+00 8.86D-01 E= -1403.72311374943 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72311374943 IErMin= 8 ErrMin= 5.19D-08 ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-04 0.255D-02-0.544D-02-0.200D-01-0.147D-01 0.767D-01 Coeff-Com: 0.339D+00 0.622D+00 Coeff: -0.948D-04 0.255D-02-0.544D-02-0.200D-01-0.147D-01 0.767D-01 Coeff: 0.339D+00 0.622D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=1.57D-07 DE=-3.27D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00970 SCF Done: E(RM062X) = -1403.72311375 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791595707D+03 PE=-6.847662675920D+03 EE= 2.271820354811D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 16:24:56 2018, MaxMem= 3087007744 cpu: 9389.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:24:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58085971D+02 Leave Link 801 at Thu Mar 1 16:24:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:24:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:24:57 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:24:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:24:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40769 LenP2D= 87843. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Thu Mar 1 16:25:17 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:25:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:29:06 2018, MaxMem= 3087007744 cpu: 2739.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.22403638D+00-3.24783938D-01 2.22861417D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000231967 -0.000204985 0.000078292 2 6 -0.000029163 -0.000031264 0.000040007 3 6 0.000020374 0.000070111 0.000019537 4 6 -0.000033063 -0.000105320 0.000061395 5 6 0.000069910 0.000090546 0.000028988 6 6 0.000018243 -0.000084517 0.000071735 7 6 0.000065738 0.000014968 0.000050329 8 8 -0.000171962 -0.000124711 -0.000102508 9 14 -0.000111422 0.000099736 -0.000143960 10 1 -0.000017383 -0.000021169 -0.000002093 11 6 0.000076874 -0.000100621 0.000082647 12 6 -0.000117493 0.000095404 -0.000008216 13 6 0.000010741 0.000011285 -0.000044428 14 6 0.000078397 -0.000016327 -0.000034103 15 6 0.000017133 0.000009358 -0.000040317 16 6 0.000151929 -0.000051851 -0.000022312 17 6 0.000088466 -0.000024963 -0.000028396 18 6 0.000159132 -0.000052918 -0.000017344 19 1 0.000006231 -0.000001557 -0.000002774 20 1 -0.000003221 0.000002017 -0.000003223 21 1 0.000017737 -0.000005707 -0.000002042 22 1 0.000007772 -0.000002209 -0.000002156 23 1 0.000018448 -0.000006963 -0.000002071 24 1 -0.000016928 0.000003468 -0.000001002 25 1 -0.000015036 0.000013966 -0.000004540 26 6 0.000086992 -0.000008613 0.000075501 27 6 0.000018376 0.000137892 0.000033644 28 1 0.000008440 0.000002808 0.000004201 29 1 0.000000563 0.000011508 0.000000546 30 1 -0.000003750 -0.000016074 0.000008604 31 1 0.000015271 0.000005295 0.000010299 32 1 0.000002896 -0.000007135 0.000006804 33 1 0.000006621 0.000018873 0.000002011 34 1 0.000012296 -0.000003396 0.000007114 35 1 0.000012995 -0.000017247 0.000010015 36 1 0.000006720 0.000015170 -0.000000373 37 1 0.000002584 -0.000012414 0.000007286 38 1 -0.000002481 0.000017099 0.000002146 39 8 -0.000215760 0.000259275 -0.000131998 40 1 -0.000018995 0.000017690 -0.000007587 41 1 0.000007744 0.000003491 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259275 RMS 0.000067005 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:29:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 300 Point Number: 108 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.972928 -0.109761 -1.230736 2 6 1.917415 -0.350555 0.586196 3 6 2.994946 -0.790031 1.355963 4 6 0.704737 -0.090116 1.223177 5 6 2.860526 -0.965362 2.725283 6 6 0.564810 -0.274117 2.592537 7 6 1.644025 -0.710014 3.346428 8 8 -1.190582 -0.127986 -2.014854 9 14 -2.595436 0.631755 -1.660176 10 1 -0.329244 0.306713 -1.928886 11 6 1.929010 -1.868208 -1.868359 12 6 3.785363 0.074730 -1.619065 13 6 -2.800060 1.058875 0.137653 14 6 -3.347247 0.148003 1.045786 15 6 -2.378403 2.300728 0.618114 16 6 -3.469679 0.469510 2.390395 17 6 -2.490134 2.624660 1.963939 18 6 -3.038817 1.708008 2.850365 19 1 -3.691738 -0.817064 0.692281 20 1 -1.959929 3.031266 -0.067232 21 1 -3.903194 -0.243398 3.080618 22 1 -2.156779 3.591499 2.319237 23 1 -3.134862 1.959983 3.899225 24 1 3.862990 0.757320 -2.467189 25 1 4.320646 0.536530 -0.789415 26 6 3.176744 -2.018234 -2.741453 27 6 4.313063 -1.310450 -2.006740 28 1 1.541826 -0.847751 4.415353 29 1 3.950198 -0.997677 0.889163 30 1 -0.143753 0.261354 0.646613 31 1 3.403284 -3.067534 -2.936813 32 1 3.013239 -1.534070 -3.708391 33 1 4.567931 -1.882121 -1.110763 34 1 1.962647 -2.557792 -1.023238 35 1 1.003509 -2.047940 -2.413832 36 1 3.706968 -1.303546 3.309781 37 1 -0.387637 -0.066574 3.064088 38 1 5.215508 -1.239279 -2.616226 39 8 -3.782091 -0.434761 -2.028422 40 1 -3.617214 -1.040504 -2.754645 41 1 -2.692904 1.879321 -2.448121 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.55232 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. Point Number109 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:29:06 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.970568 -0.111789 -1.229945 2 6 0 1.916620 -0.351349 0.587181 3 6 0 2.995506 -0.788259 1.356521 4 6 0 0.703857 -0.092813 1.224778 5 6 0 2.862326 -0.963028 2.726024 6 6 0 0.565206 -0.276246 2.594355 7 6 0 1.645736 -0.709630 3.347798 8 8 0 -1.193912 -0.130526 -2.016880 9 14 0 -2.596630 0.632914 -1.661710 10 1 0 -0.331467 0.301740 -1.929329 11 6 0 1.931005 -1.870824 -1.866216 12 6 0 3.782327 0.077217 -1.619279 13 6 0 -2.799733 1.059194 0.136485 14 6 0 -3.345222 0.147545 1.044882 15 6 0 -2.377937 2.300940 0.617045 16 6 0 -3.465785 0.468198 2.389851 17 6 0 -2.487852 2.624048 1.963230 18 6 0 -3.034762 1.706622 2.849921 19 1 0 -3.689822 -0.817489 0.691367 20 1 0 -1.960765 3.032020 -0.068504 21 1 0 -3.897941 -0.245314 3.080304 22 1 0 -2.154406 3.590828 2.318605 23 1 0 -3.129328 1.957914 3.899081 24 1 0 3.857751 0.759264 -2.468036 25 1 0 4.316694 0.541197 -0.790252 26 6 0 3.178880 -2.018417 -2.739543 27 6 0 4.313575 -1.306894 -2.005930 28 1 0 1.544485 -0.846921 4.416872 29 1 0 3.950858 -0.994335 0.889238 30 1 0 -0.145687 0.256752 0.648583 31 1 0 3.408122 -3.067319 -2.933902 32 1 0 3.013771 -1.535691 -3.706923 33 1 0 4.570367 -1.877079 -1.109565 34 1 0 1.966573 -2.559665 -1.020570 35 1 0 1.005851 -2.053356 -2.411358 36 1 0 3.709800 -1.299222 3.310171 37 1 0 -0.387316 -0.070202 3.066410 38 1 0 5.215571 -1.233835 -2.615861 39 8 0 -3.786321 -0.429880 -2.030960 40 1 0 -3.622987 -1.035656 -2.757506 41 1 0 -2.690700 1.881484 -2.448485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833642 0.000000 3 C 2.863201 1.395267 0.000000 4 C 2.762351 1.394333 2.398470 0.000000 5 C 4.143613 2.417263 1.387018 2.769476 0.000000 6 C 4.077665 2.420890 2.775022 1.388745 2.401200 7 C 4.628030 2.796918 2.406916 2.403084 1.389570 8 O 3.260913 4.062672 5.418826 3.756501 6.296131 9 Si 4.647612 5.137675 6.511638 4.444289 7.183274 10 H 2.441211 3.437039 4.801423 3.343046 5.785521 11 C 1.870991 2.885856 3.562463 3.771135 4.772852 12 C 1.862734 2.921129 3.197425 4.194586 4.561816 13 C 5.098441 4.943353 6.203738 3.845341 6.546297 14 C 5.787893 5.305220 6.416983 4.060193 6.526350 15 C 5.304916 5.047648 6.242104 3.949285 6.523927 16 C 6.556923 5.735117 6.662938 4.365552 6.496646 17 C 6.128513 5.490525 6.486844 4.256014 6.486399 18 C 6.708595 5.819915 6.694684 4.456044 6.474412 19 H 6.019092 5.626751 6.718400 4.484874 6.862335 20 H 5.166029 5.187603 6.417932 4.305505 6.857988 21 H 7.282545 6.327402 7.126417 4.964149 6.807483 22 H 6.581564 5.925524 6.828147 4.789085 6.787575 23 H 7.523264 6.462427 7.177720 5.103987 6.768151 24 H 2.419310 3.786265 4.214918 4.930513 5.561962 25 H 2.474677 2.907630 2.849847 4.185081 4.091708 26 C 2.715536 3.929314 4.280731 5.054654 5.575524 27 C 2.742282 3.658236 3.648612 4.994150 4.961427 28 H 5.710386 3.879512 3.387425 3.385970 2.146894 29 H 3.031728 2.154715 1.083291 3.386495 2.135338 30 H 2.853633 2.150969 3.385309 1.084400 3.853799 31 H 3.702052 4.690319 4.875664 5.784060 6.063060 32 H 3.041577 4.587563 5.118345 5.633762 6.460161 33 H 3.144789 3.499882 3.122067 4.856199 4.297050 34 H 2.456817 2.732036 3.138016 3.566707 4.169963 35 H 2.469028 3.566169 4.444785 4.142030 5.570279 36 H 5.004755 3.395384 2.141972 3.852269 1.082805 37 H 4.901021 3.396136 3.857824 2.140742 3.387207 38 H 3.702675 4.682023 4.572423 6.033905 5.843530 39 O 5.821046 6.275696 7.589245 5.556540 8.192535 40 H 5.871527 6.507107 7.796850 5.955595 8.493153 41 H 5.213962 5.952160 7.344286 5.377149 8.105731 6 7 8 9 10 6 C 0.000000 7 C 1.386738 0.000000 8 O 4.937532 6.097437 0.000000 9 Si 5.379392 6.700392 1.636033 0.000000 10 H 4.647774 5.725405 0.968674 2.304833 0.000000 11 C 4.929987 5.349363 3.580006 5.177837 3.137323 12 C 5.313145 5.464065 4.996419 6.403256 4.131567 13 C 4.375768 5.762245 2.937869 1.859158 3.306608 14 C 4.227518 5.563077 3.752312 2.849844 4.237030 15 C 4.383347 5.719308 3.775117 2.832466 3.829995 16 C 4.104255 5.332222 4.993913 4.147012 5.339192 17 C 4.258073 5.487894 5.010313 4.137226 5.019474 18 C 4.117869 5.290861 5.518115 4.658285 5.667691 19 H 4.692502 5.961244 3.746477 2.972492 4.404460 20 H 4.941252 6.219157 3.792879 2.949295 3.683980 21 H 4.489631 5.569514 5.771156 4.995137 6.173769 22 H 4.735671 5.830459 5.793743 4.978727 5.673283 23 H 4.510361 5.497357 6.565517 5.741235 6.673926 24 H 6.127065 6.393324 5.149230 6.505778 4.248421 25 H 5.118343 5.081539 5.685297 6.968636 4.791684 26 C 6.190066 6.412424 4.817435 6.445757 4.285104 27 C 6.022884 6.011364 5.631729 7.185560 4.916298 28 H 2.146212 1.082598 7.028884 7.502526 6.716612 29 H 3.858201 3.382184 5.971629 7.212826 5.287952 30 H 2.139038 3.380659 2.890234 3.389110 2.584988 31 H 6.814241 6.937179 5.535739 7.167094 5.132666 32 H 6.876611 7.233463 4.747139 6.353136 4.210298 33 H 5.685333 5.457517 6.091025 7.613854 5.426532 34 H 4.499502 4.754809 4.108773 5.605929 3.780803 35 H 5.330052 5.948356 2.948194 4.555863 2.750863 36 H 3.383392 2.146951 7.334147 8.259770 6.807883 37 H 1.082861 2.149732 5.147239 5.265980 5.009876 38 H 7.049058 6.970205 6.531274 8.088612 5.796460 39 O 6.352395 7.649610 2.609673 1.637450 3.532932 40 H 6.838134 8.070964 2.695958 2.244617 3.648096 41 H 6.378633 7.688657 2.544571 1.478780 2.886363 11 12 13 14 15 11 C 0.000000 12 C 2.698747 0.000000 13 C 5.914025 6.882623 0.000000 14 C 6.355066 7.609511 1.397801 0.000000 15 C 6.491316 6.920618 1.396705 2.399124 0.000000 16 C 7.260198 8.292233 2.422925 1.387910 2.772219 17 C 7.375285 7.657406 2.425497 2.776961 1.388774 18 C 7.726506 8.312726 2.799489 2.405259 2.402159 19 H 6.264538 7.872268 2.149905 1.083981 3.383957 20 H 6.512720 6.642204 2.153586 3.387705 1.085582 21 H 7.815814 9.009807 3.402040 2.145409 3.855057 22 H 8.002059 7.943374 3.404007 3.859612 2.146877 23 H 8.573497 9.042140 3.882455 3.386812 3.384378 24 H 3.315404 1.091451 7.155108 8.037263 7.125889 25 H 3.559081 1.090005 7.195185 7.888449 7.063658 26 C 1.530254 2.451698 7.313483 7.847112 7.797547 27 C 2.452382 1.532151 7.796632 8.371381 8.041940 28 H 6.377693 6.503621 6.389618 6.022334 6.303420 29 H 3.527118 2.732999 7.096062 7.386535 7.140489 30 H 3.894026 4.539243 2.819595 3.225833 3.026985 31 H 2.180236 3.428757 8.061814 8.471938 8.654820 32 H 2.161689 2.747801 7.436534 8.114784 7.904869 33 H 2.745687 2.167969 8.030736 8.449692 8.289509 34 H 1.091276 3.257079 6.095293 6.309536 6.721758 35 H 1.089224 3.588252 5.537323 5.976738 6.291355 36 H 5.503255 5.118527 7.616327 7.549702 7.568001 37 H 5.740004 6.274021 3.959767 3.589316 3.947692 38 H 3.428717 2.183168 8.779436 9.412568 8.978178 39 O 5.898412 7.596780 2.808650 3.160505 4.056212 40 H 5.686715 7.574479 3.666241 3.991901 4.906181 41 H 5.981556 6.770750 2.714796 3.954561 3.109862 16 17 18 19 20 16 C 0.000000 17 C 2.405421 0.000000 18 C 1.389654 1.388165 0.000000 19 H 2.141969 3.860900 3.385202 0.000000 20 H 3.857692 2.138272 3.380438 4.287863 0.000000 21 H 1.082858 3.386657 2.146673 2.465303 4.940502 22 H 3.387567 1.082654 2.146521 4.943548 2.459279 23 H 2.147145 2.145400 1.082971 4.278603 4.273286 24 H 8.793064 7.961169 8.756990 8.332697 6.691659 25 H 8.407459 7.630319 8.285709 8.255030 6.792025 26 C 8.754742 8.705194 9.150266 7.771257 7.684876 27 C 9.110011 8.801474 9.309061 8.459864 7.870651 28 H 5.562478 5.858986 5.472240 6.424813 6.888509 29 H 7.706974 7.463454 7.741985 7.645287 7.216377 30 H 3.754967 3.580241 3.910852 3.703608 3.392762 31 H 9.385778 9.546521 9.887056 8.281613 8.616113 32 H 9.119807 8.928713 9.491551 8.049778 7.671251 33 H 9.073367 8.917437 9.292924 8.520376 8.236429 34 H 7.092915 7.457603 7.628582 6.161227 6.899084 35 H 7.028896 7.295279 7.625290 5.762258 6.336468 36 H 7.447133 7.457693 7.398381 7.864134 7.894961 37 H 3.197589 3.590019 3.195769 4.135917 4.682650 38 H 10.164646 9.756745 10.324198 9.508792 8.728479 39 O 4.522484 5.192885 5.380751 2.751475 4.378201 40 H 5.364846 6.080075 6.269716 3.456413 5.151670 41 H 5.099768 4.478368 5.312444 4.259269 2.742416 21 22 23 24 25 21 H 0.000000 22 H 4.282065 0.000000 23 H 2.472928 2.472808 0.000000 24 H 9.588744 8.189976 9.528704 0.000000 25 H 9.114824 7.800024 8.912921 1.753038 0.000000 26 C 9.332519 9.246211 9.983788 2.872298 3.412621 27 C 9.717290 9.193697 10.046140 2.165717 2.212086 28 H 5.636341 6.146391 5.475375 7.438614 6.060210 29 H 8.183242 7.767951 8.240386 3.788808 2.304860 30 H 4.499416 4.235562 4.728827 5.098367 4.697233 31 H 9.874864 10.142064 10.708915 3.880971 4.294430 32 H 9.772578 9.449774 10.382400 2.741161 3.810255 33 H 9.588008 9.320565 9.953844 3.050176 2.452422 34 H 7.521032 8.121645 8.401172 4.084972 3.897622 35 H 7.581197 8.013525 8.544684 4.005918 4.507923 36 H 7.683832 7.699656 7.597988 6.135709 4.535298 37 H 3.515017 4.133395 3.510730 7.024151 6.113539 38 H 10.792570 10.096677 11.057535 2.416190 2.700291 39 O 5.115813 6.143936 6.426397 7.748350 8.254768 40 H 5.897480 7.023388 7.315416 7.698504 8.330371 41 H 6.045511 5.092604 6.363161 6.643942 7.324594 26 27 28 29 30 26 C 0.000000 27 C 1.527084 0.000000 28 H 7.433567 7.009410 0.000000 29 H 3.848733 2.934494 4.272770 0.000000 30 H 5.263890 5.420005 4.274901 4.290084 0.000000 31 H 1.091111 2.186337 7.901720 4.382718 6.042616 32 H 1.093668 2.152955 8.284277 4.721853 5.671460 33 H 2.147800 1.092943 6.384254 2.271176 5.466762 34 H 2.171981 2.837038 5.716417 3.167808 3.896142 35 H 2.197949 3.415057 6.954879 4.548464 4.003233 36 H 6.115403 5.350284 2.473450 2.451934 4.936587 37 H 7.086775 7.025412 2.481712 4.941038 2.451769 38 H 2.186088 1.091307 7.942664 3.733976 6.451476 39 O 7.179105 8.147275 8.376511 8.289155 4.572267 40 H 6.872520 7.976682 8.843647 8.406163 5.036206 41 H 7.053078 7.708533 8.515522 7.970008 4.325352 31 32 33 34 35 31 H 0.000000 32 H 1.760386 0.000000 33 H 2.468945 3.047263 0.000000 34 H 2.448798 3.059679 2.693248 0.000000 35 H 2.659338 2.445037 3.798884 1.764548 0.000000 36 H 6.496585 7.055493 4.539665 4.835584 6.373065 37 H 7.706607 7.719656 6.729205 5.333069 5.989971 38 H 2.594164 2.475774 1.760392 3.854707 4.293621 39 O 7.715659 7.090339 8.530978 6.217126 5.073981 40 H 7.320879 6.722944 8.399688 6.048366 4.752018 41 H 7.869048 6.767698 8.285083 6.591884 5.398966 36 37 38 39 40 36 H 0.000000 37 H 4.284422 0.000000 38 H 6.114694 8.064403 0.000000 39 O 9.245283 6.137245 9.056628 0.000000 40 H 9.521341 6.731988 8.841914 0.959954 0.000000 41 H 9.178530 6.287187 8.499550 2.591740 3.078044 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3787122 0.1866162 0.1387916 Leave Link 202 at Thu Mar 1 16:29:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.2987513209 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027438093 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.2960075116 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 392.041 Ang**2 GePol: Cavity volume = 492.967 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145866030 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.2814209086 Hartrees. Leave Link 301 at Thu Mar 1 16:29:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87841. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 16:29:10 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:29:10 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000115 0.000045 0.000046 Rot= 1.000000 0.000016 -0.000010 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18588434931 Leave Link 401 at Thu Mar 1 16:29:17 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3418. Iteration 1 A*A^-1 deviation from orthogonality is 6.27D-15 for 3410 3130. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3418. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 1056 994. E= -1403.72310850901 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72310850901 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=8.72D-04 OVMax= 9.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72313557573 Delta-E= -0.000027066718 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72313557573 IErMin= 2 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.04D-04 DE=-2.71D-05 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.09D+00 E= -1403.72313686774 Delta-E= -0.000001292010 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72313686774 IErMin= 3 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.418D+00 0.637D+00 Coeff: -0.550D-01 0.418D+00 0.637D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.79D-05 DE=-1.29D-06 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 1.00D+00 1.09D+00 8.14D-01 E= -1403.72313703470 Delta-E= -0.000000166961 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72313703470 IErMin= 4 ErrMin= 6.35D-06 ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.901D-01 0.257D+00 0.831D+00 Coeff: 0.232D-02-0.901D-01 0.257D+00 0.831D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=2.21D-05 DE=-1.67D-07 OVMax= 3.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 9.47D-01 9.58D-01 E= -1403.72313706898 Delta-E= -0.000000034277 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72313706898 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.546D-01 0.818D-01 0.338D+00 0.631D+00 Coeff: 0.311D-02-0.546D-01 0.818D-01 0.338D+00 0.631D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=2.92D-06 DE=-3.43D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.09D+00 9.64D-01 9.85D-01 9.18D-01 E= -1403.72313707074 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72313707074 IErMin= 6 ErrMin= 7.46D-07 ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.105D-01-0.245D-02 0.204D-01 0.267D+00 0.724D+00 Coeff: 0.104D-02-0.105D-01-0.245D-02 0.204D-01 0.267D+00 0.724D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.94D-06 DE=-1.76D-09 OVMax= 4.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 9.70D-01 9.93D-01 9.90D-01 CP: 9.83D-01 E= -1403.72313707096 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72313707096 IErMin= 7 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.383D-02-0.120D-01-0.398D-01 0.867D-02 0.278D+00 Coeff-Com: 0.761D+00 Coeff: -0.454D-04 0.383D-02-0.120D-01-0.398D-01 0.867D-02 0.278D+00 Coeff: 0.761D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=8.74D-07 DE=-2.21D-10 OVMax= 2.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.09D+00 9.70D-01 9.98D-01 1.03D+00 CP: 1.07D+00 8.86D-01 E= -1403.72313707108 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72313707108 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-04 0.256D-02-0.541D-02-0.202D-01-0.149D-01 0.767D-01 Coeff-Com: 0.341D+00 0.621D+00 Coeff: -0.950D-04 0.256D-02-0.541D-02-0.202D-01-0.149D-01 0.767D-01 Coeff: 0.341D+00 0.621D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.59D-07 DE=-1.12D-10 OVMax= 4.14D-07 Error on total polarization charges = 0.00970 SCF Done: E(RM062X) = -1403.72313707 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791471711D+03 PE=-6.847569330556D+03 EE= 2.271773300866D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 16:42:20 2018, MaxMem= 3087007744 cpu: 9339.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:42:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58085210D+02 Leave Link 801 at Thu Mar 1 16:42:21 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:42:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:42:21 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:42:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:42:22 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87841. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Thu Mar 1 16:42:41 2018, MaxMem= 3087007744 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:42:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:46:29 2018, MaxMem= 3087007744 cpu: 2732.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.22837233D+00-3.24976862D-01 2.24719440D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000235144 -0.000209231 0.000081247 2 6 -0.000030384 -0.000031834 0.000041073 3 6 0.000018900 0.000069557 0.000020701 4 6 -0.000033976 -0.000105110 0.000062649 5 6 0.000068552 0.000091065 0.000030166 6 6 0.000017340 -0.000083454 0.000072897 7 6 0.000064541 0.000016280 0.000051620 8 8 -0.000167951 -0.000122002 -0.000104727 9 14 -0.000105406 0.000099439 -0.000143800 10 1 -0.000017678 -0.000021335 -0.000002132 11 6 0.000076931 -0.000101933 0.000084231 12 6 -0.000119840 0.000095487 -0.000008840 13 6 0.000013324 0.000010617 -0.000044375 14 6 0.000079670 -0.000016907 -0.000034661 15 6 0.000019160 0.000008633 -0.000039847 16 6 0.000151201 -0.000051947 -0.000023058 17 6 0.000088613 -0.000025218 -0.000028111 18 6 0.000157789 -0.000053095 -0.000017889 19 1 0.000006402 -0.000001576 -0.000002854 20 1 -0.000002937 0.000001977 -0.000003187 21 1 0.000017524 -0.000005735 -0.000002099 22 1 0.000007738 -0.000002232 -0.000002108 23 1 0.000018156 -0.000006924 -0.000002025 24 1 -0.000017291 0.000003599 -0.000000898 25 1 -0.000015113 0.000013836 -0.000004383 26 6 0.000083890 -0.000006256 0.000072211 27 6 0.000016310 0.000139505 0.000028868 28 1 0.000008349 0.000002982 0.000004288 29 1 0.000000468 0.000011376 0.000000580 30 1 -0.000003863 -0.000016038 0.000008712 31 1 0.000015072 0.000005701 0.000009686 32 1 0.000002326 -0.000006848 0.000006753 33 1 0.000006680 0.000019002 0.000001393 34 1 0.000012751 -0.000003141 0.000006926 35 1 0.000013180 -0.000017461 0.000010401 36 1 0.000006623 0.000015201 -0.000000252 37 1 0.000002425 -0.000012249 0.000007410 38 1 -0.000003030 0.000017341 0.000001663 39 8 -0.000210517 0.000257725 -0.000131170 40 1 -0.000018574 0.000017664 -0.000007441 41 1 0.000007788 0.000003541 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257725 RMS 0.000066862 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:46:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 300 Point Number: 109 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.970568 -0.111789 -1.229945 2 6 1.916620 -0.351349 0.587181 3 6 2.995506 -0.788259 1.356521 4 6 0.703857 -0.092813 1.224778 5 6 2.862326 -0.963028 2.726024 6 6 0.565206 -0.276246 2.594355 7 6 1.645736 -0.709630 3.347798 8 8 -1.193912 -0.130526 -2.016880 9 14 -2.596630 0.632914 -1.661710 10 1 -0.331467 0.301740 -1.929329 11 6 1.931005 -1.870824 -1.866216 12 6 3.782327 0.077217 -1.619279 13 6 -2.799733 1.059194 0.136485 14 6 -3.345222 0.147545 1.044882 15 6 -2.377937 2.300940 0.617045 16 6 -3.465785 0.468198 2.389851 17 6 -2.487852 2.624048 1.963230 18 6 -3.034762 1.706622 2.849921 19 1 -3.689822 -0.817489 0.691367 20 1 -1.960765 3.032020 -0.068504 21 1 -3.897941 -0.245314 3.080304 22 1 -2.154406 3.590828 2.318605 23 1 -3.129328 1.957914 3.899081 24 1 3.857751 0.759264 -2.468036 25 1 4.316694 0.541197 -0.790252 26 6 3.178880 -2.018417 -2.739543 27 6 4.313575 -1.306894 -2.005930 28 1 1.544485 -0.846921 4.416872 29 1 3.950858 -0.994335 0.889238 30 1 -0.145687 0.256752 0.648583 31 1 3.408122 -3.067319 -2.933902 32 1 3.013771 -1.535691 -3.706923 33 1 4.570367 -1.877079 -1.109565 34 1 1.966573 -2.559665 -1.020570 35 1 1.005851 -2.053356 -2.411358 36 1 3.709800 -1.299222 3.310171 37 1 -0.387316 -0.070202 3.066410 38 1 5.215571 -1.233835 -2.615861 39 8 -3.786321 -0.429880 -2.030960 40 1 -3.622987 -1.035656 -2.757506 41 1 -2.690700 1.881484 -2.448485 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.66877 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. Point Number110 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:46:30 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.968169 -0.113863 -1.229124 2 6 0 1.915792 -0.352159 0.588196 3 6 0 2.996029 -0.786499 1.357108 4 6 0 0.702954 -0.095509 1.226415 5 6 0 2.864094 -0.960679 2.726795 6 6 0 0.565583 -0.278350 2.596209 7 6 0 1.647423 -0.709213 3.349203 8 8 0 -1.197189 -0.133026 -2.018956 9 14 0 -2.597763 0.634073 -1.663246 10 1 0 -0.333638 0.296774 -1.929767 11 6 0 1.933008 -1.873474 -1.864032 12 6 0 3.779228 0.079713 -1.619505 13 6 0 -2.799343 1.059495 0.135317 14 6 0 -3.343159 0.147074 1.043964 15 6 0 -2.377419 2.301135 0.615988 16 6 0 -3.461900 0.466879 2.389284 17 6 0 -2.485560 2.623426 1.962525 18 6 0 -3.030731 1.705231 2.849463 19 1 0 -3.687858 -0.817930 0.690433 20 1 0 -1.961528 3.032755 -0.069752 21 1 0 -3.892719 -0.247233 3.079953 22 1 0 -2.152033 3.590146 2.317984 23 1 0 -3.123855 1.955847 3.898914 24 1 0 3.852408 0.761267 -2.468854 25 1 0 4.312691 0.545828 -0.791091 26 6 0 3.180948 -2.018541 -2.737707 27 6 0 4.314036 -1.303285 -2.005238 28 1 0 1.547126 -0.846040 4.418427 29 1 0 3.951473 -0.991024 0.889334 30 1 0 -0.147641 0.252150 0.650593 31 1 0 3.412917 -3.067018 -2.931142 32 1 0 3.014145 -1.537208 -3.705486 33 1 0 4.572819 -1.872013 -1.108526 34 1 0 1.970642 -2.561565 -1.017867 35 1 0 1.008173 -2.058872 -2.408757 36 1 0 3.712598 -1.294877 3.310591 37 1 0 -0.387009 -0.073795 3.068769 38 1 0 5.215538 -1.228284 -2.615667 39 8 0 -3.790463 -0.425012 -2.033488 40 1 0 -3.628659 -1.030818 -2.760353 41 1 0 -2.688478 1.883643 -2.448836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833625 0.000000 3 C 2.863133 1.395274 0.000000 4 C 2.762386 1.394334 2.398487 0.000000 5 C 4.143558 2.417267 1.387007 2.769509 0.000000 6 C 4.077680 2.420874 2.775006 1.388754 2.401203 7 C 4.628001 2.796903 2.406897 2.403098 1.389573 8 O 3.262468 4.066438 5.422907 3.760902 6.300887 9 Si 4.647107 5.139438 6.513914 4.447153 7.186625 10 H 2.440869 3.438195 4.802469 3.345130 5.787076 11 C 1.870983 2.885848 3.561920 3.771612 4.772401 12 C 1.862741 2.921105 3.197491 4.194452 4.561821 13 C 5.095845 4.942708 6.203773 3.845857 6.547623 14 C 5.783185 5.302219 6.415211 4.057483 6.526027 15 C 5.302904 5.047020 6.241530 3.950345 6.524446 16 C 6.551014 5.730124 6.658919 4.360569 6.493846 17 C 6.124955 5.487694 6.483976 4.254538 6.484498 18 C 6.703206 5.815004 6.690118 4.451669 6.470787 19 H 6.014238 5.623904 6.717127 4.482009 6.862596 20 H 5.166030 5.188849 6.418723 4.308776 6.859651 21 H 7.275709 6.321287 7.121366 4.957705 6.803546 22 H 6.578580 5.922934 6.825017 4.788166 6.785180 23 H 7.517259 6.456454 7.171766 5.098508 6.762804 24 H 2.419327 3.786259 4.215086 4.930328 5.562071 25 H 2.474641 2.907565 2.850167 4.184715 4.091884 26 C 2.715595 3.929259 4.280144 5.054974 5.574966 27 C 2.742293 3.658157 3.648229 4.994218 4.961033 28 H 5.710358 3.879498 3.387410 3.385980 2.146897 29 H 3.031628 2.154722 1.083289 3.386509 2.135316 30 H 2.853762 2.151010 3.385354 1.084413 3.853844 31 H 3.702065 4.690158 4.874797 5.784379 6.062188 32 H 3.041767 4.587638 5.117983 5.634159 6.459810 33 H 3.144811 3.499801 3.121531 4.856312 4.296506 34 H 2.456803 2.732018 3.137321 3.567248 4.169363 35 H 2.469046 3.566282 4.444349 4.142755 5.569952 36 H 5.004681 3.395388 2.141965 3.852301 1.082804 37 H 4.901056 3.396119 3.857808 2.140738 3.387208 38 H 3.702680 4.681950 4.572125 6.033919 5.843184 39 O 5.822857 6.280118 7.594952 5.561146 8.199412 40 H 5.874517 6.512626 7.803824 5.960872 8.501150 41 H 5.211726 5.951611 7.343602 5.378320 8.106070 6 7 8 9 10 6 C 0.000000 7 C 1.386730 0.000000 8 O 4.942493 6.102536 0.000000 9 Si 5.383515 6.704526 1.636025 0.000000 10 H 4.650142 5.727489 0.968712 2.304575 0.000000 11 C 4.930317 5.349288 3.584871 5.182277 3.138787 12 C 5.313000 5.463978 4.996954 6.401191 4.130260 13 C 4.378189 5.764643 2.937668 1.859153 3.305452 14 C 4.227141 5.563566 3.750350 2.849872 4.233521 15 C 4.385919 5.721190 3.776376 2.832412 3.830845 16 C 4.101074 5.330086 4.992132 4.147009 5.335649 17 C 4.258091 5.487341 5.010999 4.137189 5.019363 18 C 4.114876 5.288138 5.517478 4.658260 5.665606 19 H 4.692003 5.962055 3.743436 2.972612 4.399864 20 H 4.945408 6.222227 3.795494 2.949185 3.687176 21 H 4.484577 5.565886 5.768691 4.995153 6.169302 22 H 4.735833 5.829560 5.795065 4.978678 5.674173 23 H 4.505623 5.492707 6.564801 5.741209 6.671683 24 H 6.126899 6.393282 5.147874 6.501530 4.246099 25 H 5.117997 5.081418 5.685708 6.965832 4.790301 26 C 6.190239 6.412215 4.820773 6.448591 4.285530 27 C 6.022848 6.011138 5.634119 7.186326 4.915970 28 H 2.146200 1.082599 7.034171 7.507169 6.718844 29 H 3.858183 3.382161 5.975202 7.214506 5.288471 30 H 2.139051 3.380676 2.894202 3.391580 2.587439 31 H 6.814366 6.936782 5.540169 7.171743 5.133666 32 H 6.876884 7.233404 4.748836 6.354425 4.210026 33 H 5.685311 5.457233 6.094748 7.616129 5.426914 34 H 4.499867 4.754679 4.115232 5.612391 3.783037 35 H 5.330649 5.948472 2.953718 4.561854 2.752991 36 H 3.383396 2.146960 7.338936 8.263205 6.809312 37 H 1.082861 2.149724 5.152169 5.270719 5.012537 38 H 7.048979 6.969975 6.532895 8.088457 5.795655 39 O 6.358517 7.656679 2.609701 1.637460 3.532899 40 H 6.844752 8.078808 2.695876 2.244605 3.648224 41 H 6.380878 7.690266 2.544738 1.478785 2.886668 11 12 13 14 15 11 C 0.000000 12 C 2.698752 0.000000 13 C 5.915645 6.878733 0.000000 14 C 6.354290 7.604407 1.397815 0.000000 15 C 6.492892 6.916390 1.396686 2.399124 0.000000 16 C 7.257616 8.285784 2.422920 1.387898 2.772214 17 C 7.374849 7.651731 2.425495 2.776967 1.388786 18 C 7.724174 8.305993 2.799482 2.405263 2.402150 19 H 6.263673 7.867589 2.149963 1.083990 3.383986 20 H 6.515976 6.639162 2.153541 3.387687 1.085575 21 H 7.811962 9.002809 3.402042 2.145401 3.855053 22 H 8.001748 7.937684 3.404003 3.859618 2.146890 23 H 8.570130 9.034677 3.882450 3.386812 3.384375 24 H 3.315384 1.091450 7.149576 8.030773 7.120267 25 H 3.559089 1.090007 7.190487 7.882796 7.058226 26 C 1.530263 2.451731 7.313853 7.845693 7.797584 27 C 2.452417 1.532153 7.795182 8.368621 8.039791 28 H 6.377603 6.503532 6.392799 6.023966 6.305974 29 H 3.526180 2.733208 7.095539 7.384500 7.139181 30 H 3.894961 4.539095 2.819368 3.221353 3.028439 31 H 2.180229 3.428774 8.063712 8.472097 8.656049 32 H 2.161685 2.747927 7.435810 8.112299 7.904238 33 H 2.745795 2.167976 8.030545 8.448233 8.288240 34 H 1.091275 3.257193 6.098742 6.310654 6.724654 35 H 1.089228 3.588204 5.540189 5.976752 6.294520 36 H 5.502585 5.118573 7.617795 7.549869 7.568388 37 H 5.740545 6.273836 3.963437 3.589908 3.951981 38 H 3.428735 2.183158 8.777252 9.409346 8.975154 39 O 5.906343 7.597786 2.808879 3.161973 4.055650 40 H 5.696104 7.577044 3.666344 3.992714 4.905833 41 H 5.984652 6.765587 2.714656 3.955240 3.108730 16 17 18 19 20 16 C 0.000000 17 C 2.405422 0.000000 18 C 1.389672 1.388146 0.000000 19 H 2.141935 3.860915 3.385198 0.000000 20 H 3.857680 2.138296 3.380434 4.287875 0.000000 21 H 1.082859 3.386653 2.146687 2.465253 4.940492 22 H 3.387570 1.082654 2.146505 4.943563 2.459321 23 H 2.147157 2.145386 1.082972 4.278585 4.273295 24 H 8.785629 7.954533 8.749466 8.326499 6.687092 25 H 8.400314 7.623322 8.277904 8.250063 6.787559 26 C 8.751616 8.703410 9.147016 7.770078 7.686262 27 C 9.105519 8.797540 9.304025 8.457690 7.869565 28 H 5.561611 5.859283 5.470594 6.426803 6.891985 29 H 7.702819 7.459985 7.737122 7.643880 7.216247 30 H 3.748795 3.579103 3.906235 3.698621 3.397182 31 H 9.383947 9.545740 9.884854 8.282222 8.618552 32 H 9.116016 8.926588 9.487955 8.047255 7.672056 33 H 9.069829 8.914092 9.288504 8.519749 8.236108 34 H 7.091732 7.458190 7.627287 6.162562 6.903426 35 H 7.027244 7.296450 7.624309 5.761738 6.341508 36 H 7.444864 7.455705 7.394982 7.865078 7.896253 37 H 3.195150 3.592031 3.194102 4.135919 4.688291 38 H 10.159775 9.752047 10.318628 9.506269 8.726305 39 O 4.523752 5.192674 5.381295 2.754025 4.376919 40 H 5.365600 6.079946 6.270049 3.457853 5.150853 41 H 5.100275 4.477561 5.312338 4.260547 2.740247 21 22 23 24 25 21 H 0.000000 22 H 4.282062 0.000000 23 H 2.472935 2.472794 0.000000 24 H 9.580883 8.183501 9.520701 0.000000 25 H 9.107287 7.792745 8.904298 1.753044 0.000000 26 C 9.328422 9.244353 9.979531 2.872364 3.412644 27 C 9.712118 9.189449 10.040078 2.165737 2.212097 28 H 5.634003 6.146168 5.471611 7.438575 6.060093 29 H 8.178226 7.764081 8.234190 3.789164 2.305693 30 H 4.491857 4.235563 4.723560 5.098093 4.696729 31 H 9.872019 10.140997 10.705523 3.881060 4.294422 32 H 9.767855 9.447822 10.378024 2.741338 3.810375 33 H 9.583767 9.316640 9.948154 3.050188 2.452424 34 H 7.518461 8.122062 8.398550 4.085049 3.897757 35 H 7.578041 8.015010 8.542736 4.005805 4.507898 36 H 7.680598 7.696922 7.592787 6.135899 4.535648 37 H 3.510015 4.135632 3.506981 7.023906 6.113071 38 H 10.787163 10.091545 11.050970 2.416193 2.700311 39 O 5.117552 6.143391 6.426994 7.746631 8.255131 40 H 5.898552 7.023050 7.315793 7.698241 8.332397 41 H 6.046349 5.091414 6.363072 6.636514 7.318076 26 27 28 29 30 26 C 0.000000 27 C 1.527085 0.000000 28 H 7.433329 7.009161 0.000000 29 H 3.847717 2.933855 4.272751 0.000000 30 H 5.264610 5.420275 4.274907 4.290130 0.000000 31 H 1.091114 2.186337 7.901271 4.381305 6.043449 32 H 1.093664 2.152970 8.284191 4.721152 5.672224 33 H 2.147790 1.092937 6.383937 2.270167 5.467112 34 H 2.171996 2.837193 5.716265 3.166655 3.897162 35 H 2.197905 3.415036 6.954989 4.547605 4.004541 36 H 6.114593 5.349751 2.473464 2.451912 4.936631 37 H 7.087138 7.025455 2.481697 4.941019 2.451757 38 H 2.186082 1.091309 7.942407 3.733522 6.451653 39 O 7.185808 8.151998 8.384171 8.294627 4.575259 40 H 6.880905 7.983160 8.851993 8.413097 5.039647 41 H 7.054123 7.706393 8.517676 7.968440 4.327133 31 32 33 34 35 31 H 0.000000 32 H 1.760382 0.000000 33 H 2.468874 3.047254 0.000000 34 H 2.448727 3.059657 2.693516 0.000000 35 H 2.659330 2.444906 3.798976 1.764545 0.000000 36 H 6.495346 7.054920 4.538906 4.834714 6.372483 37 H 7.706994 7.720101 6.729285 5.333677 5.990856 38 H 2.594207 2.475736 1.760383 3.854861 4.293554 39 O 7.724938 7.094734 8.537790 6.227895 5.083034 40 H 7.332057 6.728785 8.408351 6.060661 4.762428 41 H 7.872019 6.767666 8.284190 6.596585 5.404651 36 37 38 39 40 36 H 0.000000 37 H 4.284425 0.000000 38 H 6.114229 8.064378 0.000000 39 O 9.252663 6.143279 9.060476 0.000000 40 H 9.529960 6.738164 8.847584 0.959955 0.000000 41 H 9.178657 6.290650 8.496198 2.591674 3.078159 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3784309 0.1866984 0.1387931 Leave Link 202 at Thu Mar 1 16:46:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.2571155867 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027437354 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.2543718513 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 392.064 Ang**2 GePol: Cavity volume = 493.005 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145891998 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.2397826516 Hartrees. Leave Link 301 at Thu Mar 1 16:46:31 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87835. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 16:46:33 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:46:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000114 0.000046 0.000045 Rot= 1.000000 0.000014 -0.000009 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18590644739 Leave Link 401 at Thu Mar 1 16:46:41 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1932. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 3434 2771. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-14 for 1055 993. E= -1403.72313178335 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72313178335 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=8.73D-04 OVMax= 9.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72315885554 Delta-E= -0.000027072187 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72315885554 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.04D-04 DE=-2.71D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72316014344 Delta-E= -0.000001287896 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72316014344 IErMin= 3 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.420D+00 0.635D+00 Coeff: -0.552D-01 0.420D+00 0.635D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.69D-05 DE=-1.29D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.09D+00 8.12D-01 E= -1403.72316031239 Delta-E= -0.000000168950 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72316031239 IErMin= 4 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.896D-01 0.255D+00 0.833D+00 Coeff: 0.229D-02-0.896D-01 0.255D+00 0.833D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=2.17D-05 DE=-1.69D-07 OVMax= 3.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 9.45D-01 9.61D-01 E= -1403.72316034628 Delta-E= -0.000000033892 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72316034628 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.546D-01 0.815D-01 0.341D+00 0.630D+00 Coeff: 0.311D-02-0.546D-01 0.815D-01 0.341D+00 0.630D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=2.94D-06 DE=-3.39D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.09D+00 9.62D-01 9.88D-01 9.17D-01 E= -1403.72316034824 Delta-E= -0.000000001958 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72316034824 IErMin= 6 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.106D-01-0.228D-02 0.210D-01 0.266D+00 0.725D+00 Coeff: 0.104D-02-0.106D-01-0.228D-02 0.210D-01 0.266D+00 0.725D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.96D-06 DE=-1.96D-09 OVMax= 4.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 9.68D-01 9.96D-01 9.89D-01 CP: 9.84D-01 E= -1403.72316034840 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72316034840 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.382D-02-0.119D-01-0.399D-01 0.803D-02 0.277D+00 Coeff-Com: 0.762D+00 Coeff: -0.455D-04 0.382D-02-0.119D-01-0.399D-01 0.803D-02 0.277D+00 Coeff: 0.762D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=8.83D-07 DE=-1.61D-10 OVMax= 2.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.09D+00 9.68D-01 1.00D+00 1.03D+00 CP: 1.07D+00 8.86D-01 E= -1403.72316034848 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72316034848 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-04 0.256D-02-0.538D-02-0.203D-01-0.151D-01 0.767D-01 Coeff-Com: 0.342D+00 0.620D+00 Coeff: -0.953D-04 0.256D-02-0.538D-02-0.203D-01-0.151D-01 0.767D-01 Coeff: 0.342D+00 0.620D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=1.62D-07 DE=-7.64D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00970 SCF Done: E(RM062X) = -1403.72316035 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791358807D+03 PE=-6.847485098331D+03 EE= 2.271730796524D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.15 (included in total energy above) Leave Link 502 at Thu Mar 1 16:59:47 2018, MaxMem= 3087007744 cpu: 9353.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:59:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58078454D+02 Leave Link 801 at Thu Mar 1 16:59:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:59:47 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:59:48 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:59:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:59:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87835. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 383 Leave Link 701 at Thu Mar 1 17:00:08 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:00:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:03:56 2018, MaxMem= 3087007744 cpu: 2733.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.23274999D+00-3.25179292D-01 2.26638203D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000238359 -0.000213495 0.000084085 2 6 -0.000031478 -0.000032410 0.000042102 3 6 0.000017525 0.000068844 0.000021757 4 6 -0.000034697 -0.000104732 0.000064019 5 6 0.000067321 0.000091315 0.000031137 6 6 0.000016656 -0.000082307 0.000074194 7 6 0.000063660 0.000017398 0.000052940 8 8 -0.000164821 -0.000119591 -0.000107049 9 14 -0.000100170 0.000099370 -0.000143906 10 1 -0.000017900 -0.000021442 -0.000002165 11 6 0.000077221 -0.000103239 0.000085805 12 6 -0.000122227 0.000095701 -0.000009406 13 6 0.000015693 0.000009981 -0.000044368 14 6 0.000080866 -0.000017498 -0.000035188 15 6 0.000021015 0.000007956 -0.000039454 16 6 0.000150722 -0.000052110 -0.000023840 17 6 0.000088902 -0.000025564 -0.000027910 18 6 0.000156604 -0.000053301 -0.000018390 19 1 0.000006565 -0.000001594 -0.000002923 20 1 -0.000002681 0.000001941 -0.000003148 21 1 0.000017354 -0.000005769 -0.000002150 22 1 0.000007720 -0.000002267 -0.000002071 23 1 0.000017917 -0.000006904 -0.000002004 24 1 -0.000017662 0.000003706 -0.000000754 25 1 -0.000015150 0.000013720 -0.000004238 26 6 0.000081186 -0.000004037 0.000069310 27 6 0.000014435 0.000141381 0.000024539 28 1 0.000008285 0.000003135 0.000004368 29 1 0.000000396 0.000011222 0.000000598 30 1 -0.000003981 -0.000015991 0.000008789 31 1 0.000014888 0.000006018 0.000009125 32 1 0.000001810 -0.000006589 0.000006733 33 1 0.000006723 0.000019181 0.000000787 34 1 0.000013188 -0.000002929 0.000006745 35 1 0.000013442 -0.000017792 0.000010842 36 1 0.000006547 0.000015196 -0.000000153 37 1 0.000002328 -0.000012096 0.000007561 38 1 -0.000003553 0.000017595 0.000001230 39 8 -0.000205915 0.000256846 -0.000130525 40 1 -0.000018211 0.000017587 -0.000007432 41 1 0.000007837 0.000003563 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256846 RMS 0.000066851 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:03:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 300 Point Number: 110 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.968169 -0.113863 -1.229124 2 6 1.915792 -0.352159 0.588196 3 6 2.996029 -0.786499 1.357108 4 6 0.702954 -0.095509 1.226415 5 6 2.864094 -0.960679 2.726795 6 6 0.565583 -0.278350 2.596209 7 6 1.647423 -0.709213 3.349203 8 8 -1.197189 -0.133026 -2.018956 9 14 -2.597763 0.634073 -1.663246 10 1 -0.333638 0.296774 -1.929767 11 6 1.933008 -1.873474 -1.864032 12 6 3.779228 0.079713 -1.619505 13 6 -2.799343 1.059495 0.135317 14 6 -3.343159 0.147074 1.043964 15 6 -2.377419 2.301135 0.615988 16 6 -3.461900 0.466879 2.389284 17 6 -2.485560 2.623426 1.962525 18 6 -3.030731 1.705231 2.849463 19 1 -3.687858 -0.817930 0.690433 20 1 -1.961528 3.032755 -0.069752 21 1 -3.892719 -0.247233 3.079953 22 1 -2.152033 3.590146 2.317984 23 1 -3.123855 1.955847 3.898914 24 1 3.852408 0.761267 -2.468854 25 1 4.312691 0.545828 -0.791091 26 6 3.180948 -2.018541 -2.737707 27 6 4.314036 -1.303285 -2.005238 28 1 1.547126 -0.846040 4.418427 29 1 3.951473 -0.991024 0.889334 30 1 -0.147641 0.252150 0.650593 31 1 3.412917 -3.067018 -2.931142 32 1 3.014145 -1.537208 -3.705486 33 1 4.572819 -1.872013 -1.108526 34 1 1.970642 -2.561565 -1.017867 35 1 1.008173 -2.058872 -2.408757 36 1 3.712598 -1.294877 3.310591 37 1 -0.387009 -0.073795 3.068769 38 1 5.215538 -1.228284 -2.615667 39 8 -3.790463 -0.425012 -2.033488 40 1 -3.628659 -1.030818 -2.760353 41 1 -2.688478 1.883643 -2.448836 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.78522 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. Point Number111 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:03:57 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.965736 -0.115979 -1.228274 2 6 0 1.914937 -0.352984 0.589240 3 6 0 2.996518 -0.784758 1.357717 4 6 0 0.702036 -0.098195 1.228086 5 6 0 2.865832 -0.958326 2.727592 6 6 0 0.565947 -0.280426 2.598099 7 6 0 1.649092 -0.708769 3.350639 8 8 0 -1.200419 -0.135485 -2.021079 9 14 0 -2.598842 0.635233 -1.664785 10 1 0 -0.335763 0.291819 -1.930202 11 6 0 1.935023 -1.876156 -1.861810 12 6 0 3.776070 0.082218 -1.619743 13 6 0 -2.798895 1.059780 0.134152 14 6 0 -3.341066 0.146590 1.043032 15 6 0 -2.376855 2.301313 0.614942 16 6 0 -3.458025 0.465553 2.388695 17 6 0 -2.483262 2.622792 1.961823 18 6 0 -3.026725 1.703836 2.848991 19 1 0 -3.685853 -0.818386 0.689479 20 1 0 -1.962224 3.033470 -0.070977 21 1 0 -3.887529 -0.249154 3.079568 22 1 0 -2.149663 3.589454 2.317372 23 1 0 -3.118444 1.953782 3.898727 24 1 0 3.846971 0.763324 -2.469642 25 1 0 4.308641 0.550422 -0.791930 26 6 0 3.182956 -2.018609 -2.735939 27 6 0 4.314450 -1.299625 -2.004654 28 1 0 1.549752 -0.845115 4.420015 29 1 0 3.952042 -0.987755 0.889447 30 1 0 -0.149608 0.247563 0.652646 31 1 0 3.417673 -3.066634 -2.928526 32 1 0 3.014373 -1.538627 -3.704077 33 1 0 4.575285 -1.866921 -1.107637 34 1 0 1.974848 -2.563488 -1.015129 35 1 0 1.010481 -2.064486 -2.406033 36 1 0 3.715361 -1.290528 3.311035 37 1 0 -0.386709 -0.077342 3.071168 38 1 0 5.215414 -1.222633 -2.615631 39 8 0 -3.794524 -0.420157 -2.036008 40 1 0 -3.634238 -1.025988 -2.763190 41 1 0 -2.686242 1.885799 -2.449174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833606 0.000000 3 C 2.863063 1.395280 0.000000 4 C 2.762420 1.394336 2.398504 0.000000 5 C 4.143501 2.417269 1.386997 2.769541 0.000000 6 C 4.077694 2.420858 2.774991 1.388763 2.401206 7 C 4.627971 2.796888 2.406880 2.403112 1.389577 8 O 3.263964 4.070198 5.426979 3.765342 6.305659 9 Si 4.646530 5.141148 6.516130 4.449991 7.189929 10 H 2.440472 3.439333 4.803492 3.347227 5.788620 11 C 1.870972 2.885845 3.561359 3.772117 4.771942 12 C 1.862750 2.921100 3.197596 4.194326 4.561862 13 C 5.093164 4.941985 6.203728 3.846312 6.548879 14 C 5.778401 5.299157 6.413377 4.054730 6.525654 15 C 5.300835 5.046329 6.240889 3.951349 6.524899 16 C 6.545062 5.725099 6.654872 4.355563 6.491029 17 C 6.121370 5.484832 6.481075 4.253030 6.482562 18 C 6.697797 5.810078 6.685541 4.447281 6.467154 19 H 6.009294 5.620986 6.715784 4.479100 6.862803 20 H 5.165969 5.190023 6.419436 4.311981 6.861236 21 H 7.268835 6.315151 7.116302 4.951250 6.799611 22 H 6.575588 5.920324 6.821866 4.787221 6.782755 23 H 7.511254 6.450488 7.165828 5.093034 6.757476 24 H 2.419341 3.786246 4.215271 4.930115 5.562190 25 H 2.474609 2.907507 2.850502 4.184349 4.092073 26 C 2.715636 3.929248 4.279622 5.055339 5.574490 27 C 2.742306 3.658152 3.647954 4.994355 4.960759 28 H 5.710329 3.879484 3.387395 3.385989 2.146900 29 H 3.031526 2.154729 1.083287 3.386523 2.135298 30 H 2.853893 2.151052 3.385399 1.084425 3.853888 31 H 3.702072 4.690072 4.874034 5.784785 6.061448 32 H 3.041901 4.587709 5.117655 5.634535 6.459503 33 H 3.144853 3.499835 3.121146 4.856548 4.296133 34 H 2.456789 2.732016 3.136572 3.567875 4.168735 35 H 2.469071 3.566362 4.443857 4.143460 5.569562 36 H 5.004606 3.395391 2.141958 3.852331 1.082803 37 H 4.901091 3.396103 3.857794 2.140735 3.387211 38 H 3.702681 4.681948 4.571950 6.033996 5.842981 39 O 5.824565 6.284455 7.600563 5.565700 8.206208 40 H 5.877397 6.518056 7.810698 5.966101 8.509064 41 H 5.209473 5.951046 7.342891 5.379489 8.106385 6 7 8 9 10 6 C 0.000000 7 C 1.386722 0.000000 8 O 4.947510 6.107677 0.000000 9 Si 5.387625 6.708634 1.636012 0.000000 10 H 4.652532 5.729582 0.968750 2.304323 0.000000 11 C 4.930671 5.349222 3.589750 5.186697 3.140265 12 C 5.312871 5.463918 4.997391 6.399013 4.128861 13 C 4.380565 5.766987 2.937482 1.859149 3.304291 14 C 4.226739 5.564024 3.748427 2.849902 4.230018 15 C 4.388436 5.723013 3.777644 2.832360 3.831694 16 C 4.097888 5.327946 4.990404 4.147010 5.332127 17 C 4.258074 5.486753 5.011715 4.137154 5.019268 18 C 4.111877 5.285412 5.516889 4.658237 5.663546 19 H 4.691484 5.962836 3.740435 2.972736 4.395268 20 H 4.949497 6.225224 3.798094 2.949077 3.690358 21 H 4.479536 5.562275 5.766288 4.995172 6.164859 22 H 4.735960 5.828627 5.796412 4.978631 5.675078 23 H 4.500894 5.488075 6.564141 5.741187 6.669471 24 H 6.126707 6.393231 5.146379 6.497131 4.243652 25 H 5.117653 5.081304 5.686038 6.962930 4.788845 26 C 6.190475 6.412087 4.824019 6.451313 4.285869 27 C 6.022904 6.011024 5.636424 7.186988 4.915559 28 H 2.146189 1.082601 7.039511 7.511795 6.721090 29 H 3.858167 3.382142 5.978745 7.216113 5.288952 30 H 2.139060 3.380689 2.898229 3.394042 2.589926 31 H 6.814608 6.936520 5.544535 7.176302 5.134602 32 H 6.877157 7.233372 4.750344 6.355514 4.209582 33 H 5.685441 5.457119 6.098443 7.618352 5.427262 34 H 4.500310 4.754580 4.121827 5.618942 3.785375 35 H 5.331212 5.948535 2.959276 4.567838 2.755170 36 H 3.383400 2.146970 7.343735 8.266589 6.810726 37 H 1.082861 2.149718 5.157177 5.275467 5.015234 38 H 7.048992 6.969870 6.534394 8.088162 5.794735 39 O 6.364603 7.663695 2.609721 1.637470 3.532864 40 H 6.851338 8.086601 2.695774 2.244591 3.648344 41 H 6.383120 7.691861 2.544901 1.478790 2.887014 11 12 13 14 15 11 C 0.000000 12 C 2.698755 0.000000 13 C 5.917226 6.874732 0.000000 14 C 6.353481 7.599219 1.397830 0.000000 15 C 6.494448 6.912068 1.396669 2.399124 0.000000 16 C 7.255024 8.279291 2.422916 1.387885 2.772209 17 C 7.374412 7.646004 2.425493 2.776973 1.388798 18 C 7.721848 8.299232 2.799476 2.405267 2.402141 19 H 6.262763 7.862817 2.150020 1.084000 3.384014 20 H 6.519206 6.636007 2.153497 3.387668 1.085568 21 H 7.808103 8.995782 3.402045 2.145394 3.855049 22 H 8.001445 7.931954 3.403999 3.859624 2.146903 23 H 8.566781 9.027213 3.882445 3.386812 3.384372 24 H 3.315398 1.091449 7.143890 8.024158 7.114498 25 H 3.559071 1.090009 7.185690 7.877067 7.052714 26 C 1.530271 2.451765 7.314126 7.844206 7.797540 27 C 2.452440 1.532156 7.793648 8.365814 8.037575 28 H 6.377524 6.503470 6.395935 6.025579 6.308474 29 H 3.525201 2.733467 7.094930 7.382395 7.137806 30 H 3.895942 4.538947 2.819087 3.216830 3.029842 31 H 2.180222 3.428794 8.065543 8.472227 8.657227 32 H 2.161682 2.748048 7.434904 8.109661 7.903443 33 H 2.745878 2.167981 8.030327 8.446787 8.286960 34 H 1.091275 3.257256 6.102257 6.311853 6.727611 35 H 1.089231 3.588186 5.543006 5.976694 6.297662 36 H 5.501898 5.118661 7.619190 7.549987 7.568707 37 H 5.741118 6.273661 3.967084 3.590502 3.956226 38 H 3.428746 2.183149 8.774956 9.406058 8.972032 39 O 5.914220 7.598655 2.809107 3.163433 4.055086 40 H 5.705431 7.579463 3.666444 3.993522 4.905479 41 H 5.987770 6.760350 2.714510 3.955899 3.107600 16 17 18 19 20 16 C 0.000000 17 C 2.405424 0.000000 18 C 1.389689 1.388128 0.000000 19 H 2.141901 3.860931 3.385194 0.000000 20 H 3.857668 2.138320 3.380429 4.287888 0.000000 21 H 1.082860 3.386649 2.146699 2.465202 4.940481 22 H 3.387574 1.082654 2.146489 4.943578 2.459362 23 H 2.147169 2.145373 1.082973 4.278567 4.273303 24 H 8.778102 7.947789 8.741860 8.320173 6.682358 25 H 8.393133 7.616287 8.270083 8.245007 6.782997 26 C 8.748461 8.701586 9.143750 7.768819 7.687549 27 C 9.101029 8.793588 9.299005 8.455459 7.868384 28 H 5.560751 5.859547 5.468950 6.428777 6.895391 29 H 7.698633 7.456486 7.732249 7.642389 7.216039 30 H 3.742594 3.577932 3.901597 3.693593 3.401542 31 H 9.382132 9.544952 9.882679 8.282792 8.620913 32 H 9.112110 8.924339 9.484257 8.044570 7.672679 33 H 9.066358 8.910791 9.284168 8.519122 8.235747 34 H 7.090643 7.458853 7.626087 6.163976 6.907815 35 H 7.025529 7.297601 7.623290 5.761121 6.346544 36 H 7.442580 7.453682 7.391578 7.865966 7.897464 37 H 3.192725 3.594010 3.192436 4.135932 4.693876 38 H 10.154890 9.747307 10.313058 9.503668 8.724000 39 O 4.525009 5.192456 5.381827 2.756569 4.375638 40 H 5.366346 6.079810 6.270373 3.459290 5.150033 41 H 5.100757 4.476746 5.312211 4.261804 2.738096 21 22 23 24 25 21 H 0.000000 22 H 4.282060 0.000000 23 H 2.472942 2.472780 0.000000 24 H 9.572948 8.176927 9.512639 0.000000 25 H 9.099727 7.785446 8.895688 1.753049 0.000000 26 C 9.324315 9.242464 9.975285 2.872452 3.412661 27 C 9.706970 9.185192 10.034065 2.165759 2.212105 28 H 5.631696 6.145908 5.467872 7.438526 6.059981 29 H 8.173191 7.760195 8.228012 3.789565 2.306552 30 H 4.484276 4.235536 4.718284 5.097778 4.696223 31 H 9.869213 10.139930 10.702185 3.881166 4.294410 32 H 9.763034 9.445757 10.373571 2.741537 3.810492 33 H 9.579618 9.312768 9.942581 3.050195 2.452411 34 H 7.515993 8.122552 8.396030 4.085111 3.897800 35 H 7.574810 8.016490 8.540755 4.005775 4.507875 36 H 7.677368 7.694160 7.587609 6.136111 4.536012 37 H 3.505044 4.137827 3.503241 7.023627 6.112604 38 H 10.781768 10.086380 11.044440 2.416191 2.700342 39 O 5.119277 6.142839 6.427576 7.744748 8.255365 40 H 5.899614 7.022705 7.316160 7.697811 8.334282 41 H 6.047156 5.090218 6.362960 6.628970 7.311503 26 27 28 29 30 26 C 0.000000 27 C 1.527087 0.000000 28 H 7.433177 7.009030 0.000000 29 H 3.846762 2.933329 4.272734 0.000000 30 H 5.265361 5.420595 4.274909 4.290178 0.000000 31 H 1.091118 2.186336 7.900970 4.379977 6.044351 32 H 1.093661 2.152989 8.284138 4.720503 5.672943 33 H 2.147779 1.092931 6.383798 2.269297 5.467564 34 H 2.172005 2.837295 5.716144 3.165381 3.898307 35 H 2.197860 3.415015 6.955043 4.546682 4.005858 36 H 6.113873 5.349349 2.473477 2.451892 4.936673 37 H 7.087560 7.025584 2.481682 4.941004 2.451740 38 H 2.186078 1.091310 7.942287 3.733209 6.451866 39 O 7.192370 8.156587 8.391789 8.299985 4.578222 40 H 6.889134 7.989486 8.860300 8.419909 5.043066 41 H 7.055077 7.704168 8.519818 7.966839 4.328927 31 32 33 34 35 31 H 0.000000 32 H 1.760379 0.000000 33 H 2.468808 3.047248 0.000000 34 H 2.448670 3.059639 2.693702 0.000000 35 H 2.659299 2.444796 3.799038 1.764546 0.000000 36 H 6.494250 7.054412 4.538321 4.833787 6.371832 37 H 7.707496 7.720534 6.729516 5.334387 5.991711 38 H 2.594246 2.475711 1.760374 3.854966 4.293496 39 O 7.734094 7.098909 8.544513 6.238728 5.092034 40 H 7.343093 6.734396 8.416905 6.073012 4.772783 41 H 7.874906 6.767457 8.283260 6.601393 5.410395 36 37 38 39 40 36 H 0.000000 37 H 4.284429 0.000000 38 H 6.113930 8.064437 0.000000 39 O 9.259956 6.149306 9.064156 0.000000 40 H 9.538490 6.744339 8.853066 0.959957 0.000000 41 H 9.178756 6.294120 8.492716 2.591607 3.078279 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3781478 0.1867837 0.1387960 Leave Link 202 at Thu Mar 1 17:03:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.2193732830 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436779 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.2166296051 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.56% GePol: Cavity surface area = 392.088 Ang**2 GePol: Cavity volume = 493.043 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145919491 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.2020376560 Hartrees. Leave Link 301 at Thu Mar 1 17:03:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87841. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 17:04:00 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:04:00 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000113 0.000048 0.000044 Rot= 1.000000 0.000013 -0.000009 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18592856089 Leave Link 401 at Thu Mar 1 17:04:08 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 6.81D-15 for 3412 3132. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3362. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-14 for 1059 993. E= -1403.72315507854 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72315507854 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.72D-04 OVMax= 9.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72318213416 Delta-E= -0.000027055619 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72318213416 IErMin= 2 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.04D-04 DE=-2.71D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72318341602 Delta-E= -0.000001281857 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72318341602 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.422D+00 0.633D+00 Coeff: -0.553D-01 0.422D+00 0.633D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.59D-05 DE=-1.28D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.09D+00 8.11D-01 E= -1403.72318358670 Delta-E= -0.000000170682 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72318358670 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.892D-01 0.253D+00 0.834D+00 Coeff: 0.226D-02-0.892D-01 0.253D+00 0.834D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=2.12D-05 DE=-1.71D-07 OVMax= 3.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 9.43D-01 9.64D-01 E= -1403.72318362039 Delta-E= -0.000000033685 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72318362039 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.546D-01 0.812D-01 0.343D+00 0.628D+00 Coeff: 0.310D-02-0.546D-01 0.812D-01 0.343D+00 0.628D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=2.96D-06 DE=-3.37D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.09D+00 9.60D-01 9.91D-01 9.17D-01 E= -1403.72318362219 Delta-E= -0.000000001804 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72318362219 IErMin= 6 ErrMin= 7.06D-07 ErrMax= 7.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.106D-01-0.214D-02 0.214D-01 0.265D+00 0.726D+00 Coeff: 0.104D-02-0.106D-01-0.214D-02 0.214D-01 0.265D+00 0.726D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=1.99D-06 DE=-1.80D-09 OVMax= 4.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 9.66D-01 9.99D-01 9.89D-01 CP: 9.85D-01 E= -1403.72318362257 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72318362257 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04 0.382D-02-0.117D-01-0.401D-01 0.744D-02 0.277D+00 Coeff-Com: 0.763D+00 Coeff: -0.456D-04 0.382D-02-0.117D-01-0.401D-01 0.744D-02 0.277D+00 Coeff: 0.763D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=8.91D-07 DE=-3.80D-10 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 1.09D+00 9.66D-01 1.00D+00 1.03D+00 CP: 1.08D+00 8.87D-01 E= -1403.72318362260 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72318362260 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.257D-02-0.535D-02-0.205D-01-0.153D-01 0.767D-01 Coeff-Com: 0.343D+00 0.619D+00 Coeff: -0.956D-04 0.257D-02-0.535D-02-0.205D-01-0.153D-01 0.767D-01 Coeff: 0.343D+00 0.619D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=1.65D-07 DE=-2.68D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00970 SCF Done: E(RM062X) = -1403.72318362 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791257394D+03 PE=-6.847408663848D+03 EE= 2.271692185175D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.16 (included in total energy above) Leave Link 502 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 9382.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58065157D+02 Leave Link 801 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:17:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:17:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40766 LenP2D= 87841. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Thu Mar 1 17:17:36 2018, MaxMem= 3087007744 cpu: 235.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:17:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:21:24 2018, MaxMem= 3087007744 cpu: 2732.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.23716225D+00-3.25390790D-01 2.28611767D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000241766 -0.000217820 0.000086872 2 6 -0.000032644 -0.000032979 0.000043103 3 6 0.000016289 0.000067978 0.000022709 4 6 -0.000035353 -0.000104220 0.000065500 5 6 0.000066317 0.000091292 0.000031989 6 6 0.000016227 -0.000081128 0.000075527 7 6 0.000063055 0.000018393 0.000054241 8 8 -0.000162144 -0.000117470 -0.000109433 9 14 -0.000095604 0.000099658 -0.000144142 10 1 -0.000018107 -0.000021563 -0.000002204 11 6 0.000077654 -0.000104688 0.000087459 12 6 -0.000124625 0.000096005 -0.000009920 13 6 0.000017837 0.000009388 -0.000044434 14 6 0.000081899 -0.000018131 -0.000035656 15 6 0.000022761 0.000007299 -0.000039125 16 6 0.000150390 -0.000052357 -0.000024572 17 6 0.000089239 -0.000025917 -0.000027785 18 6 0.000155677 -0.000053589 -0.000018892 19 1 0.000006726 -0.000001611 -0.000002991 20 1 -0.000002453 0.000001896 -0.000003118 21 1 0.000017233 -0.000005803 -0.000002218 22 1 0.000007715 -0.000002301 -0.000002040 23 1 0.000017708 -0.000006894 -0.000001985 24 1 -0.000017986 0.000003830 -0.000000622 25 1 -0.000015207 0.000013654 -0.000004083 26 6 0.000078880 -0.000001965 0.000066719 27 6 0.000012795 0.000143356 0.000020559 28 1 0.000008256 0.000003272 0.000004445 29 1 0.000000338 0.000011041 0.000000599 30 1 -0.000003991 -0.000015834 0.000008791 31 1 0.000014707 0.000006325 0.000008578 32 1 0.000001342 -0.000006367 0.000006758 33 1 0.000006779 0.000019402 0.000000186 34 1 0.000013661 -0.000002691 0.000006544 35 1 0.000013782 -0.000018011 0.000011418 36 1 0.000006512 0.000015148 -0.000000054 37 1 0.000002310 -0.000011938 0.000007717 38 1 -0.000004050 0.000017877 0.000000826 39 8 -0.000202093 0.000256269 -0.000130267 40 1 -0.000017908 0.000017582 -0.000007397 41 1 0.000007842 0.000003612 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256269 RMS 0.000066956 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:21:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 300 Point Number: 111 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.965736 -0.115979 -1.228274 2 6 1.914937 -0.352984 0.589240 3 6 2.996518 -0.784758 1.357717 4 6 0.702036 -0.098195 1.228086 5 6 2.865832 -0.958326 2.727592 6 6 0.565947 -0.280426 2.598099 7 6 1.649092 -0.708769 3.350639 8 8 -1.200419 -0.135485 -2.021079 9 14 -2.598842 0.635233 -1.664785 10 1 -0.335763 0.291819 -1.930202 11 6 1.935023 -1.876156 -1.861810 12 6 3.776070 0.082218 -1.619743 13 6 -2.798895 1.059780 0.134152 14 6 -3.341066 0.146590 1.043032 15 6 -2.376855 2.301313 0.614942 16 6 -3.458025 0.465553 2.388695 17 6 -2.483262 2.622792 1.961823 18 6 -3.026725 1.703836 2.848991 19 1 -3.685853 -0.818386 0.689479 20 1 -1.962224 3.033470 -0.070977 21 1 -3.887529 -0.249154 3.079568 22 1 -2.149663 3.589454 2.317372 23 1 -3.118444 1.953782 3.898727 24 1 3.846971 0.763324 -2.469642 25 1 4.308641 0.550422 -0.791930 26 6 3.182956 -2.018609 -2.735939 27 6 4.314450 -1.299625 -2.004654 28 1 1.549752 -0.845115 4.420015 29 1 3.952042 -0.987755 0.889447 30 1 -0.149608 0.247563 0.652646 31 1 3.417673 -3.066634 -2.928526 32 1 3.014373 -1.538627 -3.704077 33 1 4.575285 -1.866921 -1.107637 34 1 1.974848 -2.563488 -1.015129 35 1 1.010481 -2.064486 -2.406033 36 1 3.715361 -1.290528 3.311035 37 1 -0.386709 -0.077342 3.071168 38 1 5.215414 -1.222633 -2.615631 39 8 -3.794524 -0.420157 -2.036008 40 1 -3.634238 -1.025988 -2.763190 41 1 -2.686242 1.885799 -2.449174 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 12.90167 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. Point Number112 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:21:25 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.963273 -0.118134 -1.227399 2 6 0 1.914056 -0.353823 0.590310 3 6 0 2.996974 -0.783044 1.358346 4 6 0 0.701106 -0.100862 1.229792 5 6 0 2.867543 -0.955979 2.728410 6 6 0 0.566303 -0.282467 2.600025 7 6 0 1.650745 -0.708302 3.352104 8 8 0 -1.203607 -0.137904 -2.023245 9 14 0 -2.599874 0.636393 -1.666327 10 1 0 -0.337849 0.286876 -1.930637 11 6 0 1.937053 -1.878867 -1.859549 12 6 0 3.772858 0.084731 -1.619989 13 6 0 -2.798397 1.060047 0.132987 14 6 0 -3.338947 0.146094 1.042088 15 6 0 -2.376249 2.301475 0.613907 16 6 0 -3.454163 0.464221 2.388086 17 6 0 -2.480959 2.622147 1.961124 18 6 0 -3.022745 1.702436 2.848506 19 1 0 -3.683811 -0.818856 0.688508 20 1 0 -1.962859 3.034166 -0.072180 21 1 0 -3.882373 -0.251078 3.079150 22 1 0 -2.147294 3.588752 2.316769 23 1 0 -3.113090 1.951717 3.898520 24 1 0 3.841447 0.765433 -2.470400 25 1 0 4.304547 0.554982 -0.792767 26 6 0 3.184908 -2.018623 -2.734235 27 6 0 4.314820 -1.295918 -2.004172 28 1 0 1.552369 -0.844154 4.421633 29 1 0 3.952567 -0.984540 0.889570 30 1 0 -0.151578 0.243010 0.654740 31 1 0 3.422393 -3.066170 -2.926046 32 1 0 3.014464 -1.539951 -3.702692 33 1 0 4.577768 -1.861806 -1.106890 34 1 0 1.979192 -2.565429 -1.012355 35 1 0 1.012780 -2.070194 -2.403189 36 1 0 3.718090 -1.286194 3.311495 37 1 0 -0.386405 -0.080835 3.073607 38 1 0 5.215205 -1.216887 -2.615745 39 8 0 -3.798510 -0.415313 -2.038521 40 1 0 -3.639729 -1.021163 -2.766020 41 1 0 -2.683997 1.887952 -2.449499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833585 0.000000 3 C 2.862991 1.395286 0.000000 4 C 2.762454 1.394336 2.398522 0.000000 5 C 4.143442 2.417272 1.386987 2.769572 0.000000 6 C 4.077707 2.420844 2.774978 1.388772 2.401209 7 C 4.627939 2.796873 2.406863 2.403124 1.389581 8 O 3.265409 4.073955 5.431045 3.769822 6.310447 9 Si 4.645888 5.142810 6.518294 4.452811 7.193192 10 H 2.440029 3.440457 4.804496 3.349341 5.790160 11 C 1.870957 2.885844 3.560774 3.772651 4.771468 12 C 1.862762 2.921112 3.197735 4.194206 4.561935 13 C 5.090409 4.941193 6.203613 3.846715 6.550073 14 C 5.773553 5.296041 6.411490 4.051944 6.525240 15 C 5.298714 5.045580 6.240190 3.952298 6.525296 16 C 6.539073 5.720050 6.650804 4.350543 6.488201 17 C 6.117762 5.481942 6.478149 4.251490 6.480601 18 C 6.692373 5.805140 6.680958 4.442881 6.463520 19 H 6.004271 5.618008 6.714377 4.476160 6.862962 20 H 5.165853 5.191130 6.420081 4.315118 6.862750 21 H 7.261929 6.309000 7.111228 4.944793 6.795681 22 H 6.572586 5.917696 6.818700 4.786246 6.780311 23 H 7.505251 6.444530 7.159908 5.087562 6.752172 24 H 2.419355 3.786226 4.215473 4.929871 5.562317 25 H 2.474582 2.907452 2.850851 4.183977 4.092270 26 C 2.715659 3.929277 4.279158 5.055748 5.574085 27 C 2.742321 3.658217 3.647779 4.994558 4.960595 28 H 5.710298 3.879470 3.387380 3.385998 2.146903 29 H 3.031420 2.154736 1.083287 3.386537 2.135281 30 H 2.854026 2.151093 3.385443 1.084437 3.853929 31 H 3.702073 4.690060 4.873362 5.785278 6.060828 32 H 3.041980 4.587773 5.117355 5.634892 6.459232 33 H 3.144916 3.499980 3.120901 4.856903 4.295918 34 H 2.456776 2.732028 3.135761 3.568587 4.168071 35 H 2.469100 3.566408 4.443302 4.144148 5.569105 36 H 5.004528 3.395395 2.141952 3.852361 1.082802 37 H 4.901125 3.396087 3.857781 2.140732 3.387214 38 H 3.702678 4.682014 4.571889 6.034133 5.842909 39 O 5.826180 6.288715 7.606085 5.570215 8.212930 40 H 5.880174 6.523405 7.817475 5.971291 8.516901 41 H 5.207209 5.950469 7.342162 5.380659 8.106681 6 7 8 9 10 6 C 0.000000 7 C 1.386713 0.000000 8 O 4.952585 6.112860 0.000000 9 Si 5.391729 6.712721 1.635997 0.000000 10 H 4.654948 5.731688 0.968789 2.304078 0.000000 11 C 4.931049 5.349162 3.594648 5.191105 3.141763 12 C 5.312753 5.463879 4.997739 6.396733 4.127382 13 C 4.382901 5.769284 2.937308 1.859147 3.303125 14 C 4.226323 5.564458 3.746544 2.849936 4.226523 15 C 4.390904 5.724785 3.778919 2.832308 3.832543 16 C 4.094705 5.325808 4.988727 4.147014 5.328624 17 C 4.258026 5.486136 5.012455 4.137120 5.019185 18 C 4.108875 5.282687 5.516346 4.658217 5.661509 19 H 4.690957 5.963594 3.737474 2.972864 4.390675 20 H 4.953523 6.228156 3.800677 2.948967 3.693524 21 H 4.474513 5.558683 5.763942 4.995195 6.160440 22 H 4.736051 5.827666 5.797778 4.978585 5.675997 23 H 4.496177 5.483466 6.563531 5.741167 6.667289 24 H 6.126489 6.393170 5.144758 6.492595 4.241094 25 H 5.117306 5.081192 5.686294 6.959940 4.787324 26 C 6.190772 6.412030 4.827181 6.453932 4.286130 27 C 6.023047 6.011014 5.638653 7.187556 4.915076 28 H 2.146177 1.082602 7.044903 7.516409 6.723354 29 H 3.858153 3.382125 5.982259 7.217653 5.289399 30 H 2.139067 3.380700 2.902321 3.396507 2.592450 31 H 6.814962 6.936385 5.548844 7.180777 5.135482 32 H 6.877427 7.233362 4.751674 6.356418 4.208976 33 H 5.685717 5.457166 6.102118 7.620532 5.427585 34 H 4.500828 4.754503 4.128558 5.625583 3.787818 35 H 5.331741 5.948542 2.964873 4.573821 2.757405 36 H 3.383403 2.146980 7.348546 8.269929 6.812132 37 H 1.082862 2.149711 5.162264 5.280230 5.017970 38 H 7.049091 6.969882 6.535779 8.087737 5.793711 39 O 6.370663 7.670663 2.609734 1.637481 3.532829 40 H 6.857901 8.094347 2.695654 2.244575 3.648458 41 H 6.385363 7.693447 2.545062 1.478795 2.887399 11 12 13 14 15 11 C 0.000000 12 C 2.698757 0.000000 13 C 5.918776 6.870631 0.000000 14 C 6.352648 7.593957 1.397844 0.000000 15 C 6.495985 6.907660 1.396651 2.399123 0.000000 16 C 7.252426 8.272757 2.422913 1.387873 2.772203 17 C 7.373975 7.640228 2.425491 2.776979 1.388809 18 C 7.719528 8.292445 2.799471 2.405272 2.402132 19 H 6.261816 7.857961 2.150079 1.084010 3.384043 20 H 6.522415 6.632747 2.153454 3.387650 1.085561 21 H 7.804241 8.988729 3.402048 2.145386 3.855044 22 H 8.001149 7.926187 3.403996 3.859630 2.146915 23 H 8.563451 9.019749 3.882441 3.386812 3.384369 24 H 3.315445 1.091447 7.138063 8.017431 7.108594 25 H 3.559027 1.090011 7.180803 7.871269 7.047128 26 C 1.530278 2.451801 7.314309 7.842658 7.797420 27 C 2.452453 1.532159 7.792040 8.362969 8.035296 28 H 6.377450 6.503430 6.399034 6.027179 6.310927 29 H 3.524170 2.733774 7.094242 7.380228 7.136372 30 H 3.896972 4.538794 2.818764 3.212281 3.031189 31 H 2.180215 3.428817 8.067315 8.472333 8.658355 32 H 2.161679 2.748164 7.433827 8.106880 7.902491 33 H 2.745936 2.167984 8.030089 8.445361 8.285674 34 H 1.091275 3.257270 6.105837 6.313136 6.730628 35 H 1.089234 3.588194 5.545779 5.976570 6.300783 36 H 5.501187 5.118786 7.620522 7.550061 7.568971 37 H 5.741725 6.273494 3.970712 3.591109 3.960430 38 H 3.428751 2.183141 8.772558 9.402710 8.968818 39 O 5.922052 7.599397 2.809335 3.164890 4.054520 40 H 5.714704 7.581744 3.666541 3.994326 4.905120 41 H 5.990915 6.755048 2.714360 3.956540 3.106471 16 17 18 19 20 16 C 0.000000 17 C 2.405425 0.000000 18 C 1.389706 1.388110 0.000000 19 H 2.141866 3.860946 3.385190 0.000000 20 H 3.857656 2.138344 3.380425 4.287902 0.000000 21 H 1.082861 3.386646 2.146712 2.465150 4.940470 22 H 3.387578 1.082654 2.146473 4.943594 2.459403 23 H 2.147181 2.145360 1.082974 4.278548 4.273311 24 H 8.770492 7.940945 8.734178 8.313734 6.677468 25 H 8.385920 7.609217 8.262248 8.239871 6.778347 26 C 8.745282 8.699724 9.140472 7.767491 7.688740 27 C 9.096545 8.789620 9.294002 8.453178 7.867114 28 H 5.559903 5.859785 5.467314 6.430742 6.898735 29 H 7.694421 7.452964 7.727370 7.640821 7.215762 30 H 3.736374 3.576723 3.896939 3.688546 3.405834 31 H 9.380335 9.544157 9.880529 8.283330 8.623200 32 H 9.108096 8.921970 9.480462 8.041736 7.673129 33 H 9.062956 8.907534 9.279912 8.518503 8.235348 34 H 7.089649 7.459589 7.624978 6.165473 6.912247 35 H 7.023756 7.298733 7.622237 5.760417 6.351576 36 H 7.440285 7.451633 7.388174 7.866804 7.898604 37 H 3.190323 3.595954 3.190770 4.135971 4.699405 38 H 10.149995 9.742528 10.307488 9.501000 8.721570 39 O 4.526257 5.192232 5.382351 2.759111 4.374359 40 H 5.367086 6.079667 6.270691 3.460728 5.149210 41 H 5.101215 4.475921 5.312064 4.263042 2.735963 21 22 23 24 25 21 H 0.000000 22 H 4.282057 0.000000 23 H 2.472948 2.472767 0.000000 24 H 9.564946 8.170259 9.504525 0.000000 25 H 9.092147 7.778125 8.887091 1.753055 0.000000 26 C 9.320200 9.240545 9.971049 2.872563 3.412672 27 C 9.701847 9.180929 10.028099 2.165783 2.212111 28 H 5.629425 6.145617 5.464161 7.438465 6.059871 29 H 8.168141 7.756301 8.221855 3.790006 2.307439 30 H 4.476686 4.235471 4.712997 5.097418 4.695706 31 H 9.866445 10.138861 10.698898 3.881288 4.294393 32 H 9.758122 9.443583 10.369045 2.741759 3.810606 33 H 9.575561 9.308946 9.937121 3.050198 2.452383 34 H 7.513627 8.123109 8.393607 4.085159 3.897750 35 H 7.571509 8.017964 8.538742 4.005827 4.507853 36 H 7.674144 7.691378 7.582459 6.136342 4.536389 37 H 3.500115 4.139975 3.499508 7.023312 6.112131 38 H 10.776389 10.081183 11.037944 2.416181 2.700383 39 O 5.120992 6.142280 6.428148 7.742714 8.255478 40 H 5.900671 7.022352 7.316520 7.697228 8.336035 41 H 6.047935 5.089016 6.362825 6.621322 7.304884 26 27 28 29 30 26 C 0.000000 27 C 1.527088 0.000000 28 H 7.433103 7.009009 0.000000 29 H 3.845854 2.932904 4.272720 0.000000 30 H 5.266144 5.420962 4.274908 4.290225 0.000000 31 H 1.091121 2.186337 7.900806 4.378720 6.045326 32 H 1.093658 2.153010 8.284113 4.719893 5.673622 33 H 2.147767 1.092926 6.383825 2.268551 5.468117 34 H 2.172008 2.837344 5.716047 3.163975 3.899579 35 H 2.197816 3.414995 6.955037 4.545686 4.007190 36 H 6.113231 5.349065 2.473490 2.451876 4.936713 37 H 7.088041 7.025795 2.481668 4.940990 2.451721 38 H 2.186075 1.091311 7.942292 3.733025 6.452111 39 O 7.198802 8.161053 8.399369 8.305235 4.581174 40 H 6.897218 7.995672 8.868572 8.426603 5.046477 41 H 7.055951 7.701869 8.521952 7.965210 4.330737 31 32 33 34 35 31 H 0.000000 32 H 1.760378 0.000000 33 H 2.468747 3.047245 0.000000 34 H 2.448629 3.059625 2.693811 0.000000 35 H 2.659245 2.444710 3.799074 1.764549 0.000000 36 H 6.493279 7.053957 4.537896 4.832793 6.371105 37 H 7.708113 7.720956 6.729890 5.335199 5.992542 38 H 2.594284 2.475699 1.760367 3.855023 4.293447 39 O 7.743138 7.102879 8.551159 6.249629 5.100992 40 H 7.353994 6.739791 8.425358 6.085423 4.783090 41 H 7.877716 6.767087 8.282301 6.606309 5.416200 36 37 38 39 40 36 H 0.000000 37 H 4.284432 0.000000 38 H 6.113782 8.064576 0.000000 39 O 9.267167 6.155338 9.067677 0.000000 40 H 9.546933 6.750524 8.858372 0.959959 0.000000 41 H 9.178833 6.297599 8.489114 2.591539 3.078402 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3778630 0.1868718 0.1388000 Leave Link 202 at Thu Mar 1 17:21:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.1849321626 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436348 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.1821885278 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 392.113 Ang**2 GePol: Cavity volume = 493.080 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145948571 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.1675936707 Hartrees. Leave Link 301 at Thu Mar 1 17:21:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40764 LenP2D= 87839. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 17:21:28 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:21:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000112 0.000049 0.000043 Rot= 1.000000 0.000011 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18595073883 Leave Link 401 at Thu Mar 1 17:21:36 2018, MaxMem= 3087007744 cpu: 88.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1820 1327. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-14 for 1056 994. E= -1403.72317842854 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72317842854 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.71D-04 OVMax= 9.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72320544384 Delta-E= -0.000027015304 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72320544384 IErMin= 2 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.03D-04 DE=-2.70D-05 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72320671837 Delta-E= -0.000001274531 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72320671837 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.424D+00 0.632D+00 Coeff: -0.555D-01 0.424D+00 0.632D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.48D-05 DE=-1.27D-06 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.09D+00 8.09D-01 E= -1403.72320689043 Delta-E= -0.000000172062 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72320689043 IErMin= 4 ErrMin= 6.41D-06 ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.887D-01 0.250D+00 0.836D+00 Coeff: 0.223D-02-0.887D-01 0.250D+00 0.836D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.07D-05 DE=-1.72D-07 OVMax= 3.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 9.41D-01 9.67D-01 E= -1403.72320692396 Delta-E= -0.000000033526 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72320692396 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.547D-01 0.808D-01 0.345D+00 0.626D+00 Coeff: 0.310D-02-0.547D-01 0.808D-01 0.345D+00 0.626D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=2.97D-06 DE=-3.35D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.09D+00 9.58D-01 9.94D-01 9.17D-01 E= -1403.72320692585 Delta-E= -0.000000001892 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72320692585 IErMin= 6 ErrMin= 6.97D-07 ErrMax= 6.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.107D-01-0.202D-02 0.218D-01 0.263D+00 0.727D+00 Coeff: 0.104D-02-0.107D-01-0.202D-02 0.218D-01 0.263D+00 0.727D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.01D-06 DE=-1.89D-09 OVMax= 4.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 9.64D-01 1.00D+00 9.88D-01 CP: 9.87D-01 E= -1403.72320692603 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72320692603 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.381D-02-0.116D-01-0.402D-01 0.683D-02 0.277D+00 Coeff-Com: 0.764D+00 Coeff: -0.459D-04 0.381D-02-0.116D-01-0.402D-01 0.683D-02 0.277D+00 Coeff: 0.764D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.00D-07 DE=-1.81D-10 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.09D+00 9.64D-01 1.01D+00 1.03D+00 CP: 1.08D+00 8.87D-01 E= -1403.72320692607 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72320692607 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-04 0.258D-02-0.532D-02-0.206D-01-0.156D-01 0.767D-01 Coeff-Com: 0.344D+00 0.618D+00 Coeff: -0.959D-04 0.258D-02-0.532D-02-0.206D-01-0.156D-01 0.767D-01 Coeff: 0.344D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=1.67D-07 DE=-4.09D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00969 SCF Done: E(RM062X) = -1403.72320693 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791165590D+03 PE=-6.847338838986D+03 EE= 2.271656872799D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.16 (included in total energy above) Leave Link 502 at Thu Mar 1 17:34:42 2018, MaxMem= 3087007744 cpu: 9357.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:34:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58046257D+02 Leave Link 801 at Thu Mar 1 17:34:43 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:34:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:34:44 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:34:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:34:45 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40764 LenP2D= 87839. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Thu Mar 1 17:35:05 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:35:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:38:53 2018, MaxMem= 3087007744 cpu: 2735.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.24160636D+00-3.25609764D-01 2.30638952D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000244999 -0.000222211 0.000089583 2 6 -0.000033680 -0.000033555 0.000044033 3 6 0.000015140 0.000066970 0.000023556 4 6 -0.000035847 -0.000103551 0.000067149 5 6 0.000065490 0.000091045 0.000032668 6 6 0.000015990 -0.000079856 0.000076914 7 6 0.000062715 0.000019295 0.000055578 8 8 -0.000160002 -0.000115426 -0.000111833 9 14 -0.000091708 0.000099985 -0.000144547 10 1 -0.000018323 -0.000021684 -0.000002253 11 6 0.000078313 -0.000106225 0.000089249 12 6 -0.000127013 0.000096385 -0.000010351 13 6 0.000019747 0.000008811 -0.000044539 14 6 0.000082828 -0.000018767 -0.000036106 15 6 0.000024324 0.000006642 -0.000038842 16 6 0.000150212 -0.000052666 -0.000025340 17 6 0.000089629 -0.000026338 -0.000027708 18 6 0.000154889 -0.000053930 -0.000019378 19 1 0.000006869 -0.000001632 -0.000003043 20 1 -0.000002244 0.000001869 -0.000003101 21 1 0.000017119 -0.000005841 -0.000002274 22 1 0.000007722 -0.000002339 -0.000002019 23 1 0.000017547 -0.000006893 -0.000001986 24 1 -0.000018305 0.000003964 -0.000000498 25 1 -0.000015272 0.000013653 -0.000003895 26 6 0.000076844 0.000000061 0.000064365 27 6 0.000011185 0.000145420 0.000016752 28 1 0.000008249 0.000003390 0.000004516 29 1 0.000000286 0.000010833 0.000000583 30 1 -0.000004069 -0.000015604 0.000008749 31 1 0.000014606 0.000006610 0.000008101 32 1 0.000000896 -0.000006169 0.000006811 33 1 0.000006869 0.000019618 -0.000000381 34 1 0.000014140 -0.000002418 0.000006352 35 1 0.000014126 -0.000018290 0.000012008 36 1 0.000006511 0.000015060 0.000000026 37 1 0.000002350 -0.000011746 0.000007877 38 1 -0.000004539 0.000018167 0.000000455 39 8 -0.000198786 0.000256131 -0.000130190 40 1 -0.000017654 0.000017556 -0.000007428 41 1 0.000007845 0.000003674 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256131 RMS 0.000067143 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:38:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 300 Point Number: 112 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.963273 -0.118134 -1.227399 2 6 1.914056 -0.353823 0.590310 3 6 2.996974 -0.783044 1.358346 4 6 0.701106 -0.100862 1.229792 5 6 2.867543 -0.955979 2.728410 6 6 0.566303 -0.282467 2.600025 7 6 1.650745 -0.708302 3.352104 8 8 -1.203607 -0.137904 -2.023245 9 14 -2.599874 0.636393 -1.666327 10 1 -0.337849 0.286876 -1.930637 11 6 1.937053 -1.878867 -1.859549 12 6 3.772858 0.084731 -1.619989 13 6 -2.798397 1.060047 0.132987 14 6 -3.338947 0.146094 1.042088 15 6 -2.376249 2.301475 0.613907 16 6 -3.454163 0.464221 2.388086 17 6 -2.480959 2.622147 1.961124 18 6 -3.022745 1.702436 2.848506 19 1 -3.683811 -0.818856 0.688508 20 1 -1.962859 3.034166 -0.072180 21 1 -3.882373 -0.251078 3.079150 22 1 -2.147294 3.588752 2.316769 23 1 -3.113090 1.951717 3.898520 24 1 3.841447 0.765433 -2.470400 25 1 4.304547 0.554982 -0.792767 26 6 3.184908 -2.018623 -2.734235 27 6 4.314820 -1.295918 -2.004172 28 1 1.552369 -0.844154 4.421633 29 1 3.952567 -0.984540 0.889570 30 1 -0.151578 0.243010 0.654740 31 1 3.422393 -3.066170 -2.926046 32 1 3.014464 -1.539951 -3.702692 33 1 4.577768 -1.861806 -1.106890 34 1 1.979192 -2.565429 -1.012355 35 1 1.012780 -2.070194 -2.403189 36 1 3.718090 -1.286194 3.311495 37 1 -0.386405 -0.080835 3.073607 38 1 5.215205 -1.216887 -2.615745 39 8 -3.798510 -0.415313 -2.038521 40 1 -3.639729 -1.021163 -2.766020 41 1 -2.683997 1.887952 -2.449499 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.01812 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. Point Number113 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:38:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.960782 -0.120328 -1.226498 2 6 0 1.913153 -0.354674 0.591404 3 6 0 2.997398 -0.781363 1.358990 4 6 0 0.700171 -0.103503 1.231533 5 6 0 2.869228 -0.953647 2.729245 6 6 0 0.566658 -0.284469 2.601985 7 6 0 1.652389 -0.707814 3.353595 8 8 0 -1.206758 -0.140282 -2.025453 9 14 0 -2.600863 0.637556 -1.667872 10 1 0 -0.339901 0.281948 -1.931073 11 6 0 1.939100 -1.881606 -1.857249 12 6 0 3.769597 0.087251 -1.620242 13 6 0 -2.797856 1.060298 0.131825 14 6 0 -3.336807 0.145585 1.041133 15 6 0 -2.375607 2.301619 0.612880 16 6 0 -3.450315 0.462884 2.387459 17 6 0 -2.478651 2.621492 1.960428 18 6 0 -3.018791 1.701032 2.848010 19 1 0 -3.681741 -0.819339 0.687523 20 1 0 -1.963439 3.034842 -0.073363 21 1 0 -3.877251 -0.253003 3.078704 22 1 0 -2.144928 3.588038 2.316175 23 1 0 -3.107792 1.949654 3.898296 24 1 0 3.835843 0.767590 -2.471126 25 1 0 4.300412 0.559505 -0.793598 26 6 0 3.186809 -2.018586 -2.732591 27 6 0 4.315151 -1.292164 -2.003788 28 1 0 1.554980 -0.843160 4.423278 29 1 0 3.953046 -0.981389 0.889698 30 1 0 -0.153544 0.238504 0.656877 31 1 0 3.427081 -3.065630 -2.923694 32 1 0 3.014424 -1.541187 -3.701330 33 1 0 4.580270 -1.856667 -1.106278 34 1 0 1.983674 -2.567384 -1.009542 35 1 0 1.015073 -2.075995 -2.400225 36 1 0 3.720786 -1.281887 3.311967 37 1 0 -0.386092 -0.084262 3.076089 38 1 0 5.214914 -1.211050 -2.616004 39 8 0 -3.802427 -0.410481 -2.041029 40 1 0 -3.645141 -1.016342 -2.768845 41 1 0 -2.681749 1.890103 -2.449813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833563 0.000000 3 C 2.862916 1.395292 0.000000 4 C 2.762488 1.394337 2.398539 0.000000 5 C 4.143379 2.417274 1.386977 2.769602 0.000000 6 C 4.077721 2.420829 2.774965 1.388781 2.401213 7 C 4.627905 2.796857 2.406846 2.403135 1.389585 8 O 3.266809 4.077714 5.435105 3.774346 6.315250 9 Si 4.645192 5.144432 6.520410 4.455619 7.196420 10 H 2.439549 3.441574 4.805488 3.351477 5.791698 11 C 1.870940 2.885844 3.560158 3.773217 4.770971 12 C 1.862776 2.921140 3.197907 4.194089 4.562035 13 C 5.087588 4.940340 6.203435 3.847074 6.551214 14 C 5.768649 5.292881 6.409556 4.049135 6.524792 15 C 5.296547 5.044781 6.239442 3.953195 6.525646 16 C 6.533054 5.714980 6.646721 4.345514 6.485368 17 C 6.114135 5.479026 6.475203 4.249917 6.478619 18 C 6.686936 5.800195 6.676375 4.438471 6.459891 19 H 5.999180 5.614978 6.712913 4.473200 6.863080 20 H 5.165688 5.192176 6.420666 4.318192 6.864206 21 H 7.254998 6.302839 7.106150 4.938339 6.791761 22 H 6.569579 5.915051 6.815525 4.785239 6.777853 23 H 7.499252 6.438583 7.154011 5.082092 6.746896 24 H 2.419370 3.786199 4.215689 4.929596 5.562450 25 H 2.474559 2.907397 2.851212 4.183595 4.092473 26 C 2.715666 3.929344 4.278742 5.056202 5.573742 27 C 2.742340 3.658347 3.647694 4.994827 4.960532 28 H 5.710266 3.879454 3.387366 3.386005 2.146906 29 H 3.031307 2.154743 1.083287 3.386552 2.135267 30 H 2.854161 2.151135 3.385487 1.084448 3.853969 31 H 3.702068 4.690115 4.872771 5.785857 6.060313 32 H 3.042005 4.587829 5.117075 5.635231 6.458991 33 H 3.145003 3.500232 3.120787 4.857377 4.295852 34 H 2.456761 2.732049 3.134877 3.569385 4.167359 35 H 2.469136 3.566418 4.442678 4.144822 5.568574 36 H 5.004447 3.395398 2.141946 3.852390 1.082801 37 H 4.901160 3.396072 3.857768 2.140730 3.387217 38 H 3.702671 4.682144 4.571935 6.034327 5.842960 39 O 5.827712 6.292906 7.611524 5.574700 8.219582 40 H 5.882861 6.528683 7.824165 5.976457 8.524666 41 H 5.204943 5.949886 7.341418 5.381836 8.106966 6 7 8 9 10 6 C 0.000000 7 C 1.386705 0.000000 8 O 4.957719 6.118086 0.000000 9 Si 5.395831 6.716793 1.635978 0.000000 10 H 4.657392 5.733809 0.968828 2.303841 0.000000 11 C 4.931451 5.349102 3.599573 5.195508 3.143289 12 C 5.312644 5.463859 4.998008 6.394362 4.125833 13 C 4.385207 5.771542 2.937147 1.859146 3.301957 14 C 4.225902 5.564876 3.744700 2.849974 4.223038 15 C 4.393326 5.726513 3.780197 2.832257 3.833389 16 C 4.091532 5.323677 4.987098 4.147021 5.325142 17 C 4.257947 5.485498 5.013218 4.137088 5.019114 18 C 4.105872 5.279969 5.515844 4.658200 5.659495 19 H 4.690431 5.964337 3.734554 2.972999 4.386088 20 H 4.957490 6.231029 3.803239 2.948855 3.696672 21 H 4.469517 5.555118 5.761654 4.995222 6.156045 22 H 4.736106 5.826680 5.799161 4.978539 5.676924 23 H 4.491471 5.478883 6.562969 5.741150 6.665134 24 H 6.126243 6.393095 5.143023 6.487936 4.238436 25 H 5.116951 5.081076 5.686483 6.956870 4.785749 26 C 6.191127 6.412038 4.830269 6.456459 4.286324 27 C 6.023271 6.011100 5.640814 7.188039 4.914532 28 H 2.146165 1.082603 7.050346 7.521014 6.725640 29 H 3.858141 3.382109 5.985746 7.219132 5.289817 30 H 2.139073 3.380710 2.906482 3.398981 2.595016 31 H 6.815424 6.936368 5.553104 7.185178 5.136315 32 H 6.877694 7.233368 4.752839 6.357148 4.208221 33 H 5.686132 5.457364 6.105781 7.622677 5.427895 34 H 4.501418 4.754442 4.135427 5.632319 3.790371 35 H 5.332237 5.948491 2.970517 4.579814 2.759702 36 H 3.383407 2.146989 7.353367 8.273228 6.813533 37 H 1.082862 2.149704 5.167433 5.285016 5.020748 38 H 7.049272 6.970004 6.537061 8.087192 5.792594 39 O 6.376704 7.677590 2.609740 1.637493 3.532794 40 H 6.864452 8.102054 2.695519 2.244557 3.648565 41 H 6.387611 7.695029 2.545219 1.478800 2.887820 11 12 13 14 15 11 C 0.000000 12 C 2.698757 0.000000 13 C 5.920301 6.866440 0.000000 14 C 6.351796 7.588630 1.397859 0.000000 15 C 6.497508 6.903173 1.396634 2.399123 0.000000 16 C 7.249826 8.266190 2.422910 1.387861 2.772197 17 C 7.373539 7.634408 2.425491 2.776986 1.388820 18 C 7.717217 8.285636 2.799466 2.405276 2.402123 19 H 6.260840 7.853032 2.150137 1.084019 3.384071 20 H 6.525605 6.629391 2.153411 3.387632 1.085554 21 H 7.800379 8.981656 3.402051 2.145378 3.855038 22 H 8.000860 7.920385 3.403993 3.859637 2.146928 23 H 8.560138 9.012285 3.882437 3.386812 3.384366 24 H 3.315527 1.091446 7.132110 8.010603 7.102566 25 H 3.558957 1.090013 7.175835 7.865410 7.041475 26 C 1.530282 2.451838 7.314411 7.841058 7.797232 27 C 2.452455 1.532162 7.790365 8.360091 8.032961 28 H 6.377377 6.503409 6.402101 6.028773 6.313342 29 H 3.523079 2.734125 7.093485 7.378006 7.134888 30 H 3.898058 4.538632 2.818406 3.207718 3.032482 31 H 2.180208 3.428843 8.069035 8.472422 8.659441 32 H 2.161676 2.748276 7.432590 8.103968 7.901392 33 H 2.745971 2.167986 8.029840 8.443962 8.284387 34 H 1.091276 3.257232 6.109486 6.314506 6.733705 35 H 1.089236 3.588232 5.548517 5.976389 6.303889 36 H 5.500442 5.118945 7.621799 7.550099 7.569187 37 H 5.742367 6.273331 3.974332 3.591740 3.964593 38 H 3.428748 2.183132 8.770066 9.399311 8.965520 39 O 5.929849 7.600023 2.809564 3.166343 4.053953 40 H 5.723935 7.583900 3.666635 3.995132 4.904758 41 H 5.994095 6.749691 2.714205 3.957164 3.105343 16 17 18 19 20 16 C 0.000000 17 C 2.405426 0.000000 18 C 1.389723 1.388091 0.000000 19 H 2.141831 3.860962 3.385185 0.000000 20 H 3.857644 2.138366 3.380420 4.287916 0.000000 21 H 1.082861 3.386642 2.146725 2.465098 4.940459 22 H 3.387581 1.082654 2.146457 4.943610 2.459442 23 H 2.147192 2.145347 1.082975 4.278528 4.273319 24 H 8.762807 7.934007 8.726426 8.307194 6.672433 25 H 8.378677 7.602115 8.254400 8.234664 6.773614 26 C 8.742083 8.697827 9.137184 7.766102 7.689842 27 C 9.092068 8.785639 9.289018 8.450857 7.865762 28 H 5.559072 5.860002 5.465689 6.432704 6.902025 29 H 7.690187 7.449426 7.722492 7.639182 7.215427 30 H 3.730142 3.575472 3.892260 3.683496 3.410055 31 H 9.378557 9.543358 9.878405 8.283843 8.625419 32 H 9.103983 8.919489 9.476577 8.038763 7.673415 33 H 9.059625 8.904323 9.275739 8.517898 8.234919 34 H 7.088750 7.460396 7.623958 6.167059 6.916724 35 H 7.021931 7.299849 7.621152 5.759638 6.356608 36 H 7.437986 7.449567 7.384779 7.867596 7.899685 37 H 3.187953 3.597862 3.189106 4.136047 4.704878 38 H 10.145092 9.737713 10.301920 9.498273 8.719023 39 O 4.527500 5.192003 5.382868 2.761652 4.373081 40 H 5.367825 6.079520 6.271004 3.462171 5.148382 41 H 5.101651 4.475087 5.311898 4.264262 2.733845 21 22 23 24 25 21 H 0.000000 22 H 4.282055 0.000000 23 H 2.472953 2.472755 0.000000 24 H 9.556884 8.163503 9.496361 0.000000 25 H 9.084551 7.770785 8.878506 1.753061 0.000000 26 C 9.316081 9.238597 9.966824 2.872697 3.412676 27 C 9.696754 9.176659 10.022178 2.165809 2.212116 28 H 5.627193 6.145300 5.460481 7.438391 6.059758 29 H 8.163079 7.752405 8.215724 3.790487 2.308354 30 H 4.469096 4.235358 4.707697 5.097013 4.695172 31 H 9.863717 10.137791 10.695662 3.881428 4.294371 32 H 9.753126 9.441304 10.364449 2.742003 3.810718 33 H 9.571598 9.305175 9.931774 3.050198 2.452341 34 H 7.511362 8.123729 8.391278 4.085194 3.897608 35 H 7.568144 8.019433 8.536699 4.005963 4.507833 36 H 7.670932 7.688587 7.577343 6.136591 4.536777 37 H 3.495236 4.142072 3.495782 7.022960 6.111647 38 H 10.771027 10.075956 11.031482 2.416163 2.700434 39 O 5.122701 6.141716 6.428712 7.740543 8.255480 40 H 5.901728 7.021993 7.316874 7.696503 8.337668 41 H 6.048688 5.087809 6.362668 6.613584 7.298227 26 27 28 29 30 26 C 0.000000 27 C 1.527089 0.000000 28 H 7.433098 7.009089 0.000000 29 H 3.844980 2.932569 4.272707 0.000000 30 H 5.266963 5.421376 4.274906 4.290271 0.000000 31 H 1.091124 2.186339 7.900769 4.377518 6.046376 32 H 1.093655 2.153033 8.284110 4.719313 5.674265 33 H 2.147753 1.092921 6.384009 2.267915 5.468771 34 H 2.172005 2.837340 5.715966 3.162424 3.900982 35 H 2.197771 3.414977 6.954968 4.544606 4.008547 36 H 6.112653 5.348890 2.473502 2.451863 4.936752 37 H 7.088581 7.026084 2.481654 4.940978 2.451701 38 H 2.186074 1.091312 7.942415 3.732961 6.452387 39 O 7.205115 8.165404 8.406919 8.310383 4.584128 40 H 6.905168 8.001727 8.876817 8.433185 5.049897 41 H 7.056755 7.699505 8.524082 7.963561 4.332566 31 32 33 34 35 31 H 0.000000 32 H 1.760378 0.000000 33 H 2.468692 3.047244 0.000000 34 H 2.448602 3.059615 2.693843 0.000000 35 H 2.659169 2.444647 3.799083 1.764554 0.000000 36 H 6.492416 7.053546 4.537617 4.831718 6.370293 37 H 7.708841 7.721369 6.730406 5.336110 5.993353 38 H 2.594319 2.475697 1.760360 3.855032 4.293408 39 O 7.752077 7.106656 8.557735 6.260604 5.109918 40 H 7.364773 6.744983 8.433721 6.097904 4.793364 41 H 7.880461 6.766568 8.281322 6.611335 5.422074 36 37 38 39 40 36 H 0.000000 37 H 4.284436 0.000000 38 H 6.113777 8.064790 0.000000 39 O 9.274300 6.161384 9.071050 0.000000 40 H 9.555295 6.756732 8.863511 0.959960 0.000000 41 H 9.178893 6.301091 8.485403 2.591468 3.078527 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3775769 0.1869623 0.1388050 Leave Link 202 at Thu Mar 1 17:38:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.1532186655 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436039 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.1504750616 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 392.139 Ang**2 GePol: Cavity volume = 493.117 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0145979279 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.1358771337 Hartrees. Leave Link 301 at Thu Mar 1 17:38:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40762 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 17:38:57 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:38:57 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000111 0.000051 0.000042 Rot= 1.000000 0.000010 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18597305763 Leave Link 401 at Thu Mar 1 17:39:05 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 6.26D-15 for 2460 2171. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-14 for 1047 993. E= -1403.72320185104 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72320185104 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.68D-04 OVMax= 9.39D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72322881118 Delta-E= -0.000026960136 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72322881118 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.03D-04 DE=-2.70D-05 OVMax= 2.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72323007699 Delta-E= -0.000001265814 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72323007699 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.426D+00 0.630D+00 Coeff: -0.557D-01 0.426D+00 0.630D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.36D-05 DE=-1.27D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 1.00D+00 1.09D+00 8.07D-01 E= -1403.72323025076 Delta-E= -0.000000173766 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72323025076 IErMin= 4 ErrMin= 6.42D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.882D-01 0.248D+00 0.838D+00 Coeff: 0.220D-02-0.882D-01 0.248D+00 0.838D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.03D-05 DE=-1.74D-07 OVMax= 3.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.09D+00 9.39D-01 9.71D-01 E= -1403.72323028384 Delta-E= -0.000000033080 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72323028384 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.547D-01 0.805D-01 0.347D+00 0.624D+00 Coeff: 0.309D-02-0.547D-01 0.805D-01 0.347D+00 0.624D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=3.00D-06 DE=-3.31D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.09D+00 9.56D-01 9.98D-01 9.16D-01 E= -1403.72323028571 Delta-E= -0.000000001866 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72323028571 IErMin= 6 ErrMin= 6.89D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.107D-01-0.191D-02 0.220D-01 0.262D+00 0.728D+00 Coeff: 0.104D-02-0.107D-01-0.191D-02 0.220D-01 0.262D+00 0.728D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.04D-06 DE=-1.87D-09 OVMax= 4.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.09D+00 9.62D-01 1.01D+00 9.88D-01 CP: 9.88D-01 E= -1403.72323028601 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72323028601 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.381D-02-0.115D-01-0.404D-01 0.625D-02 0.277D+00 Coeff-Com: 0.765D+00 Coeff: -0.462D-04 0.381D-02-0.115D-01-0.404D-01 0.625D-02 0.277D+00 Coeff: 0.765D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.09D-07 DE=-3.06D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.10D+00 9.62D-01 1.01D+00 1.03D+00 CP: 1.08D+00 8.88D-01 E= -1403.72323028601 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72323028601 IErMin= 8 ErrMin= 5.20D-08 ErrMax= 5.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-04 0.258D-02-0.528D-02-0.208D-01-0.158D-01 0.767D-01 Coeff-Com: 0.345D+00 0.617D+00 Coeff: -0.963D-04 0.258D-02-0.528D-02-0.208D-01-0.158D-01 0.767D-01 Coeff: 0.345D+00 0.617D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.70D-07 DE= 4.09D-12 OVMax= 4.14D-07 Error on total polarization charges = 0.00969 SCF Done: E(RM062X) = -1403.72323029 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791083297D+03 PE=-6.847274478353D+03 EE= 2.271624287636D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.16 (included in total energy above) Leave Link 502 at Thu Mar 1 17:52:12 2018, MaxMem= 3087007744 cpu: 9380.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:52:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58020286D+02 Leave Link 801 at Thu Mar 1 17:52:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:52:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:52:13 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:52:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:52:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40762 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Thu Mar 1 17:52:33 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:52:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:56:22 2018, MaxMem= 3087007744 cpu: 2737.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.24607758D+00-3.25836232D-01 2.32715022D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000248281 -0.000226624 0.000092257 2 6 -0.000034578 -0.000034036 0.000044971 3 6 0.000014089 0.000065755 0.000024322 4 6 -0.000036147 -0.000102706 0.000068860 5 6 0.000064872 0.000090591 0.000033192 6 6 0.000015983 -0.000078409 0.000078323 7 6 0.000062624 0.000020079 0.000056926 8 8 -0.000158123 -0.000113447 -0.000114231 9 14 -0.000088520 0.000100443 -0.000145082 10 1 -0.000018497 -0.000021786 -0.000002317 11 6 0.000079221 -0.000107883 0.000091215 12 6 -0.000129394 0.000096823 -0.000010701 13 6 0.000021430 0.000008231 -0.000044671 14 6 0.000083760 -0.000019291 -0.000036647 15 6 0.000025759 0.000005964 -0.000038654 16 6 0.000149978 -0.000053018 -0.000025976 17 6 0.000090007 -0.000026779 -0.000027680 18 6 0.000154337 -0.000054345 -0.000019842 19 1 0.000007011 -0.000001653 -0.000003090 20 1 -0.000002062 0.000001823 -0.000003071 21 1 0.000017031 -0.000005880 -0.000002327 22 1 0.000007730 -0.000002382 -0.000001999 23 1 0.000017402 -0.000006903 -0.000001991 24 1 -0.000018620 0.000004094 -0.000000370 25 1 -0.000015369 0.000013632 -0.000003748 26 6 0.000075061 0.000001995 0.000062191 27 6 0.000009780 0.000147580 0.000013128 28 1 0.000008269 0.000003497 0.000004584 29 1 0.000000260 0.000010600 0.000000545 30 1 -0.000004291 -0.000015402 0.000008728 31 1 0.000014528 0.000006887 0.000007642 32 1 0.000000482 -0.000006011 0.000006914 33 1 0.000006961 0.000019865 -0.000000953 34 1 0.000014641 -0.000002106 0.000006143 35 1 0.000014387 -0.000018613 0.000012586 36 1 0.000006539 0.000014938 0.000000098 37 1 0.000002342 -0.000011520 0.000008048 38 1 -0.000005004 0.000018459 0.000000093 39 8 -0.000196022 0.000256202 -0.000130386 40 1 -0.000017437 0.000017585 -0.000007431 41 1 0.000007859 0.000003752 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256202 RMS 0.000067401 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:56:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 300 Point Number: 113 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.960782 -0.120328 -1.226498 2 6 1.913153 -0.354674 0.591404 3 6 2.997398 -0.781363 1.358990 4 6 0.700171 -0.103503 1.231533 5 6 2.869228 -0.953647 2.729245 6 6 0.566658 -0.284469 2.601985 7 6 1.652389 -0.707814 3.353595 8 8 -1.206758 -0.140282 -2.025453 9 14 -2.600863 0.637556 -1.667872 10 1 -0.339901 0.281948 -1.931073 11 6 1.939100 -1.881606 -1.857249 12 6 3.769597 0.087251 -1.620242 13 6 -2.797856 1.060298 0.131825 14 6 -3.336807 0.145585 1.041133 15 6 -2.375607 2.301619 0.612880 16 6 -3.450315 0.462884 2.387459 17 6 -2.478651 2.621492 1.960428 18 6 -3.018791 1.701032 2.848010 19 1 -3.681741 -0.819339 0.687523 20 1 -1.963439 3.034842 -0.073363 21 1 -3.877251 -0.253003 3.078704 22 1 -2.144928 3.588038 2.316175 23 1 -3.107792 1.949654 3.898296 24 1 3.835843 0.767590 -2.471126 25 1 4.300412 0.559505 -0.793598 26 6 3.186809 -2.018586 -2.732591 27 6 4.315151 -1.292164 -2.003788 28 1 1.554980 -0.843160 4.423278 29 1 3.953046 -0.981389 0.889698 30 1 -0.153544 0.238504 0.656877 31 1 3.427081 -3.065630 -2.923694 32 1 3.014424 -1.541187 -3.701330 33 1 4.580270 -1.856667 -1.106278 34 1 1.983674 -2.567384 -1.009542 35 1 1.015073 -2.075995 -2.400225 36 1 3.720786 -1.281887 3.311967 37 1 -0.386092 -0.084262 3.076089 38 1 5.214914 -1.211050 -2.616004 39 8 -3.802427 -0.410481 -2.041029 40 1 -3.645141 -1.016342 -2.768845 41 1 -2.681749 1.890103 -2.449813 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.13457 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. Point Number114 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:56:22 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.958268 -0.122558 -1.225574 2 6 0 1.912230 -0.355534 0.592522 3 6 0 2.997792 -0.779719 1.359647 4 6 0 0.699235 -0.106111 1.233307 5 6 0 2.870891 -0.951335 2.730092 6 6 0 0.567017 -0.286427 2.603980 7 6 0 1.654026 -0.707308 3.355110 8 8 0 -1.209875 -0.142615 -2.027700 9 14 0 -2.601816 0.638720 -1.669418 10 1 0 -0.341924 0.277041 -1.931513 11 6 0 1.941168 -1.884373 -1.854907 12 6 0 3.766289 0.089776 -1.620500 13 6 0 -2.797276 1.060533 0.130664 14 6 0 -3.334652 0.145065 1.040168 15 6 0 -2.374932 2.301747 0.611863 16 6 0 -3.446484 0.461542 2.386816 17 6 0 -2.476342 2.620825 1.959735 18 6 0 -3.014863 1.699623 2.847502 19 1 0 -3.679646 -0.819835 0.686523 20 1 0 -1.963968 3.035498 -0.074528 21 1 0 -3.872165 -0.254930 3.078231 22 1 0 -2.142564 3.587313 2.315587 23 1 0 -3.102547 1.947592 3.898055 24 1 0 3.830165 0.769794 -2.471819 25 1 0 4.296237 0.563993 -0.794421 26 6 0 3.188662 -2.018502 -2.731002 27 6 0 4.315445 -1.288365 -2.003497 28 1 0 1.557589 -0.842138 4.424948 29 1 0 3.953481 -0.978309 0.889825 30 1 0 -0.155502 0.234054 0.659057 31 1 0 3.431740 -3.065017 -2.921467 32 1 0 3.014260 -1.542339 -3.699986 33 1 0 4.582794 -1.851505 -1.105798 34 1 0 1.988296 -2.569350 -1.006689 35 1 0 1.017366 -2.081890 -2.397140 36 1 0 3.723453 -1.277621 3.312444 37 1 0 -0.385761 -0.087617 3.078614 38 1 0 5.214544 -1.205124 -2.616403 39 8 0 -3.806279 -0.405659 -2.043534 40 1 0 -3.650476 -1.011524 -2.771668 41 1 0 -2.679503 1.892253 -2.450113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833540 0.000000 3 C 2.862837 1.395298 0.000000 4 C 2.762522 1.394337 2.398556 0.000000 5 C 4.143314 2.417275 1.386967 2.769632 0.000000 6 C 4.077734 2.420813 2.774953 1.388791 2.401217 7 C 4.627868 2.796840 2.406829 2.403147 1.389589 8 O 3.268170 4.081475 5.439161 3.778915 6.320069 9 Si 4.644449 5.146020 6.522485 4.458422 7.199618 10 H 2.439038 3.442689 4.806472 3.353640 5.793242 11 C 1.870921 2.885843 3.559504 3.773815 4.770447 12 C 1.862792 2.921181 3.198106 4.193973 4.562160 13 C 5.084711 4.939434 6.203204 3.847398 6.552310 14 C 5.763698 5.289684 6.407584 4.046311 6.524317 15 C 5.294341 5.043935 6.238651 3.954046 6.525956 16 C 6.527011 5.709896 6.642627 4.340483 6.482537 17 C 6.110492 5.476089 6.472244 4.248314 6.476626 18 C 6.681491 5.795244 6.671796 4.434053 6.456273 19 H 5.994028 5.611906 6.711399 4.470231 6.863163 20 H 5.165477 5.193165 6.421199 4.321202 6.865610 21 H 7.248048 6.296673 7.101073 4.931895 6.787856 22 H 6.566566 5.912390 6.812345 4.784197 6.775388 23 H 7.493260 6.432646 7.148138 5.076625 6.741653 24 H 2.419384 3.786162 4.215918 4.929290 5.562587 25 H 2.474540 2.907340 2.851583 4.183198 4.092679 26 C 2.715656 3.929446 4.278367 5.056701 5.573452 27 C 2.742363 3.658542 3.647693 4.995158 4.960564 28 H 5.710231 3.879439 3.387351 3.386012 2.146910 29 H 3.031188 2.154749 1.083288 3.386566 2.135255 30 H 2.854300 2.151175 3.385531 1.084458 3.854009 31 H 3.702059 4.690237 4.872251 5.786524 6.059894 32 H 3.041975 4.587875 5.116810 5.635555 6.458773 33 H 3.145114 3.500590 3.120797 4.857967 4.295925 34 H 2.456746 2.732076 3.133912 3.570267 4.166591 35 H 2.469179 3.566393 4.441979 4.145486 5.567964 36 H 5.004363 3.395401 2.141940 3.852420 1.082800 37 H 4.901196 3.396056 3.857756 2.140728 3.387220 38 H 3.702660 4.682337 4.572081 6.034576 5.843126 39 O 5.829168 6.297035 7.616885 5.579164 8.226170 40 H 5.885462 6.533895 7.830770 5.981603 8.532363 41 H 5.202680 5.949301 7.340666 5.383021 8.107244 6 7 8 9 10 6 C 0.000000 7 C 1.386696 0.000000 8 O 4.962911 6.123353 0.000000 9 Si 5.399938 6.720853 1.635956 0.000000 10 H 4.659868 5.735952 0.968867 2.303610 0.000000 11 C 4.931875 5.349039 3.604531 5.199914 3.144850 12 C 5.312542 5.463854 4.998202 6.391909 4.124222 13 C 4.387489 5.773769 2.936997 1.859147 3.300787 14 C 4.225485 5.565286 3.742894 2.850018 4.219565 15 C 4.395707 5.728204 3.781476 2.832204 3.834230 16 C 4.088375 5.321560 4.985517 4.147034 5.321682 17 C 4.257840 5.484841 5.013999 4.137056 5.019051 18 C 4.102872 5.277263 5.515381 4.658186 5.657502 19 H 4.689916 5.965071 3.731676 2.973140 4.381511 20 H 4.961399 6.233851 3.805778 2.948741 3.699798 21 H 4.464554 5.551585 5.759421 4.995254 6.151677 22 H 4.736123 5.825674 5.800554 4.978492 5.677858 23 H 4.486778 5.474328 6.562450 5.741136 6.663006 24 H 6.125967 6.393006 5.141180 6.483164 4.235689 25 H 5.116583 5.080954 5.686611 6.953729 4.784125 26 C 6.191537 6.412106 4.833291 6.458903 4.286459 27 C 6.023573 6.011277 5.642915 7.188447 4.913935 28 H 2.146153 1.082604 7.055839 7.525616 6.727950 29 H 3.858130 3.382096 5.989205 7.220556 5.290213 30 H 2.139079 3.380718 2.910713 3.401471 2.597625 31 H 6.815993 6.936460 5.557323 7.189513 5.137110 32 H 6.877958 7.233388 4.753849 6.357715 4.207328 33 H 5.686685 5.457708 6.109437 7.624796 5.428200 34 H 4.502077 4.754390 4.142439 5.639153 3.793041 35 H 5.332701 5.948377 2.976217 4.585823 2.762070 36 H 3.383411 2.146999 7.358199 8.276493 6.814935 37 H 1.082862 2.149697 5.172682 5.289828 5.023571 38 H 7.049532 6.970228 6.538245 8.086534 5.791392 39 O 6.382736 7.684483 2.609743 1.637505 3.532759 40 H 6.870998 8.109729 2.695371 2.244537 3.648668 41 H 6.389867 7.696610 2.545374 1.478805 2.888275 11 12 13 14 15 11 C 0.000000 12 C 2.698755 0.000000 13 C 5.921808 6.862167 0.000000 14 C 6.350933 7.583243 1.397874 0.000000 15 C 6.499021 6.898613 1.396617 2.399122 0.000000 16 C 7.247228 8.259593 2.422907 1.387849 2.772190 17 C 7.373106 7.628548 2.425491 2.776993 1.388832 18 C 7.714915 8.278809 2.799462 2.405281 2.402113 19 H 6.259844 7.848038 2.150195 1.084028 3.384100 20 H 6.528780 6.625946 2.153368 3.387614 1.085548 21 H 7.796523 8.974568 3.402055 2.145371 3.855032 22 H 8.000577 7.914550 3.403991 3.859643 2.146940 23 H 8.556844 9.004823 3.882434 3.386812 3.384363 24 H 3.315644 1.091444 7.126039 8.003683 7.096422 25 H 3.558859 1.090015 7.170793 7.859497 7.035760 26 C 1.530286 2.451877 7.314441 7.839411 7.796978 27 C 2.452447 1.532166 7.788631 8.357189 8.030577 28 H 6.377300 6.503403 6.405145 6.030368 6.315723 29 H 3.521918 2.734516 7.092667 7.375735 7.133361 30 H 3.899201 4.538463 2.818020 3.203149 3.033719 31 H 2.180201 3.428871 8.070707 8.472499 8.660486 32 H 2.161674 2.748383 7.431203 8.100931 7.900154 33 H 2.745986 2.167988 8.029586 8.442596 8.283104 34 H 1.091278 3.257142 6.113209 6.315967 6.736843 35 H 1.089238 3.588298 5.551226 5.976158 6.306984 36 H 5.499654 5.119135 7.623030 7.550107 7.569366 37 H 5.743044 6.273170 3.977947 3.592404 3.968718 38 H 3.428739 2.183124 8.767488 9.395865 8.962142 39 O 5.937619 7.600540 2.809794 3.167798 4.053386 40 H 5.733131 7.585938 3.666730 3.995940 4.904392 41 H 5.997313 6.744288 2.714045 3.957771 3.104214 16 17 18 19 20 16 C 0.000000 17 C 2.405427 0.000000 18 C 1.389739 1.388074 0.000000 19 H 2.141795 3.860978 3.385179 0.000000 20 H 3.857631 2.138388 3.380414 4.287930 0.000000 21 H 1.082862 3.386638 2.146737 2.465045 4.940447 22 H 3.387585 1.082654 2.146442 4.943625 2.459481 23 H 2.147203 2.145335 1.082977 4.278508 4.273327 24 H 8.755054 7.926981 8.718610 8.300560 6.667263 25 H 8.371409 7.594983 8.246541 8.229391 6.768807 26 C 8.738869 8.695897 9.133886 7.764659 7.690862 27 C 9.087605 8.781648 9.284055 8.448503 7.864334 28 H 5.558265 5.860204 5.464083 6.434668 6.905267 29 H 7.685937 7.445878 7.717619 7.637478 7.215042 30 H 3.723904 3.574177 3.887561 3.678454 3.414204 31 H 9.376803 9.542556 9.876309 8.284337 8.627573 32 H 9.099775 8.916899 9.472605 8.035661 7.673545 33 H 9.056370 8.901159 9.271649 8.517316 8.234465 34 H 7.087948 7.461272 7.623025 6.168738 6.921245 35 H 7.020059 7.300950 7.620038 5.758791 6.361645 36 H 7.435688 7.447493 7.381398 7.868347 7.900716 37 H 3.185622 3.599733 3.187447 4.136172 4.710296 38 H 10.140186 9.732865 10.296356 9.495493 8.716366 39 O 4.528740 5.191772 5.383381 2.764198 4.371803 40 H 5.368565 6.079369 6.271316 3.463623 5.147549 41 H 5.102066 4.474243 5.311714 4.265466 2.731740 21 22 23 24 25 21 H 0.000000 22 H 4.282053 0.000000 23 H 2.472959 2.472744 0.000000 24 H 9.548770 8.156664 9.488151 0.000000 25 H 9.076941 7.763425 8.869931 1.753067 0.000000 26 C 9.311962 9.236622 9.962610 2.872855 3.412675 27 C 9.691692 9.172383 10.016304 2.165836 2.212118 28 H 5.625006 6.144964 5.456838 7.438301 6.059637 29 H 8.158010 7.748514 8.209621 3.791005 2.309298 30 H 4.461512 4.235193 4.702382 5.096562 4.694618 31 H 9.861034 10.136721 10.692476 3.881585 4.294345 32 H 9.748051 9.438924 10.359787 2.742272 3.810828 33 H 9.567731 9.301455 9.926538 3.050193 2.452285 34 H 7.509201 8.124409 8.389038 4.085214 3.897369 35 H 7.564719 8.020899 8.534628 4.006185 4.507816 36 H 7.667735 7.685796 7.572266 6.136855 4.537175 37 H 3.490417 4.144114 3.492060 7.022570 6.111145 38 H 10.765686 10.070701 11.025053 2.416136 2.700496 39 O 5.124405 6.141149 6.429270 7.738242 8.255379 40 H 5.902787 7.021629 7.317227 7.695647 8.339185 41 H 6.049415 5.086594 6.362490 6.605767 7.291539 26 27 28 29 30 26 C 0.000000 27 C 1.527090 0.000000 28 H 7.433159 7.009264 0.000000 29 H 3.844130 2.932314 4.272696 0.000000 30 H 5.267821 5.421837 4.274904 4.290317 0.000000 31 H 1.091128 2.186343 7.900850 4.376358 6.047506 32 H 1.093653 2.153059 8.284125 4.718753 5.674876 33 H 2.147739 1.092916 6.384343 2.267381 5.469527 34 H 2.171997 2.837282 5.715894 3.160716 3.902518 35 H 2.197728 3.414962 6.954833 4.543435 4.009932 36 H 6.112131 5.348812 2.473514 2.451853 4.936791 37 H 7.089178 7.026449 2.481638 4.940967 2.451682 38 H 2.186073 1.091312 7.942650 3.733009 6.452695 39 O 7.211315 8.169649 8.414443 8.315431 4.587091 40 H 6.912992 8.007660 8.885039 8.439656 5.053334 41 H 7.057496 7.697083 8.526213 7.961896 4.334414 31 32 33 34 35 31 H 0.000000 32 H 1.760379 0.000000 33 H 2.468642 3.047244 0.000000 34 H 2.448590 3.059609 2.693798 0.000000 35 H 2.659072 2.444609 3.799069 1.764562 0.000000 36 H 6.491650 7.053170 4.537474 4.830552 6.369388 37 H 7.709682 7.721773 6.731058 5.337119 5.994144 38 H 2.594351 2.475706 1.760353 3.854993 4.293379 39 O 7.760920 7.110248 8.564250 6.271659 5.118821 40 H 7.375436 6.749980 8.442004 6.110459 4.803613 41 H 7.883146 6.765910 8.280330 6.616473 5.428025 36 37 38 39 40 36 H 0.000000 37 H 4.284439 0.000000 38 H 6.113904 8.065076 0.000000 39 O 9.281361 6.167454 9.074281 0.000000 40 H 9.563579 6.762971 8.868493 0.959962 0.000000 41 H 9.178943 6.304598 8.481590 2.591396 3.078654 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3772893 0.1870548 0.1388108 Leave Link 202 at Thu Mar 1 17:56:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.1236896592 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435834 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.1209460758 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 392.167 Ang**2 GePol: Cavity volume = 493.155 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146011633 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.1063449125 Hartrees. Leave Link 301 at Thu Mar 1 17:56:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40759 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 17:56:26 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:56:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000110 0.000052 0.000041 Rot= 1.000000 0.000008 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18599547070 Leave Link 401 at Thu Mar 1 17:56:34 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 7.88D-15 for 1806 1325. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-14 for 1059 993. E= -1403.72322536060 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72322536060 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.65D-04 OVMax= 9.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72325225700 Delta-E= -0.000026896400 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72325225700 IErMin= 2 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.02D-04 DE=-2.69D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72325351374 Delta-E= -0.000001256743 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72325351374 IErMin= 3 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01 0.428D+00 0.628D+00 Coeff: -0.558D-01 0.428D+00 0.628D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.25D-05 DE=-1.26D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.09D+00 8.05D-01 E= -1403.72325368848 Delta-E= -0.000000174743 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72325368848 IErMin= 4 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.877D-01 0.246D+00 0.840D+00 Coeff: 0.217D-02-0.877D-01 0.246D+00 0.840D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=1.98D-05 DE=-1.75D-07 OVMax= 3.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.10D+00 9.38D-01 9.73D-01 E= -1403.72325372125 Delta-E= -0.000000032765 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72325372125 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.546D-01 0.802D-01 0.349D+00 0.622D+00 Coeff: 0.309D-02-0.546D-01 0.802D-01 0.349D+00 0.622D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=3.03D-06 DE=-3.28D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.21D-08 CP: 1.00D+00 1.10D+00 9.54D-01 1.00D+00 9.16D-01 E= -1403.72325372321 Delta-E= -0.000000001958 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72325372321 IErMin= 6 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.107D-01-0.183D-02 0.222D-01 0.260D+00 0.729D+00 Coeff: 0.104D-02-0.107D-01-0.183D-02 0.222D-01 0.260D+00 0.729D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=2.07D-06 DE=-1.96D-09 OVMax= 4.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.10D+00 9.61D-01 1.01D+00 9.89D-01 CP: 9.89D-01 E= -1403.72325372343 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72325372343 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-04 0.381D-02-0.114D-01-0.406D-01 0.570D-02 0.277D+00 Coeff-Com: 0.765D+00 Coeff: -0.467D-04 0.381D-02-0.114D-01-0.406D-01 0.570D-02 0.277D+00 Coeff: 0.765D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.18D-07 DE=-2.20D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 1.10D+00 9.60D-01 1.01D+00 1.03D+00 CP: 1.08D+00 8.88D-01 E= -1403.72325372354 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72325372354 IErMin= 8 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.259D-02-0.525D-02-0.209D-01-0.161D-01 0.767D-01 Coeff-Com: 0.346D+00 0.617D+00 Coeff: -0.966D-04 0.259D-02-0.525D-02-0.209D-01-0.161D-01 0.767D-01 Coeff: 0.346D+00 0.617D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.73D-07 DE=-1.14D-10 OVMax= 4.14D-07 Error on total polarization charges = 0.00969 SCF Done: E(RM062X) = -1403.72325372 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791006468D+03 PE=-6.847214492449D+03 EE= 2.271593887345D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.16 (included in total energy above) Leave Link 502 at Thu Mar 1 18:09:46 2018, MaxMem= 3087007744 cpu: 9432.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:09:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57987784D+02 Leave Link 801 at Thu Mar 1 18:09:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:09:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:09:47 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:09:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:09:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40759 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Thu Mar 1 18:10:07 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:10:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:13:57 2018, MaxMem= 3087007744 cpu: 2743.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.25056997D+00-3.26071260D-01 2.34836088D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251469 -0.000231157 0.000094863 2 6 -0.000035456 -0.000034489 0.000045841 3 6 0.000013099 0.000064414 0.000024985 4 6 -0.000036406 -0.000101701 0.000070590 5 6 0.000064396 0.000089990 0.000033607 6 6 0.000016214 -0.000076855 0.000079843 7 6 0.000062685 0.000020823 0.000058204 8 8 -0.000156732 -0.000111411 -0.000116531 9 14 -0.000085862 0.000101062 -0.000145673 10 1 -0.000018560 -0.000021850 -0.000002415 11 6 0.000080261 -0.000109645 0.000093314 12 6 -0.000131742 0.000097294 -0.000011001 13 6 0.000022885 0.000007679 -0.000044838 14 6 0.000084478 -0.000019773 -0.000037171 15 6 0.000027106 0.000005265 -0.000038472 16 6 0.000149850 -0.000053411 -0.000026554 17 6 0.000090428 -0.000027270 -0.000027688 18 6 0.000153886 -0.000054779 -0.000020281 19 1 0.000007129 -0.000001681 -0.000003142 20 1 -0.000001897 0.000001782 -0.000003063 21 1 0.000016947 -0.000005925 -0.000002380 22 1 0.000007751 -0.000002429 -0.000001985 23 1 0.000017278 -0.000006922 -0.000002006 24 1 -0.000018931 0.000004214 -0.000000243 25 1 -0.000015459 0.000013677 -0.000003572 26 6 0.000073403 0.000003854 0.000060163 27 6 0.000008439 0.000149787 0.000009638 28 1 0.000008314 0.000003598 0.000004647 29 1 0.000000233 0.000010347 0.000000490 30 1 -0.000004365 -0.000015251 0.000008715 31 1 0.000014503 0.000007183 0.000007226 32 1 0.000000079 -0.000005874 0.000007038 33 1 0.000007035 0.000020084 -0.000001564 34 1 0.000015158 -0.000001757 0.000005917 35 1 0.000014913 -0.000018958 0.000013174 36 1 0.000006599 0.000014786 0.000000161 37 1 0.000002337 -0.000011277 0.000008235 38 1 -0.000005466 0.000018749 -0.000000258 39 8 -0.000193604 0.000256484 -0.000130702 40 1 -0.000017294 0.000017513 -0.000007521 41 1 0.000007835 0.000003831 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256484 RMS 0.000067712 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:13:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 300 Point Number: 114 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.958268 -0.122558 -1.225574 2 6 1.912230 -0.355534 0.592522 3 6 2.997792 -0.779719 1.359647 4 6 0.699235 -0.106111 1.233307 5 6 2.870891 -0.951335 2.730092 6 6 0.567017 -0.286427 2.603980 7 6 1.654026 -0.707308 3.355110 8 8 -1.209875 -0.142615 -2.027700 9 14 -2.601816 0.638720 -1.669418 10 1 -0.341924 0.277041 -1.931513 11 6 1.941168 -1.884373 -1.854907 12 6 3.766289 0.089776 -1.620500 13 6 -2.797276 1.060533 0.130664 14 6 -3.334652 0.145065 1.040168 15 6 -2.374932 2.301747 0.611863 16 6 -3.446484 0.461542 2.386816 17 6 -2.476342 2.620825 1.959735 18 6 -3.014863 1.699623 2.847502 19 1 -3.679646 -0.819835 0.686523 20 1 -1.963968 3.035498 -0.074528 21 1 -3.872165 -0.254930 3.078231 22 1 -2.142564 3.587313 2.315587 23 1 -3.102547 1.947592 3.898055 24 1 3.830165 0.769794 -2.471819 25 1 4.296237 0.563993 -0.794421 26 6 3.188662 -2.018502 -2.731002 27 6 4.315445 -1.288365 -2.003497 28 1 1.557589 -0.842138 4.424948 29 1 3.953481 -0.978309 0.889825 30 1 -0.155502 0.234054 0.659057 31 1 3.431740 -3.065017 -2.921467 32 1 3.014260 -1.542339 -3.699986 33 1 4.582794 -1.851505 -1.105798 34 1 1.988296 -2.569350 -1.006689 35 1 1.017366 -2.081890 -2.397140 36 1 3.723453 -1.277621 3.312444 37 1 -0.385761 -0.087617 3.078614 38 1 5.214544 -1.205124 -2.616403 39 8 -3.806279 -0.405659 -2.043534 40 1 -3.650476 -1.011524 -2.771668 41 1 -2.679503 1.892253 -2.450113 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.25103 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. Point Number115 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:13:57 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.955731 -0.124824 -1.224629 2 6 0 1.911290 -0.356404 0.593660 3 6 0 2.998158 -0.778115 1.360311 4 6 0 0.698300 -0.108684 1.235114 5 6 0 2.872534 -0.949050 2.730949 6 6 0 0.567385 -0.288338 2.606009 7 6 0 1.655660 -0.706785 3.356647 8 8 0 -1.212960 -0.144902 -2.029983 9 14 0 -2.602739 0.639886 -1.670967 10 1 0 -0.343921 0.272159 -1.931960 11 6 0 1.943260 -1.887168 -1.852524 12 6 0 3.762939 0.092306 -1.620762 13 6 0 -2.796666 1.060752 0.129506 14 6 0 -3.332488 0.144535 1.039194 15 6 0 -2.374228 2.301858 0.610854 16 6 0 -3.442672 0.460195 2.386157 17 6 0 -2.474031 2.620146 1.959044 18 6 0 -3.010959 1.698210 2.846986 19 1 0 -3.677535 -0.820343 0.685512 20 1 0 -1.964450 3.036133 -0.075675 21 1 0 -3.867115 -0.256857 3.077734 22 1 0 -2.140201 3.586576 2.315006 23 1 0 -3.097351 1.945530 3.897800 24 1 0 3.824418 0.772042 -2.472480 25 1 0 4.292025 0.568445 -0.795234 26 6 0 3.190472 -2.018371 -2.729467 27 6 0 4.315705 -1.284525 -2.003296 28 1 0 1.560202 -0.841090 4.426640 29 1 0 3.953872 -0.975308 0.889947 30 1 0 -0.157448 0.229665 0.661279 31 1 0 3.436376 -3.064334 -2.919357 32 1 0 3.013976 -1.543411 -3.698661 33 1 0 4.585342 -1.846321 -1.105445 34 1 0 1.993060 -2.571324 -1.003792 35 1 0 1.019664 -2.087881 -2.393935 36 1 0 3.726090 -1.273404 3.312922 37 1 0 -0.385407 -0.090892 3.081183 38 1 0 5.214100 -1.199112 -2.616936 39 8 0 -3.810071 -0.400850 -2.046036 40 1 0 -3.655741 -1.006713 -2.774488 41 1 0 -2.677266 1.894401 -2.450402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833515 0.000000 3 C 2.862754 1.395305 0.000000 4 C 2.762559 1.394336 2.398574 0.000000 5 C 4.143245 2.417276 1.386957 2.769663 0.000000 6 C 4.077748 2.420798 2.774941 1.388800 2.401221 7 C 4.627830 2.796822 2.406812 2.403158 1.389594 8 O 3.269496 4.085239 5.443213 3.783529 6.324903 9 Si 4.643668 5.147581 6.524525 4.461225 7.202791 10 H 2.438506 3.443810 4.807454 3.355835 5.794796 11 C 1.870899 2.885841 3.558808 3.774445 4.769889 12 C 1.862811 2.921234 3.198331 4.193857 4.562306 13 C 5.081786 4.938484 6.202927 3.847693 6.553369 14 C 5.758708 5.286460 6.405582 4.043484 6.523823 15 C 5.292101 5.043046 6.237824 3.954850 6.526233 16 C 6.520949 5.704804 6.638528 4.335455 6.479713 17 C 6.106834 5.473131 6.469275 4.246678 6.474625 18 C 6.676040 5.790289 6.667224 4.429627 6.452670 19 H 5.988829 5.608800 6.709844 4.467264 6.863220 20 H 5.165227 5.194101 6.421684 4.324151 6.866968 21 H 7.241084 6.290509 7.096000 4.925466 6.783971 22 H 6.563548 5.909713 6.809163 4.783116 6.772919 23 H 7.487275 6.426720 7.142291 5.071159 6.736443 24 H 2.419399 3.786115 4.216158 4.928951 5.562726 25 H 2.474524 2.907279 2.851963 4.182783 4.092886 26 C 2.715629 3.929582 4.278026 5.057245 5.573211 27 C 2.742391 3.658798 3.647772 4.995550 4.960682 28 H 5.710194 3.879422 3.387337 3.386019 2.146913 29 H 3.031059 2.154755 1.083290 3.386580 2.135244 30 H 2.854441 2.151215 3.385574 1.084468 3.854049 31 H 3.702045 4.690423 4.871796 5.787276 6.059564 32 H 3.041892 4.587910 5.116554 5.635862 6.458573 33 H 3.145253 3.501053 3.120926 4.858673 4.296130 34 H 2.456730 2.732107 3.132859 3.571232 4.165758 35 H 2.469229 3.566334 4.441204 4.146142 5.567271 36 H 5.004275 3.395404 2.141934 3.852449 1.082799 37 H 4.901234 3.396040 3.857744 2.140726 3.387223 38 H 3.702645 4.682589 4.572323 6.034880 5.843401 39 O 5.830556 6.301107 7.622173 5.583612 8.232699 40 H 5.887989 6.539049 7.837295 5.986739 8.539997 41 H 5.200428 5.948721 7.339912 5.384220 8.107521 6 7 8 9 10 6 C 0.000000 7 C 1.386687 0.000000 8 O 4.968161 6.128661 0.000000 9 Si 5.404055 6.724909 1.635931 0.000000 10 H 4.662381 5.738120 0.968905 2.303389 0.000000 11 C 4.932322 5.348970 3.609530 5.204332 3.146458 12 C 5.312442 5.463861 4.998330 6.389383 4.122558 13 C 4.389755 5.775971 2.936855 1.859150 3.299618 14 C 4.225080 5.565695 3.741126 2.850067 4.216110 15 C 4.398050 5.729862 3.782750 2.832150 3.835065 16 C 4.085240 5.319462 4.983980 4.147051 5.318247 17 C 4.257706 5.484170 5.014791 4.137025 5.018996 18 C 4.099877 5.274570 5.514951 4.658174 5.655531 19 H 4.689422 5.965805 3.728842 2.973289 4.376951 20 H 4.965252 6.236624 3.808286 2.948621 3.702899 21 H 4.459631 5.548088 5.757243 4.995293 6.147340 22 H 4.736102 5.824648 5.801951 4.978444 5.678794 23 H 4.482095 5.469803 6.561970 5.741124 6.660904 24 H 6.125661 6.392900 5.139239 6.478290 4.232859 25 H 5.116197 5.080821 5.686680 6.950524 4.782460 26 C 6.192003 6.412230 4.836256 6.461273 4.286546 27 C 6.023951 6.011540 5.644962 7.188788 4.913295 28 H 2.146140 1.082605 7.061380 7.530218 6.730290 29 H 3.858120 3.382084 5.992639 7.221930 5.290591 30 H 2.139085 3.380727 2.915012 3.403983 2.600282 31 H 6.816666 6.936658 5.561510 7.193792 5.137878 32 H 6.878218 7.233418 4.754714 6.358130 4.206305 33 H 5.687371 5.458191 6.113094 7.626897 5.428510 34 H 4.502803 4.754343 4.149597 5.646092 3.795836 35 H 5.333137 5.948203 2.981985 4.591862 2.764520 36 H 3.383415 2.147009 7.363040 8.279728 6.816343 37 H 1.082861 2.149689 5.178010 5.294670 5.026443 38 H 7.049867 6.970551 6.539341 8.085774 5.790115 39 O 6.388764 7.691346 2.609742 1.637517 3.532726 40 H 6.877544 8.117374 2.695215 2.244518 3.648770 41 H 6.392136 7.698197 2.545526 1.478811 2.888763 11 12 13 14 15 11 C 0.000000 12 C 2.698751 0.000000 13 C 5.923307 6.857823 0.000000 14 C 6.350068 7.577808 1.397889 0.000000 15 C 6.500528 6.893986 1.396600 2.399121 0.000000 16 C 7.244638 8.252973 2.422905 1.387837 2.772183 17 C 7.372678 7.622649 2.425492 2.776999 1.388842 18 C 7.712627 8.271964 2.799459 2.405285 2.402104 19 H 6.258839 7.842988 2.150254 1.084037 3.384127 20 H 6.531943 6.622416 2.153325 3.387595 1.085541 21 H 7.792677 8.967469 3.402059 2.145363 3.855026 22 H 8.000302 7.908682 3.403990 3.859650 2.146953 23 H 8.553570 8.997363 3.882433 3.386812 3.384359 24 H 3.315795 1.091442 7.119862 7.996683 7.090170 25 H 3.558735 1.090018 7.165685 7.853536 7.029988 26 C 1.530288 2.451918 7.314406 7.837728 7.796666 27 C 2.452429 1.532170 7.786847 8.354270 8.028146 28 H 6.377218 6.503410 6.408172 6.031970 6.318076 29 H 3.520681 2.734944 7.091796 7.373423 7.131799 30 H 3.900405 4.538282 2.817616 3.198586 3.034904 31 H 2.180195 3.428903 8.072343 8.472573 8.661497 32 H 2.161671 2.748487 7.429676 8.097780 7.898782 33 H 2.745978 2.167989 8.029335 8.441270 8.281829 34 H 1.091281 3.257000 6.117010 6.317527 6.740044 35 H 1.089239 3.588394 5.553919 5.975892 6.310076 36 H 5.498819 5.119351 7.624222 7.550094 7.569514 37 H 5.743758 6.273008 3.981564 3.593109 3.972806 38 H 3.428723 2.183116 8.764833 9.392383 8.958691 39 O 5.945369 7.600957 2.810027 3.169255 4.052819 40 H 5.742302 7.587868 3.666825 3.996754 4.904025 41 H 6.000582 6.738849 2.713881 3.958362 3.103086 16 17 18 19 20 16 C 0.000000 17 C 2.405428 0.000000 18 C 1.389755 1.388056 0.000000 19 H 2.141759 3.860993 3.385174 0.000000 20 H 3.857618 2.138410 3.380409 4.287945 0.000000 21 H 1.082863 3.386635 2.146749 2.464992 4.940435 22 H 3.387588 1.082654 2.146427 4.943641 2.459519 23 H 2.147214 2.145323 1.082978 4.278488 4.273334 24 H 8.747240 7.919871 8.710734 8.293847 6.661965 25 H 8.364120 7.587822 8.238671 8.224064 6.763929 26 C 8.735645 8.693939 9.130583 7.763173 7.691804 27 C 9.083158 8.777649 9.279114 8.446125 7.862834 28 H 5.557486 5.860395 5.462496 6.436642 6.908464 29 H 7.681677 7.442325 7.712754 7.635717 7.214612 30 H 3.717667 3.572836 3.882843 3.673434 3.418278 31 H 9.375078 9.541752 9.874243 8.284824 8.629667 32 H 9.095480 8.914205 9.468550 8.032441 7.673525 33 H 9.053194 8.898044 9.267643 8.516766 8.233989 34 H 7.087245 7.462216 7.622179 6.170521 6.925811 35 H 7.018149 7.302044 7.618901 5.757892 6.366693 36 H 7.433397 7.445416 7.378036 7.869066 7.901705 37 H 3.183335 3.601566 3.185790 4.136356 4.715657 38 H 10.135282 9.727985 10.290798 9.492671 8.713604 39 O 4.529980 5.191540 5.383892 2.766748 4.370525 40 H 5.369309 6.079216 6.271628 3.465084 5.146714 41 H 5.102460 4.473390 5.311512 4.266653 2.729649 21 22 23 24 25 21 H 0.000000 22 H 4.282051 0.000000 23 H 2.472964 2.472732 0.000000 24 H 9.540608 8.149743 9.479896 0.000000 25 H 9.069320 7.756045 8.861366 1.753073 0.000000 26 C 9.307848 9.234620 9.958408 2.873036 3.412667 27 C 9.686667 9.168101 10.010474 2.165863 2.212120 28 H 5.622869 6.144608 5.453231 7.438194 6.059505 29 H 8.152939 7.744630 8.203549 3.791558 2.310272 30 H 4.453941 4.234971 4.697052 5.096065 4.694040 31 H 9.858398 10.135649 10.689339 3.881760 4.294313 32 H 9.742903 9.436446 10.355059 2.742565 3.810937 33 H 9.563965 9.297785 9.921410 3.050184 2.452217 34 H 7.507147 8.125146 8.386886 4.085219 3.897036 35 H 7.561244 8.022365 8.532534 4.006492 4.507800 36 H 7.664558 7.683007 7.567230 6.137132 4.537580 37 H 3.485663 4.146095 3.488340 7.022141 6.110622 38 H 10.760371 10.065417 11.018656 2.416099 2.700571 39 O 5.126110 6.140580 6.429825 7.735823 8.255181 40 H 5.903852 7.021262 7.317579 7.694671 8.340597 41 H 6.050118 5.085372 6.362291 6.597884 7.284831 26 27 28 29 30 26 C 0.000000 27 C 1.527090 0.000000 28 H 7.433279 7.009530 0.000000 29 H 3.843295 2.932132 4.272688 0.000000 30 H 5.268718 5.422345 4.274901 4.290361 0.000000 31 H 1.091131 2.186346 7.901045 4.375230 6.048715 32 H 1.093652 2.153087 8.284155 4.718206 5.675456 33 H 2.147722 1.092912 6.384820 2.266939 5.470383 34 H 2.171982 2.837171 5.715826 3.158845 3.904188 35 H 2.197685 3.414948 6.954633 4.542167 4.011351 36 H 6.111655 5.348826 2.473526 2.451846 4.936830 37 H 7.089834 7.026887 2.481621 4.940956 2.451665 38 H 2.186074 1.091312 7.942991 3.733161 6.453032 39 O 7.217413 8.173797 8.421946 8.320386 4.590072 40 H 6.920701 8.013480 8.893241 8.446022 5.056795 41 H 7.058187 7.694616 8.528350 7.960223 4.336287 31 32 33 34 35 31 H 0.000000 32 H 1.760381 0.000000 33 H 2.468594 3.047247 0.000000 34 H 2.448594 3.059606 2.693676 0.000000 35 H 2.658953 2.444594 3.799029 1.764572 0.000000 36 H 6.490968 7.052822 4.537457 4.829287 6.368385 37 H 7.710634 7.722170 6.731845 5.338227 5.994924 38 H 2.594381 2.475725 1.760346 3.854905 4.293360 39 O 7.769674 7.113666 8.570710 6.282799 5.127714 40 H 7.385995 6.754796 8.450213 6.123098 4.813850 41 H 7.885784 6.765127 8.279336 6.621731 5.434063 36 37 38 39 40 36 H 0.000000 37 H 4.284442 0.000000 38 H 6.114156 8.065432 0.000000 39 O 9.288353 6.173555 9.077380 0.000000 40 H 9.571787 6.769247 8.873326 0.959964 0.000000 41 H 9.178990 6.308125 8.477689 2.591320 3.078784 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3770005 0.1871490 0.1388173 Leave Link 202 at Thu Mar 1 18:13:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0958228933 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435713 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0930793220 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3477 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 392.197 Ang**2 GePol: Cavity volume = 493.195 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146045649 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.0784747571 Hartrees. Leave Link 301 at Thu Mar 1 18:13:58 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40755 LenP2D= 87827. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 18:14:00 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:14:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000110 0.000053 0.000041 Rot= 1.000000 0.000007 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18601813463 Leave Link 401 at Thu Mar 1 18:14:08 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2007 1710. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-14 for 1056 994. E= -1403.72324896673 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72324896673 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.61D-04 OVMax= 9.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72327579421 Delta-E= -0.000026827478 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72327579421 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.01D-04 DE=-2.68D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72327704184 Delta-E= -0.000001247632 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72327704184 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 6.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.429D+00 0.627D+00 Coeff: -0.560D-01 0.429D+00 0.627D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.14D-05 DE=-1.25D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 1.00D+00 1.09D+00 8.04D-01 E= -1403.72327721742 Delta-E= -0.000000175580 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72327721742 IErMin= 4 ErrMin= 6.44D-06 ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.872D-01 0.244D+00 0.841D+00 Coeff: 0.215D-02-0.872D-01 0.244D+00 0.841D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=1.94D-05 DE=-1.76D-07 OVMax= 3.52D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.10D+00 9.37D-01 9.76D-01 E= -1403.72327724980 Delta-E= -0.000000032376 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72327724980 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.546D-01 0.799D-01 0.351D+00 0.620D+00 Coeff: 0.308D-02-0.546D-01 0.799D-01 0.351D+00 0.620D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=3.06D-06 DE=-3.24D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.10D+00 9.53D-01 1.00D+00 9.17D-01 E= -1403.72327725168 Delta-E= -0.000000001884 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72327725168 IErMin= 6 ErrMin= 6.75D-07 ErrMax= 6.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.106D-01-0.177D-02 0.222D-01 0.259D+00 0.731D+00 Coeff: 0.103D-02-0.106D-01-0.177D-02 0.222D-01 0.259D+00 0.731D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.09D-06 DE=-1.88D-09 OVMax= 4.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.10D+00 9.59D-01 1.01D+00 9.90D-01 CP: 9.91D-01 E= -1403.72327725192 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72327725192 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.381D-02-0.113D-01-0.408D-01 0.523D-02 0.277D+00 Coeff-Com: 0.766D+00 Coeff: -0.474D-04 0.381D-02-0.113D-01-0.408D-01 0.523D-02 0.277D+00 Coeff: 0.766D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.27D-07 DE=-2.35D-10 OVMax= 2.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.10D+00 9.59D-01 1.02D+00 1.03D+00 CP: 1.08D+00 8.88D-01 E= -1403.72327725200 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72327725200 IErMin= 8 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.259D-02-0.523D-02-0.211D-01-0.163D-01 0.767D-01 Coeff-Com: 0.347D+00 0.616D+00 Coeff: -0.970D-04 0.259D-02-0.523D-02-0.211D-01-0.163D-01 0.767D-01 Coeff: 0.347D+00 0.616D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=1.76D-07 DE=-8.23D-11 OVMax= 4.14D-07 Error on total polarization charges = 0.00969 SCF Done: E(RM062X) = -1403.72327725 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790934916D+03 PE=-6.847157841376D+03 EE= 2.271565154450D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.16 (included in total energy above) Leave Link 502 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 9366.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57949585D+02 Leave Link 801 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:27:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:27:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40755 LenP2D= 87827. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Thu Mar 1 18:27:35 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:27:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:31:24 2018, MaxMem= 3087007744 cpu: 2736.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.25507862D+00-3.26317084D-01 2.36994527D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000254601 -0.000235821 0.000097375 2 6 -0.000036255 -0.000034947 0.000046722 3 6 0.000012155 0.000062959 0.000025502 4 6 -0.000036540 -0.000100632 0.000072333 5 6 0.000064061 0.000089265 0.000033920 6 6 0.000016598 -0.000075196 0.000081354 7 6 0.000062944 0.000021543 0.000059459 8 8 -0.000155468 -0.000109710 -0.000118769 9 14 -0.000083722 0.000101786 -0.000146293 10 1 -0.000018625 -0.000021835 -0.000002465 11 6 0.000081468 -0.000111456 0.000095421 12 6 -0.000134002 0.000097841 -0.000011295 13 6 0.000024136 0.000007167 -0.000045013 14 6 0.000085097 -0.000020242 -0.000037671 15 6 0.000028320 0.000004591 -0.000038360 16 6 0.000149639 -0.000053789 -0.000027195 17 6 0.000090894 -0.000027782 -0.000027702 18 6 0.000153490 -0.000055256 -0.000020654 19 1 0.000007232 -0.000001697 -0.000003173 20 1 -0.000001745 0.000001756 -0.000003057 21 1 0.000016862 -0.000005969 -0.000002428 22 1 0.000007784 -0.000002484 -0.000001977 23 1 0.000017174 -0.000006946 -0.000002022 24 1 -0.000019258 0.000004316 -0.000000099 25 1 -0.000015587 0.000013626 -0.000003455 26 6 0.000071923 0.000005636 0.000058238 27 6 0.000007309 0.000152009 0.000006242 28 1 0.000008372 0.000003697 0.000004706 29 1 0.000000212 0.000010078 0.000000423 30 1 -0.000004478 -0.000015093 0.000008783 31 1 0.000014469 0.000007527 0.000006822 32 1 -0.000000292 -0.000005758 0.000007180 33 1 0.000007177 0.000020326 -0.000002105 34 1 0.000015711 -0.000001409 0.000005702 35 1 0.000015265 -0.000018965 0.000013762 36 1 0.000006677 0.000014617 0.000000218 37 1 0.000002374 -0.000011019 0.000008408 38 1 -0.000005925 0.000019046 -0.000000589 39 8 -0.000191566 0.000256763 -0.000131168 40 1 -0.000017070 0.000017509 -0.000007488 41 1 0.000007791 0.000003950 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256763 RMS 0.000068061 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:31:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 300 Point Number: 115 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.955731 -0.124824 -1.224629 2 6 1.911290 -0.356404 0.593660 3 6 2.998158 -0.778115 1.360311 4 6 0.698300 -0.108684 1.235114 5 6 2.872534 -0.949050 2.730949 6 6 0.567385 -0.288338 2.606009 7 6 1.655660 -0.706785 3.356647 8 8 -1.212960 -0.144902 -2.029983 9 14 -2.602739 0.639886 -1.670967 10 1 -0.343921 0.272159 -1.931960 11 6 1.943260 -1.887168 -1.852524 12 6 3.762939 0.092306 -1.620762 13 6 -2.796666 1.060752 0.129506 14 6 -3.332488 0.144535 1.039194 15 6 -2.374228 2.301858 0.610854 16 6 -3.442672 0.460195 2.386157 17 6 -2.474031 2.620146 1.959044 18 6 -3.010959 1.698210 2.846986 19 1 -3.677535 -0.820343 0.685512 20 1 -1.964450 3.036133 -0.075675 21 1 -3.867115 -0.256857 3.077734 22 1 -2.140201 3.586576 2.315006 23 1 -3.097351 1.945530 3.897800 24 1 3.824418 0.772042 -2.472480 25 1 4.292025 0.568445 -0.795234 26 6 3.190472 -2.018371 -2.729467 27 6 4.315705 -1.284525 -2.003296 28 1 1.560202 -0.841090 4.426640 29 1 3.953872 -0.975308 0.889947 30 1 -0.157448 0.229665 0.661279 31 1 3.436376 -3.064334 -2.919357 32 1 3.013976 -1.543411 -3.698661 33 1 4.585342 -1.846321 -1.105445 34 1 1.993060 -2.571324 -1.003792 35 1 1.019664 -2.087881 -2.393935 36 1 3.726090 -1.273404 3.312922 37 1 -0.385407 -0.090892 3.081183 38 1 5.214100 -1.199112 -2.616936 39 8 -3.810071 -0.400850 -2.046036 40 1 -3.655741 -1.006713 -2.774488 41 1 -2.677266 1.894401 -2.450402 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.36748 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. Point Number116 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:31:24 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.953176 -0.127123 -1.223662 2 6 0 1.910335 -0.357283 0.594819 3 6 0 2.998498 -0.776555 1.360983 4 6 0 0.697370 -0.111219 1.236955 5 6 0 2.874161 -0.946795 2.731814 6 6 0 0.567765 -0.290199 2.608072 7 6 0 1.657297 -0.706245 3.358205 8 8 0 -1.216019 -0.147146 -2.032298 9 14 0 -2.603636 0.641054 -1.672517 10 1 0 -0.345898 0.267303 -1.932413 11 6 0 1.945376 -1.889986 -1.850103 12 6 0 3.759548 0.094841 -1.621027 13 6 0 -2.796029 1.060957 0.128348 14 6 0 -3.330319 0.143996 1.038212 15 6 0 -2.373498 2.301952 0.609853 16 6 0 -3.438880 0.458844 2.385485 17 6 0 -2.471719 2.619456 1.958355 18 6 0 -3.007081 1.696792 2.846460 19 1 0 -3.675412 -0.820859 0.684488 20 1 0 -1.964890 3.036748 -0.076806 21 1 0 -3.862104 -0.258783 3.077213 22 1 0 -2.137836 3.585826 2.314432 23 1 0 -3.092202 1.943468 3.897530 24 1 0 3.818606 0.774333 -2.473109 25 1 0 4.287778 0.572862 -0.796035 26 6 0 3.192241 -2.018196 -2.727983 27 6 0 4.315934 -1.280643 -2.003182 28 1 0 1.562824 -0.840015 4.428353 29 1 0 3.954220 -0.972390 0.890062 30 1 0 -0.159380 0.225339 0.663543 31 1 0 3.440989 -3.063583 -2.917362 32 1 0 3.013581 -1.544407 -3.697352 33 1 0 4.587917 -1.841116 -1.105216 34 1 0 1.997956 -2.573303 -1.000859 35 1 0 1.021968 -2.093950 -2.390621 36 1 0 3.728702 -1.269241 3.313397 37 1 0 -0.385026 -0.094086 3.083799 38 1 0 5.213583 -1.193019 -2.617600 39 8 0 -3.813809 -0.396053 -2.048538 40 1 0 -3.660926 -1.001923 -2.777291 41 1 0 -2.675040 1.896548 -2.450679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833489 0.000000 3 C 2.862665 1.395312 0.000000 4 C 2.762597 1.394335 2.398593 0.000000 5 C 4.143171 2.417278 1.386946 2.769694 0.000000 6 C 4.077762 2.420781 2.774930 1.388810 2.401226 7 C 4.627790 2.796803 2.406795 2.403169 1.389599 8 O 3.270792 4.089008 5.447262 3.788187 6.329752 9 Si 4.642854 5.149119 6.526534 4.464032 7.205946 10 H 2.437958 3.444938 4.808439 3.358062 5.796363 11 C 1.870875 2.885836 3.558071 3.775110 4.769299 12 C 1.862833 2.921297 3.198579 4.193740 4.562471 13 C 5.078820 4.937495 6.202611 3.847966 6.554399 14 C 5.753686 5.283213 6.403556 4.040657 6.523318 15 C 5.289829 5.042121 6.236966 3.955614 6.526484 16 C 6.514873 5.699706 6.634429 4.330434 6.476901 17 C 6.103165 5.470155 6.466298 4.245012 6.472620 18 C 6.670585 5.785334 6.662662 4.425196 6.449084 19 H 5.983587 5.605668 6.708255 4.464307 6.863258 20 H 5.164940 5.194988 6.422129 4.327042 6.868287 21 H 7.234109 6.284348 7.090937 4.919057 6.780112 22 H 6.560525 5.907019 6.805980 4.781997 6.770448 23 H 7.481297 6.420805 7.136472 5.065694 6.731270 24 H 2.419415 3.786058 4.216407 4.928579 5.562866 25 H 2.474513 2.907212 2.852350 4.182350 4.093091 26 C 2.715588 3.929749 4.277715 5.057833 5.573011 27 C 2.742423 3.659113 3.647923 4.996003 4.960882 28 H 5.710155 3.879404 3.387322 3.386026 2.146916 29 H 3.030921 2.154759 1.083292 3.386594 2.135236 30 H 2.854587 2.151254 3.385618 1.084478 3.854090 31 H 3.702026 4.690669 4.871399 5.788113 6.059313 32 H 3.041759 4.587935 5.116305 5.636156 6.458387 33 H 3.145419 3.501617 3.121166 4.859492 4.296460 34 H 2.456714 2.732144 3.131723 3.572281 4.164867 35 H 2.469281 3.566239 4.440353 4.146793 5.566500 36 H 5.004182 3.395408 2.141929 3.852480 1.082799 37 H 4.901275 3.396023 3.857731 2.140725 3.387226 38 H 3.702628 4.682899 4.572654 6.035236 5.843779 39 O 5.831882 6.305130 7.627394 5.588052 8.239175 40 H 5.890430 6.544130 7.843725 5.991850 8.547551 41 H 5.198192 5.948149 7.339161 5.385436 8.107802 6 7 8 9 10 6 C 0.000000 7 C 1.386677 0.000000 8 O 4.973467 6.134008 0.000000 9 Si 5.408185 6.728963 1.635904 0.000000 10 H 4.664932 5.740316 0.968944 2.303175 0.000000 11 C 4.932794 5.348898 3.614568 5.208763 3.148112 12 C 5.312345 5.463877 4.998396 6.386791 4.120848 13 C 4.392011 5.778157 2.936722 1.859153 3.298448 14 C 4.224695 5.566112 3.739393 2.850121 4.212669 15 C 4.400359 5.731492 3.784019 2.832095 3.835893 16 C 4.082134 5.317390 4.982483 4.147073 5.314834 17 C 4.257545 5.483488 5.015593 4.136993 5.018945 18 C 4.096887 5.271896 5.514552 4.658165 5.653579 19 H 4.688958 5.966548 3.726048 2.973445 4.372405 20 H 4.969053 6.239354 3.810766 2.948498 3.705974 21 H 4.454753 5.544634 5.755113 4.995337 6.143030 22 H 4.736040 5.823605 5.803351 4.978395 5.679730 23 H 4.477425 5.465308 6.561523 5.741116 6.658825 24 H 6.125324 6.392776 5.137206 6.473322 4.229956 25 H 5.115791 5.080675 5.686698 6.947262 4.780761 26 C 6.192522 6.412406 4.839169 6.463575 4.286591 27 C 6.024401 6.011884 5.646960 7.189068 4.912619 28 H 2.146127 1.082606 7.066968 7.534824 6.732660 29 H 3.858110 3.382073 5.996047 7.223260 5.290956 30 H 2.139092 3.380735 2.919381 3.406521 2.602986 31 H 6.817440 6.936955 5.565668 7.198018 5.138622 32 H 6.878476 7.233458 4.755445 6.358405 4.205164 33 H 5.688187 5.458809 6.116754 7.628986 5.428832 34 H 4.503598 4.754303 4.156890 5.653128 3.798748 35 H 5.333549 5.947972 2.987813 4.597926 2.767043 36 H 3.383420 2.147019 7.367891 8.282939 6.817761 37 H 1.082861 2.149679 5.183416 5.299547 5.029364 38 H 7.050273 6.970966 6.540352 8.084919 5.788770 39 O 6.394795 7.698187 2.609738 1.637529 3.532694 40 H 6.884077 8.124976 2.695038 2.244496 3.648857 41 H 6.394420 7.699793 2.545677 1.478816 2.889280 11 12 13 14 15 11 C 0.000000 12 C 2.698746 0.000000 13 C 5.924800 6.853413 0.000000 14 C 6.349205 7.572330 1.397904 0.000000 15 C 6.502031 6.889297 1.396584 2.399119 0.000000 16 C 7.242059 8.246332 2.422904 1.387825 2.772175 17 C 7.372255 7.616714 2.425494 2.777005 1.388853 18 C 7.710351 8.265104 2.799457 2.405290 2.402094 19 H 6.257831 7.837891 2.150312 1.084046 3.384155 20 H 6.535096 6.618809 2.153284 3.387577 1.085535 21 H 7.788844 8.960361 3.402064 2.145356 3.855020 22 H 8.000031 7.902781 3.403989 3.859656 2.146965 23 H 8.550313 8.989904 3.882432 3.386812 3.384356 24 H 3.315979 1.091440 7.113587 7.989608 7.083815 25 H 3.558585 1.090020 7.160520 7.847534 7.024164 26 C 1.530288 2.451961 7.314314 7.836012 7.796299 27 C 2.452402 1.532176 7.785019 8.351338 8.025674 28 H 6.377131 6.503426 6.411188 6.033588 6.320406 29 H 3.519366 2.735406 7.090879 7.371077 7.130206 30 H 3.901668 4.538092 2.817199 3.194033 3.036038 31 H 2.180190 3.428936 8.073944 8.472646 8.662475 32 H 2.161669 2.748587 7.428019 8.094525 7.897286 33 H 2.745954 2.167991 8.029095 8.439989 8.280566 34 H 1.091284 3.256809 6.120886 6.319180 6.743302 35 H 1.089240 3.588513 5.556594 5.975592 6.313160 36 H 5.497937 5.119591 7.625384 7.550066 7.569638 37 H 5.744512 6.272843 3.985191 3.593864 3.976861 38 H 3.428701 2.183108 8.762107 9.388868 8.955170 39 O 5.953102 7.601281 2.810265 3.170716 4.052255 40 H 5.751431 7.589681 3.666915 3.997561 4.903653 41 H 6.003897 6.733379 2.713712 3.958938 3.101957 16 17 18 19 20 16 C 0.000000 17 C 2.405429 0.000000 18 C 1.389771 1.388039 0.000000 19 H 2.141723 3.861008 3.385167 0.000000 20 H 3.857605 2.138431 3.380403 4.287959 0.000000 21 H 1.082864 3.386632 2.146762 2.464937 4.940423 22 H 3.387592 1.082653 2.146413 4.943656 2.459556 23 H 2.147225 2.145312 1.082979 4.278467 4.273341 24 H 8.739369 7.912682 8.702801 8.287060 6.656547 25 H 8.356813 7.580634 8.230793 8.218687 6.758985 26 C 8.732413 8.691951 9.127274 7.761651 7.692672 27 C 9.078731 8.773640 9.274194 8.443730 7.861268 28 H 5.556743 5.860577 5.460934 6.438634 6.911622 29 H 7.677411 7.438769 7.707900 7.633905 7.214144 30 H 3.711432 3.571449 3.878105 3.668440 3.422281 31 H 9.373381 9.540946 9.872204 8.285306 8.631705 32 H 9.091104 8.911414 9.464418 8.029114 7.673364 33 H 9.050098 8.894977 9.263721 8.516253 8.233497 34 H 7.086637 7.463222 7.621415 6.172403 6.930418 35 H 7.016203 7.303125 7.617740 5.756946 6.371744 36 H 7.431120 7.443341 7.374697 7.869760 7.902659 37 H 3.181100 3.603362 3.184139 4.136609 4.720965 38 H 10.130382 9.723075 10.285245 9.489812 8.710743 39 O 4.531222 5.191309 5.384404 2.769304 4.369251 40 H 5.370047 6.079058 6.271934 3.466541 5.145875 41 H 5.102835 4.472529 5.311293 4.267824 2.727571 21 22 23 24 25 21 H 0.000000 22 H 4.282050 0.000000 23 H 2.472969 2.472722 0.000000 24 H 9.532403 8.142742 9.471599 0.000000 25 H 9.061692 7.748644 8.852809 1.753079 0.000000 26 C 9.303742 9.232591 9.954217 2.873240 3.412654 27 C 9.681679 9.163812 10.004687 2.165892 2.212120 28 H 5.620787 6.144234 5.449662 7.438067 6.059359 29 H 8.147869 7.740756 8.197509 3.792143 2.311274 30 H 4.446385 4.234690 4.691704 5.095523 4.693438 31 H 9.855810 10.134574 10.686248 3.881952 4.294277 32 H 9.737690 9.433872 10.350270 2.742881 3.811043 33 H 9.560300 9.294162 9.916389 3.050171 2.452136 34 H 7.505196 8.125934 8.384816 4.085211 3.896614 35 H 7.557724 8.023823 8.530415 4.006874 4.507783 36 H 7.661406 7.680226 7.562238 6.137420 4.537989 37 H 3.480983 4.148013 3.484622 7.021673 6.110076 38 H 10.755082 10.060103 11.012290 2.416052 2.700657 39 O 5.127816 6.140012 6.430381 7.733293 8.254894 40 H 5.904909 7.020890 7.317924 7.693570 8.341895 41 H 6.050799 5.084145 6.362074 6.589940 7.278106 26 27 28 29 30 26 C 0.000000 27 C 1.527091 0.000000 28 H 7.433455 7.009879 0.000000 29 H 3.842469 2.932016 4.272681 0.000000 30 H 5.269654 5.422899 4.274899 4.290404 0.000000 31 H 1.091134 2.186351 7.901347 4.374125 6.050003 32 H 1.093651 2.153116 8.284199 4.717666 5.676010 33 H 2.147706 1.092908 6.385435 2.266581 5.471341 34 H 2.171961 2.837013 5.715766 3.156814 3.905986 35 H 2.197644 3.414936 6.954372 4.540801 4.012804 36 H 6.111219 5.348924 2.473538 2.451843 4.936870 37 H 7.090546 7.027397 2.481604 4.940946 2.451650 38 H 2.186075 1.091312 7.943432 3.733412 6.453400 39 O 7.223415 8.177852 8.429436 8.325250 4.593077 40 H 6.928285 8.019178 8.901409 8.452265 5.060270 41 H 7.058832 7.692107 8.530496 7.958545 4.338187 31 32 33 34 35 31 H 0.000000 32 H 1.760385 0.000000 33 H 2.468550 3.047251 0.000000 34 H 2.448612 3.059607 2.693489 0.000000 35 H 2.658817 2.444599 3.798971 1.764587 0.000000 36 H 6.490363 7.052498 4.537558 4.827927 6.367290 37 H 7.711694 7.722562 6.732764 5.339433 5.995695 38 H 2.594409 2.475752 1.760340 3.854776 4.293348 39 O 7.778345 7.116920 8.577124 6.294017 5.136595 40 H 7.396435 6.759426 8.458338 6.135787 4.824057 41 H 7.888377 6.764228 8.278342 6.627099 5.440179 36 37 38 39 40 36 H 0.000000 37 H 4.284444 0.000000 38 H 6.114525 8.065855 0.000000 39 O 9.295283 6.179693 9.080352 0.000000 40 H 9.579904 6.775549 8.878002 0.959965 0.000000 41 H 9.179037 6.311674 8.473704 2.591241 3.078925 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3767105 0.1872446 0.1388243 Leave Link 202 at Thu Mar 1 18:31:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0692338288 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435666 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0664902622 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 392.229 Ang**2 GePol: Cavity volume = 493.235 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146081259 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.0518821363 Hartrees. Leave Link 301 at Thu Mar 1 18:31:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 18:31:28 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:31:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000109 0.000054 0.000040 Rot= 1.000000 0.000006 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18604092691 Leave Link 401 at Thu Mar 1 18:31:36 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 3130 1862. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-14 for 1059 993. E= -1403.72327267785 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72327267785 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.57D-04 OVMax= 9.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72329942491 Delta-E= -0.000026747064 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72329942491 IErMin= 2 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.00D-04 DE=-2.67D-05 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -1403.72330066244 Delta-E= -0.000001237529 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72330066244 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.431D+00 0.625D+00 Coeff: -0.561D-01 0.431D+00 0.625D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.08D-05 DE=-1.24D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 1.09D+00 8.03D-01 E= -1403.72330083902 Delta-E= -0.000000176584 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72330083902 IErMin= 4 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.867D-01 0.242D+00 0.843D+00 Coeff: 0.212D-02-0.867D-01 0.242D+00 0.843D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.89D-05 DE=-1.77D-07 OVMax= 3.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.10D+00 9.35D-01 9.79D-01 E= -1403.72330087111 Delta-E= -0.000000032087 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72330087111 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.545D-01 0.797D-01 0.353D+00 0.618D+00 Coeff: 0.307D-02-0.545D-01 0.797D-01 0.353D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=3.09D-06 DE=-3.21D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.10D+00 9.51D-01 1.01D+00 9.17D-01 E= -1403.72330087287 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72330087287 IErMin= 6 ErrMin= 6.68D-07 ErrMax= 6.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.106D-01-0.170D-02 0.223D-01 0.257D+00 0.732D+00 Coeff: 0.103D-02-0.106D-01-0.170D-02 0.223D-01 0.257D+00 0.732D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.12D-06 DE=-1.75D-09 OVMax= 4.92D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.10D+00 9.58D-01 1.01D+00 9.90D-01 CP: 9.92D-01 E= -1403.72330087318 Delta-E= -0.000000000312 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72330087318 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-04 0.381D-02-0.112D-01-0.410D-01 0.468D-02 0.277D+00 Coeff-Com: 0.766D+00 Coeff: -0.478D-04 0.381D-02-0.112D-01-0.410D-01 0.468D-02 0.277D+00 Coeff: 0.766D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.36D-07 DE=-3.12D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.91D-09 CP: 1.00D+00 1.10D+00 9.58D-01 1.02D+00 1.03D+00 CP: 1.08D+00 8.88D-01 E= -1403.72330087323 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72330087323 IErMin= 8 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04 0.259D-02-0.520D-02-0.212D-01-0.166D-01 0.766D-01 Coeff-Com: 0.348D+00 0.616D+00 Coeff: -0.973D-04 0.259D-02-0.520D-02-0.212D-01-0.166D-01 0.766D-01 Coeff: 0.348D+00 0.616D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=1.79D-07 DE=-5.09D-11 OVMax= 4.13D-07 Error on total polarization charges = 0.00968 SCF Done: E(RM062X) = -1403.72330087 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790867662D+03 PE=-6.847103745007D+03 EE= 2.271537694335D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.17 (included in total energy above) Leave Link 502 at Thu Mar 1 18:44:42 2018, MaxMem= 3087007744 cpu: 9361.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:44:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57906265D+02 Leave Link 801 at Thu Mar 1 18:44:42 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:44:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:44:43 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:44:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:44:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87837. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Thu Mar 1 18:45:03 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:45:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:48:52 2018, MaxMem= 3087007744 cpu: 2740.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.25960834D+00-3.26577913D-01 2.39200200D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000257372 -0.000239973 0.000099779 2 6 -0.000036960 -0.000035436 0.000047599 3 6 0.000011239 0.000061412 0.000025955 4 6 -0.000036623 -0.000099496 0.000074129 5 6 0.000063868 0.000088438 0.000034150 6 6 0.000017171 -0.000073499 0.000082886 7 6 0.000063347 0.000022273 0.000060646 8 8 -0.000154422 -0.000108066 -0.000120695 9 14 -0.000082012 0.000102375 -0.000146943 10 1 -0.000018712 -0.000021808 -0.000002517 11 6 0.000082826 -0.000113001 0.000097396 12 6 -0.000136214 0.000098122 -0.000011457 13 6 0.000025214 0.000006695 -0.000045190 14 6 0.000085614 -0.000020689 -0.000038242 15 6 0.000029401 0.000003966 -0.000038215 16 6 0.000149496 -0.000054145 -0.000027851 17 6 0.000091367 -0.000028329 -0.000027735 18 6 0.000153153 -0.000055744 -0.000021065 19 1 0.000007319 -0.000001715 -0.000003201 20 1 -0.000001596 0.000001715 -0.000003041 21 1 0.000016774 -0.000006010 -0.000002476 22 1 0.000007816 -0.000002535 -0.000001965 23 1 0.000017086 -0.000006968 -0.000002048 24 1 -0.000019546 0.000004408 0.000000053 25 1 -0.000015735 0.000013584 -0.000003352 26 6 0.000070571 0.000007402 0.000056383 27 6 0.000006142 0.000154180 0.000002993 28 1 0.000008447 0.000003803 0.000004743 29 1 0.000000178 0.000009796 0.000000354 30 1 -0.000004545 -0.000014928 0.000008880 31 1 0.000014437 0.000007852 0.000006440 32 1 -0.000000643 -0.000005638 0.000007325 33 1 0.000007303 0.000020634 -0.000002680 34 1 0.000016232 -0.000001158 0.000005551 35 1 0.000015317 -0.000019069 0.000014166 36 1 0.000006714 0.000014443 0.000000236 37 1 0.000002354 -0.000010750 0.000008622 38 1 -0.000006392 0.000019334 -0.000000906 39 8 -0.000189579 0.000257369 -0.000131322 40 1 -0.000016818 0.000017160 -0.000007793 41 1 0.000007782 0.000003998 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257372 RMS 0.000068398 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:48:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 300 Point Number: 116 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.953176 -0.127123 -1.223662 2 6 1.910335 -0.357283 0.594819 3 6 2.998498 -0.776555 1.360983 4 6 0.697370 -0.111219 1.236955 5 6 2.874161 -0.946795 2.731814 6 6 0.567765 -0.290199 2.608072 7 6 1.657297 -0.706245 3.358205 8 8 -1.216019 -0.147146 -2.032298 9 14 -2.603636 0.641054 -1.672517 10 1 -0.345898 0.267303 -1.932413 11 6 1.945376 -1.889986 -1.850103 12 6 3.759548 0.094841 -1.621027 13 6 -2.796029 1.060957 0.128348 14 6 -3.330319 0.143996 1.038212 15 6 -2.373498 2.301952 0.609853 16 6 -3.438880 0.458844 2.385485 17 6 -2.471719 2.619456 1.958355 18 6 -3.007081 1.696792 2.846460 19 1 -3.675412 -0.820859 0.684488 20 1 -1.964890 3.036748 -0.076806 21 1 -3.862104 -0.258783 3.077213 22 1 -2.137836 3.585826 2.314432 23 1 -3.092202 1.943468 3.897530 24 1 3.818606 0.774333 -2.473109 25 1 4.287778 0.572862 -0.796035 26 6 3.192241 -2.018196 -2.727983 27 6 4.315934 -1.280643 -2.003182 28 1 1.562824 -0.840015 4.428353 29 1 3.954220 -0.972390 0.890062 30 1 -0.159380 0.225339 0.663543 31 1 3.440989 -3.063583 -2.917362 32 1 3.013581 -1.544407 -3.697352 33 1 4.587917 -1.841116 -1.105216 34 1 1.997956 -2.573303 -1.000859 35 1 1.021968 -2.093950 -2.390621 36 1 3.728702 -1.269241 3.313397 37 1 -0.385026 -0.094086 3.083799 38 1 5.213583 -1.193019 -2.617600 39 8 -3.813809 -0.396053 -2.048538 40 1 -3.660926 -1.001923 -2.777291 41 1 -2.675040 1.896548 -2.450679 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.48393 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. Point Number117 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:48:54 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.950603 -0.129453 -1.222676 2 6 0 1.909365 -0.358172 0.595997 3 6 0 2.998814 -0.775040 1.361659 4 6 0 0.696445 -0.113716 1.238830 5 6 0 2.875773 -0.944570 2.732684 6 6 0 0.568161 -0.292011 2.610170 7 6 0 1.658940 -0.705689 3.359784 8 8 0 -1.219052 -0.149349 -2.034637 9 14 0 -2.604510 0.642224 -1.674070 10 1 0 -0.347861 0.262474 -1.932871 11 6 0 1.947514 -1.892823 -1.847649 12 6 0 3.756118 0.097377 -1.621292 13 6 0 -2.795369 1.061150 0.127191 14 6 0 -3.328146 0.143450 1.037220 15 6 0 -2.372745 2.302031 0.608859 16 6 0 -3.435108 0.457488 2.384798 17 6 0 -2.469403 2.618754 1.957668 18 6 0 -3.003224 1.695368 2.845925 19 1 0 -3.673280 -0.821385 0.683452 20 1 0 -1.965290 3.037346 -0.077921 21 1 0 -3.857127 -0.260711 3.076670 22 1 0 -2.135469 3.585061 2.313865 23 1 0 -3.087094 1.941403 3.897247 24 1 0 3.812735 0.776662 -2.473702 25 1 0 4.283498 0.577242 -0.796823 26 6 0 3.193970 -2.017977 -2.726548 27 6 0 4.316131 -1.276722 -2.003149 28 1 0 1.565459 -0.838914 4.430088 29 1 0 3.954525 -0.969557 0.890165 30 1 0 -0.161298 0.221077 0.665850 31 1 0 3.445577 -3.062764 -2.915476 32 1 0 3.013079 -1.545330 -3.696061 33 1 0 4.590515 -1.835892 -1.105105 34 1 0 2.002972 -2.575284 -0.997895 35 1 0 1.024277 -2.100087 -2.387205 36 1 0 3.731293 -1.265135 3.313868 37 1 0 -0.384613 -0.097196 3.086461 38 1 0 5.212994 -1.186847 -2.618390 39 8 0 -3.817494 -0.391269 -2.051039 40 1 0 -3.666033 -0.997161 -2.780074 41 1 0 -2.672825 1.898690 -2.450948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833463 0.000000 3 C 2.862571 1.395319 0.000000 4 C 2.762638 1.394334 2.398611 0.000000 5 C 4.143094 2.417279 1.386935 2.769727 0.000000 6 C 4.077778 2.420764 2.774918 1.388819 2.401232 7 C 4.627748 2.796783 2.406777 2.403180 1.389605 8 O 3.272062 4.092779 5.451303 3.792886 6.334613 9 Si 4.642014 5.150638 6.528516 4.466849 7.209084 10 H 2.437400 3.446077 4.809428 3.360325 5.797946 11 C 1.870848 2.885830 3.557292 3.775810 4.768679 12 C 1.862856 2.921369 3.198846 4.193621 4.562649 13 C 5.075818 4.936475 6.202263 3.848223 6.555407 14 C 5.748634 5.279946 6.401508 4.037836 6.522806 15 C 5.287530 5.041162 6.236082 3.956341 6.526714 16 C 6.508782 5.694603 6.630331 4.325419 6.474103 17 C 6.099482 5.467161 6.463317 4.243315 6.470613 18 C 6.665124 5.780375 6.658109 4.420757 6.445518 19 H 5.978307 5.602512 6.706635 4.461361 6.863281 20 H 5.164620 5.195831 6.422539 4.329880 6.869574 21 H 7.227124 6.278190 7.085882 4.912666 6.776277 22 H 6.557493 5.904307 6.802797 4.780836 6.767977 23 H 7.475322 6.414897 7.130677 5.060224 6.726131 24 H 2.419431 3.785989 4.216662 4.928176 5.563002 25 H 2.474504 2.907138 2.852740 4.181896 4.093290 26 C 2.715532 3.929945 4.277431 5.058464 5.572851 27 C 2.742460 3.659483 3.648142 4.996512 4.961156 28 H 5.710114 3.879386 3.387306 3.386034 2.146920 29 H 3.030771 2.154763 1.083295 3.386608 2.135230 30 H 2.854737 2.151291 3.385661 1.084488 3.854132 31 H 3.702004 4.690971 4.871053 5.789030 6.059137 32 H 3.041578 4.587951 5.116061 5.636440 6.458214 33 H 3.145615 3.502281 3.121513 4.860421 4.296908 34 H 2.456696 2.732186 3.130507 3.573411 4.163920 35 H 2.469334 3.566111 4.439429 4.147442 5.565656 36 H 5.004085 3.395412 2.141924 3.852512 1.082798 37 H 4.901320 3.396006 3.857719 2.140725 3.387229 38 H 3.702607 4.683263 4.573070 6.035641 5.844253 39 O 5.833153 6.309106 7.632552 5.592489 8.245604 40 H 5.892793 6.549140 7.850062 5.996940 8.555028 41 H 5.195970 5.947586 7.338412 5.386671 8.108089 6 7 8 9 10 6 C 0.000000 7 C 1.386668 0.000000 8 O 4.978827 6.139392 0.000000 9 Si 5.412333 6.733020 1.635876 0.000000 10 H 4.667523 5.742542 0.968983 2.302966 0.000000 11 C 4.933291 5.348824 3.619641 5.213205 3.149811 12 C 5.312247 5.463899 4.998405 6.384139 4.119100 13 C 4.394265 5.780333 2.936594 1.859158 3.297277 14 C 4.224335 5.566540 3.737689 2.850179 4.209241 15 C 4.402639 5.733102 3.785280 2.832038 3.836710 16 C 4.079056 5.315346 4.981020 4.147099 5.311440 17 C 4.257359 5.482797 5.016400 4.136961 5.018894 18 C 4.093903 5.269240 5.514176 4.658159 5.651640 19 H 4.688529 5.967303 3.723289 2.973606 4.367873 20 H 4.972809 6.242049 3.813218 2.948373 3.709021 21 H 4.449918 5.541223 5.753025 4.995385 6.138744 22 H 4.735938 5.822545 5.804749 4.978345 5.680660 23 H 4.472762 5.460843 6.561104 5.741109 6.656763 24 H 6.124955 6.392633 5.135090 6.468269 4.226989 25 H 5.115362 5.080512 5.686666 6.943950 4.779034 26 C 6.193092 6.412632 4.842032 6.465814 4.286600 27 C 6.024919 6.012304 5.648912 7.189292 4.911912 28 H 2.146115 1.082607 7.072600 7.539440 6.735065 29 H 3.858101 3.382064 5.999426 7.224547 5.291310 30 H 2.139100 3.380745 2.923815 3.409088 2.605739 31 H 6.818310 6.937345 5.569796 7.202192 5.139347 32 H 6.878733 7.233508 4.756051 6.358549 4.203916 33 H 5.689127 5.459554 6.120419 7.631065 5.429170 34 H 4.504459 4.754273 4.164305 5.660252 3.801771 35 H 5.333942 5.947691 2.993694 4.604011 2.769634 36 H 3.383425 2.147030 7.372748 8.286130 6.819191 37 H 1.082860 2.149670 5.188898 5.304464 5.032337 38 H 7.050747 6.971468 6.541283 8.083972 5.787363 39 O 6.400836 7.705011 2.609731 1.637542 3.532662 40 H 6.890600 8.132537 2.694843 2.244473 3.648932 41 H 6.396724 7.701402 2.545827 1.478822 2.889821 11 12 13 14 15 11 C 0.000000 12 C 2.698737 0.000000 13 C 5.926287 6.848944 0.000000 14 C 6.348343 7.566810 1.397919 0.000000 15 C 6.503527 6.884551 1.396568 2.399117 0.000000 16 C 7.239488 8.239670 2.422904 1.387814 2.772168 17 C 7.371833 7.610743 2.425496 2.777012 1.388864 18 C 7.708083 8.258227 2.799456 2.405294 2.402085 19 H 6.256818 7.832747 2.150370 1.084055 3.384182 20 H 6.538236 6.615128 2.153242 3.387558 1.085529 21 H 7.785021 8.953244 3.402069 2.145349 3.855014 22 H 7.999760 7.896848 3.403989 3.859662 2.146977 23 H 8.547069 8.982442 3.882432 3.386813 3.384353 24 H 3.316194 1.091438 7.107222 7.982462 7.077364 25 H 3.558409 1.090022 7.155301 7.841493 7.018291 26 C 1.530288 2.452004 7.314166 7.834265 7.795879 27 C 2.452368 1.532181 7.783150 8.348395 8.023162 28 H 6.377042 6.503447 6.414202 6.035227 6.322720 29 H 3.517974 2.735897 7.089920 7.368698 7.128588 30 H 3.902991 4.537893 2.816773 3.189494 3.037124 31 H 2.180186 3.428971 8.075512 8.472717 8.663419 32 H 2.161668 2.748683 7.426241 8.091172 7.895671 33 H 2.745918 2.167993 8.028866 8.438752 8.279316 34 H 1.091288 3.256572 6.124830 6.320920 6.746611 35 H 1.089241 3.588653 5.559253 5.975260 6.316233 36 H 5.497010 5.119850 7.626522 7.550028 7.569745 37 H 5.745305 6.272675 3.988833 3.594675 3.980888 38 H 3.428674 2.183099 8.759314 9.385321 8.951583 39 O 5.960818 7.601518 2.810506 3.172181 4.051694 40 H 5.760515 7.591385 3.667000 3.998361 4.903277 41 H 6.007252 6.727880 2.713539 3.959499 3.100831 16 17 18 19 20 16 C 0.000000 17 C 2.405430 0.000000 18 C 1.389787 1.388022 0.000000 19 H 2.141687 3.861023 3.385160 0.000000 20 H 3.857592 2.138451 3.380397 4.287974 0.000000 21 H 1.082865 3.386629 2.146774 2.464883 4.940412 22 H 3.387595 1.082653 2.146398 4.943670 2.459592 23 H 2.147235 2.145300 1.082980 4.278445 4.273348 24 H 8.731444 7.905416 8.694811 8.280205 6.651017 25 H 8.349487 7.573419 8.222903 8.213263 6.753983 26 C 8.729173 8.689934 9.123957 7.760094 7.693470 27 C 9.074319 8.769623 9.269293 8.441318 7.859640 28 H 5.556036 5.860755 5.459398 6.440650 6.914747 29 H 7.673139 7.435213 7.703057 7.632044 7.213645 30 H 3.705200 3.570014 3.873345 3.663476 3.426216 31 H 9.371707 9.540135 9.870187 8.285782 8.633686 32 H 9.086652 8.908527 9.460211 8.025686 7.673071 33 H 9.047079 8.891957 9.259876 8.515778 8.232990 34 H 7.086115 7.464283 7.620723 6.174377 6.935061 35 H 7.014222 7.304189 7.616554 5.755958 6.376795 36 H 7.428856 7.441271 7.371382 7.870433 7.903584 37 H 3.178918 3.605122 3.182493 4.136935 4.726225 38 H 10.125482 9.718134 10.279695 9.486917 8.707786 39 O 4.532468 5.191081 5.384919 2.771866 4.367980 40 H 5.370776 6.078895 6.272232 3.467991 5.145036 41 H 5.103193 4.471663 5.311061 4.268979 2.725509 21 22 23 24 25 21 H 0.000000 22 H 4.282048 0.000000 23 H 2.472975 2.472711 0.000000 24 H 9.524156 8.135664 9.463258 0.000000 25 H 9.054053 7.741221 8.844256 1.753085 0.000000 26 C 9.299639 9.230532 9.950031 2.873466 3.412634 27 C 9.676724 9.159514 9.998938 2.165921 2.212119 28 H 5.618763 6.143845 5.446131 7.437919 6.059194 29 H 8.142799 7.736892 8.191498 3.792754 2.312302 30 H 4.438842 4.234347 4.686335 5.094938 4.692811 31 H 9.853263 10.133492 10.683196 3.882160 4.294234 32 H 9.732413 9.431207 10.345422 2.743221 3.811149 33 H 9.556730 9.290584 9.911467 3.050154 2.452042 34 H 7.503338 8.126764 8.382819 4.085191 3.896107 35 H 7.554160 8.025270 8.528268 4.007327 4.507763 36 H 7.658280 7.677455 7.557289 6.137714 4.538399 37 H 3.476375 4.149870 3.480900 7.021166 6.109503 38 H 10.749815 10.054758 11.005950 2.415994 2.700755 39 O 5.129524 6.139446 6.430937 7.730660 8.254523 40 H 5.905957 7.020513 7.318261 7.692352 8.343086 41 H 6.051458 5.082917 6.361842 6.581941 7.271368 26 27 28 29 30 26 C 0.000000 27 C 1.527092 0.000000 28 H 7.433685 7.010307 0.000000 29 H 3.841646 2.931958 4.272675 0.000000 30 H 5.270631 5.423498 4.274898 4.290445 0.000000 31 H 1.091137 2.186356 7.901750 4.373037 6.051368 32 H 1.093650 2.153147 8.284257 4.717129 5.676542 33 H 2.147689 1.092904 6.386179 2.266302 5.472397 34 H 2.171937 2.836812 5.715715 3.154630 3.907908 35 H 2.197605 3.414928 6.954058 4.539341 4.014292 36 H 6.110820 5.349098 2.473549 2.451843 4.936911 37 H 7.091314 7.027974 2.481585 4.940936 2.451637 38 H 2.186077 1.091312 7.943966 3.733754 6.453797 39 O 7.229324 8.181820 8.436918 8.330029 4.596111 40 H 6.935747 8.024756 8.909545 8.458388 5.063761 41 H 7.059428 7.689556 8.532654 7.956862 4.340114 31 32 33 34 35 31 H 0.000000 32 H 1.760390 0.000000 33 H 2.468510 3.047257 0.000000 34 H 2.448645 3.059611 2.693246 0.000000 35 H 2.658667 2.444625 3.798899 1.764607 0.000000 36 H 6.489825 7.052194 4.537770 4.826478 6.366107 37 H 7.712859 7.722953 6.733810 5.340735 5.996463 38 H 2.594434 2.475784 1.760332 3.854608 4.293344 39 O 7.786934 7.120020 8.583493 6.305305 5.145466 40 H 7.406757 6.763880 8.466379 6.148517 4.834232 41 H 7.890922 6.763216 8.277349 6.632563 5.446361 36 37 38 39 40 36 H 0.000000 37 H 4.284447 0.000000 38 H 6.115002 8.066342 0.000000 39 O 9.302154 6.185876 9.083202 0.000000 40 H 9.587929 6.781879 8.882525 0.959967 0.000000 41 H 9.179087 6.315250 8.469635 2.591160 3.079081 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3764192 0.1873416 0.1388317 Leave Link 202 at Thu Mar 1 18:48:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0438155376 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435690 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0410719685 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 392.262 Ang**2 GePol: Cavity volume = 493.277 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146118337 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.0264601348 Hartrees. Leave Link 301 at Thu Mar 1 18:48:54 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40756 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 18:48:57 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:48:58 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000109 0.000055 0.000040 Rot= 1.000000 0.000004 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18606388480 Leave Link 401 at Thu Mar 1 18:49:06 2018, MaxMem= 3087007744 cpu: 88.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 7.12D-15 for 1561 1031. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-15 for 1053 991. E= -1403.72329648296 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72329648296 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.54D-04 OVMax= 9.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72332314464 Delta-E= -0.000026661682 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72332314464 IErMin= 2 ErrMin= 3.41D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.99D-04 DE=-2.67D-05 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.09D+00 E= -1403.72332437246 Delta-E= -0.000001227817 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72332437246 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.433D+00 0.624D+00 Coeff: -0.562D-01 0.433D+00 0.624D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.02D-05 DE=-1.23D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.06D-07 CP: 1.00D+00 1.09D+00 8.02D-01 E= -1403.72332454966 Delta-E= -0.000000177205 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72332454966 IErMin= 4 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.863D-01 0.240D+00 0.844D+00 Coeff: 0.210D-02-0.863D-01 0.240D+00 0.844D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=1.84D-05 DE=-1.77D-07 OVMax= 3.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.10D+00 9.34D-01 9.81D-01 E= -1403.72332458124 Delta-E= -0.000000031579 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72332458124 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.545D-01 0.795D-01 0.355D+00 0.617D+00 Coeff: 0.306D-02-0.545D-01 0.795D-01 0.355D+00 0.617D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=3.11D-06 DE=-3.16D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.10D+00 9.50D-01 1.01D+00 9.17D-01 E= -1403.72332458318 Delta-E= -0.000000001941 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72332458318 IErMin= 6 ErrMin= 6.61D-07 ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.106D-01-0.164D-02 0.224D-01 0.255D+00 0.734D+00 Coeff: 0.103D-02-0.106D-01-0.164D-02 0.224D-01 0.255D+00 0.734D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.14D-06 DE=-1.94D-09 OVMax= 4.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.10D+00 9.56D-01 1.02D+00 9.91D-01 CP: 9.93D-01 E= -1403.72332458338 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72332458338 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.381D-02-0.112D-01-0.412D-01 0.422D-02 0.278D+00 Coeff-Com: 0.767D+00 Coeff: -0.483D-04 0.381D-02-0.112D-01-0.412D-01 0.422D-02 0.278D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.43D-07 DE=-1.98D-10 OVMax= 2.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.90D-09 CP: 1.00D+00 1.10D+00 9.56D-01 1.02D+00 1.03D+00 CP: 1.09D+00 8.88D-01 E= -1403.72332458346 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72332458346 IErMin= 8 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-04 0.260D-02-0.517D-02-0.214D-01-0.168D-01 0.766D-01 Coeff-Com: 0.349D+00 0.615D+00 Coeff: -0.976D-04 0.260D-02-0.517D-02-0.214D-01-0.168D-01 0.766D-01 Coeff: 0.349D+00 0.615D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=1.81D-07 DE=-8.19D-11 OVMax= 4.13D-07 Error on total polarization charges = 0.00968 SCF Done: E(RM062X) = -1403.72332458 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790804915D+03 PE=-6.847051994866D+03 EE= 2.271511405233D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.17 (included in total energy above) Leave Link 502 at Thu Mar 1 19:02:17 2018, MaxMem= 3087007744 cpu: 9412.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:02:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57858248D+02 Leave Link 801 at Thu Mar 1 19:02:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:02:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:02:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:02:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:02:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40756 LenP2D= 87836. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Thu Mar 1 19:02:39 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:02:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:06:27 2018, MaxMem= 3087007744 cpu: 2726.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.26414981D+00-3.26853631D-01 2.41445277D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260068 -0.000243846 0.000102114 2 6 -0.000037641 -0.000035966 0.000048438 3 6 0.000010458 0.000059826 0.000026376 4 6 -0.000036558 -0.000098330 0.000075881 5 6 0.000063726 0.000087532 0.000034313 6 6 0.000017851 -0.000071826 0.000084425 7 6 0.000063860 0.000023032 0.000061781 8 8 -0.000153721 -0.000106592 -0.000122357 9 14 -0.000080432 0.000102864 -0.000147640 10 1 -0.000018582 -0.000021667 -0.000002547 11 6 0.000083946 -0.000114329 0.000099159 12 6 -0.000138203 0.000098528 -0.000011481 13 6 0.000026139 0.000006265 -0.000045381 14 6 0.000086088 -0.000021072 -0.000038743 15 6 0.000030364 0.000003396 -0.000038135 16 6 0.000149331 -0.000054524 -0.000028511 17 6 0.000091808 -0.000028886 -0.000027796 18 6 0.000152842 -0.000056205 -0.000021442 19 1 0.000007370 -0.000001728 -0.000003270 20 1 -0.000001462 0.000001682 -0.000003034 21 1 0.000016708 -0.000006048 -0.000002535 22 1 0.000007858 -0.000002593 -0.000001957 23 1 0.000017007 -0.000006993 -0.000002074 24 1 -0.000019809 0.000004540 0.000000172 25 1 -0.000015856 0.000013543 -0.000003241 26 6 0.000069180 0.000009105 0.000054531 27 6 0.000005045 0.000156165 -0.000000129 28 1 0.000008529 0.000003907 0.000004775 29 1 0.000000141 0.000009504 0.000000268 30 1 -0.000004563 -0.000014782 0.000009004 31 1 0.000014375 0.000008139 0.000006087 32 1 -0.000000988 -0.000005502 0.000007448 33 1 0.000007368 0.000020919 -0.000003250 34 1 0.000016682 -0.000000876 0.000005403 35 1 0.000015483 -0.000019240 0.000014625 36 1 0.000006757 0.000014265 0.000000235 37 1 0.000002283 -0.000010470 0.000008827 38 1 -0.000006824 0.000019607 -0.000001211 39 8 -0.000187692 0.000257593 -0.000131716 40 1 -0.000016574 0.000017025 -0.000007826 41 1 0.000007774 0.000004037 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260068 RMS 0.000068717 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:06:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 300 Point Number: 117 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.950603 -0.129453 -1.222676 2 6 1.909365 -0.358172 0.595997 3 6 2.998814 -0.775040 1.361659 4 6 0.696445 -0.113716 1.238830 5 6 2.875773 -0.944570 2.732684 6 6 0.568161 -0.292011 2.610170 7 6 1.658940 -0.705689 3.359784 8 8 -1.219052 -0.149349 -2.034637 9 14 -2.604510 0.642224 -1.674070 10 1 -0.347861 0.262474 -1.932871 11 6 1.947514 -1.892823 -1.847649 12 6 3.756118 0.097377 -1.621292 13 6 -2.795369 1.061150 0.127191 14 6 -3.328146 0.143450 1.037220 15 6 -2.372745 2.302031 0.608859 16 6 -3.435108 0.457488 2.384798 17 6 -2.469403 2.618754 1.957668 18 6 -3.003224 1.695368 2.845925 19 1 -3.673280 -0.821385 0.683452 20 1 -1.965290 3.037346 -0.077921 21 1 -3.857127 -0.260711 3.076670 22 1 -2.135469 3.585061 2.313865 23 1 -3.087094 1.941403 3.897247 24 1 3.812735 0.776662 -2.473702 25 1 4.283498 0.577242 -0.796823 26 6 3.193970 -2.017977 -2.726548 27 6 4.316131 -1.276722 -2.003149 28 1 1.565459 -0.838914 4.430088 29 1 3.954525 -0.969557 0.890165 30 1 -0.161298 0.221077 0.665850 31 1 3.445577 -3.062764 -2.915476 32 1 3.013079 -1.545330 -3.696061 33 1 4.590515 -1.835892 -1.105105 34 1 2.002972 -2.575284 -0.997895 35 1 1.024277 -2.100087 -2.387205 36 1 3.731293 -1.265135 3.313868 37 1 -0.384613 -0.097196 3.086461 38 1 5.212994 -1.186847 -2.618390 39 8 -3.817494 -0.391269 -2.051039 40 1 -3.666033 -0.997161 -2.780074 41 1 -2.672825 1.898690 -2.450948 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.60038 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. Point Number118 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:06:28 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.948014 -0.131810 -1.221669 2 6 0 1.908383 -0.359071 0.597194 3 6 0 2.999107 -0.773570 1.362338 4 6 0 0.695529 -0.116177 1.240738 5 6 0 2.877375 -0.942376 2.733558 6 6 0 0.568574 -0.293776 2.612302 7 6 0 1.660591 -0.705117 3.361382 8 8 0 -1.222062 -0.151515 -2.036998 9 14 0 -2.605364 0.643393 -1.675626 10 1 0 -0.349810 0.257673 -1.933336 11 6 0 1.949671 -1.895675 -1.845164 12 6 0 3.752653 0.099916 -1.621556 13 6 0 -2.794691 1.061331 0.126032 14 6 0 -3.325971 0.142896 1.036218 15 6 0 -2.371971 2.302097 0.607870 16 6 0 -3.431352 0.456128 2.384097 17 6 0 -2.467086 2.618040 1.956982 18 6 0 -2.999386 1.693938 2.845381 19 1 0 -3.671140 -0.821917 0.682403 20 1 0 -1.965656 3.037926 -0.079024 21 1 0 -3.852181 -0.262640 3.076104 22 1 0 -2.133099 3.584283 2.313302 23 1 0 -3.082023 1.939336 3.896951 24 1 0 3.806807 0.779030 -2.474259 25 1 0 4.279187 0.581584 -0.797595 26 6 0 3.195660 -2.017715 -2.725161 27 6 0 4.316296 -1.272765 -2.003195 28 1 0 1.568112 -0.837788 4.431842 29 1 0 3.954791 -0.966809 0.890256 30 1 0 -0.163199 0.216876 0.668201 31 1 0 3.450138 -3.061881 -2.913695 32 1 0 3.012476 -1.546182 -3.694785 33 1 0 4.593134 -1.830648 -1.105109 34 1 0 2.008102 -2.577262 -0.994902 35 1 0 1.026590 -2.106285 -2.383694 36 1 0 3.733865 -1.261086 3.314332 37 1 0 -0.384169 -0.100226 3.089170 38 1 0 5.212334 -1.180602 -2.619299 39 8 0 -3.821131 -0.386498 -2.053541 40 1 0 -3.671060 -0.992432 -2.782831 41 1 0 -2.670620 1.900826 -2.451213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833435 0.000000 3 C 2.862472 1.395326 0.000000 4 C 2.762682 1.394332 2.398630 0.000000 5 C 4.143013 2.417280 1.386924 2.769760 0.000000 6 C 4.077796 2.420746 2.774906 1.388829 2.401239 7 C 4.627705 2.796763 2.406759 2.403191 1.389610 8 O 3.273306 4.096552 5.455338 3.797625 6.339484 9 Si 4.641149 5.152141 6.530475 4.469677 7.212211 10 H 2.436834 3.447230 4.810424 3.362624 5.799547 11 C 1.870820 2.885822 3.556474 3.776543 4.768030 12 C 1.862882 2.921448 3.199131 4.193499 4.562840 13 C 5.072783 4.935427 6.201887 3.848470 6.556398 14 C 5.743556 5.276663 6.399443 4.035022 6.522290 15 C 5.285204 5.040174 6.235177 3.957035 6.526928 16 C 6.502677 5.689494 6.626233 4.320411 6.471320 17 C 6.095786 5.464150 6.460332 4.241589 6.468608 18 C 6.659656 5.775412 6.653566 4.416310 6.441970 19 H 5.972992 5.599336 6.704987 4.458431 6.863294 20 H 5.164269 5.196637 6.422920 4.332671 6.870835 21 H 7.220127 6.272033 7.080833 4.906290 6.772467 22 H 6.554453 5.901579 6.799614 4.779637 6.765508 23 H 7.469350 6.408995 7.124904 5.054750 6.721024 24 H 2.419447 3.785910 4.216922 4.927743 5.563133 25 H 2.474497 2.907057 2.853131 4.181420 4.093479 26 C 2.715464 3.930169 4.277169 5.059136 5.572726 27 C 2.742503 3.659906 3.648424 4.997075 4.961501 28 H 5.710072 3.879366 3.387289 3.386041 2.146923 29 H 3.030611 2.154766 1.083298 3.386621 2.135225 30 H 2.854893 2.151327 3.385704 1.084498 3.854174 31 H 3.701978 4.691326 4.870755 5.790022 6.059029 32 H 3.041353 4.587956 5.115819 5.636714 6.458052 33 H 3.145838 3.503036 3.121959 4.861454 4.297467 34 H 2.456678 2.732231 3.129213 3.574615 4.162920 35 H 2.469387 3.565952 4.438436 4.148088 5.564743 36 H 5.003982 3.395417 2.141920 3.852545 1.082798 37 H 4.901368 3.395988 3.857706 2.140725 3.387233 38 H 3.702582 4.683677 4.573563 6.036092 5.844815 39 O 5.834373 6.313041 7.637650 5.596924 8.251988 40 H 5.895073 6.554076 7.856301 6.002002 8.562422 41 H 5.193763 5.947032 7.337668 5.387927 8.108384 6 7 8 9 10 6 C 0.000000 7 C 1.386659 0.000000 8 O 4.984236 6.144808 0.000000 9 Si 5.416502 6.737084 1.635846 0.000000 10 H 4.670156 5.744799 0.969022 2.302763 0.000000 11 C 4.933813 5.348749 3.624746 5.217657 3.151554 12 C 5.312147 5.463925 4.998360 6.381432 4.117317 13 C 4.396521 5.782505 2.936470 1.859163 3.296105 14 C 4.224003 5.566984 3.736009 2.850240 4.205824 15 C 4.404896 5.734695 3.786532 2.831982 3.837517 16 C 4.076008 5.313329 4.979586 4.147128 5.308062 17 C 4.257152 5.482100 5.017210 4.136930 5.018841 18 C 4.090926 5.266603 5.513819 4.658154 5.649713 19 H 4.688136 5.968076 3.720560 2.973770 4.363352 20 H 4.976524 6.244712 3.815642 2.948246 3.712040 21 H 4.445128 5.537854 5.750973 4.995436 6.134478 22 H 4.735797 5.821469 5.806142 4.978295 5.681584 23 H 4.468105 5.456404 6.560706 5.741105 6.654715 24 H 6.124555 6.392468 5.132898 6.463138 4.223965 25 H 5.114909 5.080328 5.686589 6.940590 4.777283 26 C 6.193711 6.412905 4.844846 6.467990 4.286575 27 C 6.025501 6.012793 5.650819 7.189461 4.911178 28 H 2.146102 1.082608 7.078272 7.544068 6.737504 29 H 3.858093 3.382055 6.002777 7.225796 5.291656 30 H 2.139109 3.380755 2.928311 3.411687 2.608541 31 H 6.819271 6.937824 5.573893 7.206315 5.140053 32 H 6.878992 7.233566 4.756540 6.358566 4.202566 33 H 5.690184 5.460418 6.124084 7.633134 5.429525 34 H 4.505382 4.754251 4.171831 5.667457 3.804899 35 H 5.334318 5.947363 2.999627 4.610117 2.772290 36 H 3.383431 2.147040 7.377608 8.289303 6.820635 37 H 1.082859 2.149660 5.194449 5.309421 5.035359 38 H 7.051284 6.972051 6.542136 8.082937 5.785898 39 O 6.406887 7.711821 2.609722 1.637555 3.532630 40 H 6.897107 8.140050 2.694625 2.244446 3.648987 41 H 6.399050 7.703024 2.545977 1.478828 2.890382 11 12 13 14 15 11 C 0.000000 12 C 2.698727 0.000000 13 C 5.927770 6.844421 0.000000 14 C 6.347482 7.561252 1.397934 0.000000 15 C 6.505017 6.879750 1.396553 2.399114 0.000000 16 C 7.236922 8.232987 2.422904 1.387803 2.772160 17 C 7.371409 7.604738 2.425499 2.777017 1.388874 18 C 7.705822 8.251332 2.799455 2.405298 2.402075 19 H 6.255802 7.827561 2.150427 1.084063 3.384208 20 H 6.541365 6.611382 2.153201 3.387539 1.085523 21 H 7.781206 8.946115 3.402074 2.145342 3.855007 22 H 7.999487 7.890881 3.403989 3.859667 2.146989 23 H 8.543836 8.974975 3.882432 3.386813 3.384350 24 H 3.316438 1.091435 7.100774 7.975252 7.070824 25 H 3.558209 1.090024 7.150034 7.835415 7.012374 26 C 1.530287 2.452049 7.313968 7.832488 7.795407 27 C 2.452327 1.532186 7.781243 8.345440 8.020612 28 H 6.376953 6.503472 6.417219 6.036890 6.325021 29 H 3.516507 2.736414 7.088927 7.366291 7.126949 30 H 3.904368 4.537683 2.816345 3.184970 3.038167 31 H 2.180183 3.429008 8.077048 8.472783 8.664331 32 H 2.161666 2.748778 7.424349 8.087724 7.893944 33 H 2.745871 2.167996 8.028649 8.437557 8.278077 34 H 1.091293 3.256291 6.128839 6.322740 6.749967 35 H 1.089243 3.588816 5.561897 5.974897 6.319296 36 H 5.496040 5.120125 7.627642 7.549984 7.569838 37 H 5.746138 6.272503 3.992495 3.595541 3.984892 38 H 3.428641 2.183090 8.756457 9.381742 8.947932 39 O 5.968516 7.601672 2.810753 3.173650 4.051138 40 H 5.769548 7.592977 3.667077 3.999149 4.902898 41 H 6.010641 6.722355 2.713363 3.960047 3.099709 16 17 18 19 20 16 C 0.000000 17 C 2.405431 0.000000 18 C 1.389802 1.388006 0.000000 19 H 2.141650 3.861037 3.385153 0.000000 20 H 3.857579 2.138471 3.380392 4.287988 0.000000 21 H 1.082866 3.386626 2.146786 2.464827 4.940400 22 H 3.387599 1.082653 2.146384 4.943684 2.459628 23 H 2.147245 2.145289 1.082981 4.278423 4.273354 24 H 8.723466 7.898075 8.686766 8.273285 6.645382 25 H 8.342141 7.566177 8.215000 8.207795 6.748927 26 C 8.725922 8.687886 9.120631 7.758503 7.694201 27 C 9.069921 8.765594 9.264407 8.438889 7.857952 28 H 5.555369 5.860929 5.457887 6.442694 6.917845 29 H 7.668861 7.431658 7.698225 7.630139 7.213120 30 H 3.698968 3.568534 3.868564 3.658544 3.430090 31 H 9.370053 9.539315 9.868188 8.286251 8.635614 32 H 9.082124 8.905550 9.455932 8.022160 7.672651 33 H 9.044130 8.888978 9.256103 8.515337 8.232472 34 H 7.085672 7.465392 7.620096 6.176437 6.939735 35 H 7.012207 7.305237 7.615340 5.754930 6.381845 36 H 7.426608 7.439208 7.368091 7.871088 7.904487 37 H 3.176788 3.606849 3.180852 4.137336 4.731443 38 H 10.120581 9.713162 10.274145 9.483986 8.704741 39 O 4.533716 5.190856 5.385436 2.774433 4.366714 40 H 5.371493 6.078725 6.272520 3.469427 5.144198 41 H 5.103537 4.470794 5.310819 4.270119 2.723463 21 22 23 24 25 21 H 0.000000 22 H 4.282047 0.000000 23 H 2.472980 2.472701 0.000000 24 H 9.515867 8.128510 9.454873 0.000000 25 H 9.046403 7.733776 8.835704 1.753092 0.000000 26 C 9.295538 9.228443 9.945849 2.873714 3.412608 27 C 9.671797 9.155204 9.993220 2.165951 2.212116 28 H 5.616796 6.143442 5.442635 7.437748 6.059007 29 H 8.137727 7.733039 8.185514 3.793391 2.313351 30 H 4.431312 4.233945 4.680943 5.094313 4.692160 31 H 9.850752 10.132400 10.680178 3.882385 4.294186 32 H 9.727073 9.428453 10.340513 2.743584 3.811253 33 H 9.553247 9.287046 9.906634 3.050132 2.451936 34 H 7.501565 8.127631 8.380886 4.085160 3.895518 35 H 7.550552 8.026704 8.526092 4.007849 4.507741 36 H 7.655178 7.674694 7.552382 6.138012 4.538805 37 H 3.471838 4.151666 3.477173 7.020621 6.108903 38 H 10.744566 10.049381 10.999630 2.415926 2.700864 39 O 5.131235 6.138883 6.431496 7.727930 8.254073 40 H 5.906990 7.020130 7.318588 7.691021 8.344166 41 H 6.052099 5.081689 6.361597 6.573890 7.264618 26 27 28 29 30 26 C 0.000000 27 C 1.527093 0.000000 28 H 7.433965 7.010809 0.000000 29 H 3.840824 2.931954 4.272671 0.000000 30 H 5.271644 5.424138 4.274898 4.290485 0.000000 31 H 1.091140 2.186361 7.902249 4.371961 6.052803 32 H 1.093650 2.153179 8.284328 4.716591 5.677053 33 H 2.147673 1.092901 6.387046 2.266094 5.473544 34 H 2.171908 2.836570 5.715673 3.152297 3.909944 35 H 2.197569 3.414924 6.953695 4.537788 4.015811 36 H 6.110453 5.349342 2.473560 2.451847 4.936952 37 H 7.092135 7.028614 2.481565 4.940927 2.451626 38 H 2.186078 1.091311 7.944587 3.734179 6.454220 39 O 7.235143 8.185703 8.444395 8.334726 4.599175 40 H 6.943081 8.030211 8.917643 8.464386 5.067262 41 H 7.059975 7.686963 8.534829 7.955176 4.342072 31 32 33 34 35 31 H 0.000000 32 H 1.760396 0.000000 33 H 2.468472 3.047265 0.000000 34 H 2.448692 3.059618 2.692947 0.000000 35 H 2.658505 2.444671 3.798815 1.764633 0.000000 36 H 6.489352 7.051908 4.538083 4.824943 6.364842 37 H 7.714123 7.723344 6.734974 5.342126 5.997229 38 H 2.594458 2.475822 1.760324 3.854403 4.293349 39 O 7.795440 7.122972 8.589816 6.316654 5.154325 40 H 7.416954 6.768157 8.474329 6.161271 4.844367 41 H 7.893417 6.762095 8.276353 6.638114 5.452601 36 37 38 39 40 36 H 0.000000 37 H 4.284449 0.000000 38 H 6.115580 8.066887 0.000000 39 O 9.308971 6.192103 9.085932 0.000000 40 H 9.595859 6.788232 8.886891 0.959969 0.000000 41 H 9.179141 6.318853 8.465484 2.591075 3.079253 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3761268 0.1874398 0.1388395 Leave Link 202 at Thu Mar 1 19:06:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0194517016 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435783 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0167081234 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.77D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 392.297 Ang**2 GePol: Cavity volume = 493.321 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146156741 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.0020924493 Hartrees. Leave Link 301 at Thu Mar 1 19:06:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40758 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 19:06:31 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:06:32 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000108 0.000056 0.000039 Rot= 1.000000 0.000003 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18608690254 Leave Link 401 at Thu Mar 1 19:06:39 2018, MaxMem= 3087007744 cpu: 88.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2581 623. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 1060 993. E= -1403.72332036816 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72332036816 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.50D-04 OVMax= 9.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72334694592 Delta-E= -0.000026577763 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72334694592 IErMin= 2 ErrMin= 3.33D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.98D-04 DE=-2.66D-05 OVMax= 2.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.09D+00 E= -1403.72334816439 Delta-E= -0.000001218469 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72334816439 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.434D+00 0.622D+00 Coeff: -0.563D-01 0.434D+00 0.622D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.97D-05 DE=-1.22D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 1.00D+00 1.09D+00 8.00D-01 E= -1403.72334834206 Delta-E= -0.000000177674 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72334834206 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.859D-01 0.239D+00 0.845D+00 Coeff: 0.208D-02-0.859D-01 0.239D+00 0.845D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=1.79D-05 DE=-1.78D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.10D+00 9.33D-01 9.83D-01 E= -1403.72334837339 Delta-E= -0.000000031322 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72334837339 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.544D-01 0.793D-01 0.357D+00 0.615D+00 Coeff: 0.305D-02-0.544D-01 0.793D-01 0.357D+00 0.615D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=3.13D-06 DE=-3.13D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 1.00D+00 1.10D+00 9.49D-01 1.01D+00 9.17D-01 E= -1403.72334837519 Delta-E= -0.000000001803 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72334837519 IErMin= 6 ErrMin= 6.55D-07 ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.106D-01-0.159D-02 0.224D-01 0.254D+00 0.735D+00 Coeff: 0.102D-02-0.106D-01-0.159D-02 0.224D-01 0.254D+00 0.735D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.17D-06 DE=-1.80D-09 OVMax= 5.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.10D+00 9.55D-01 1.02D+00 9.92D-01 CP: 9.94D-01 E= -1403.72334837545 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72334837545 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.380D-02-0.111D-01-0.414D-01 0.379D-02 0.278D+00 Coeff-Com: 0.767D+00 Coeff: -0.486D-04 0.380D-02-0.111D-01-0.414D-01 0.379D-02 0.278D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.49D-07 DE=-2.64D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 1.10D+00 9.55D-01 1.03D+00 1.03D+00 CP: 1.09D+00 8.88D-01 E= -1403.72334837558 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72334837558 IErMin= 8 ErrMin= 5.11D-08 ErrMax= 5.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-04 0.260D-02-0.515D-02-0.215D-01-0.170D-01 0.765D-01 Coeff-Com: 0.350D+00 0.615D+00 Coeff: -0.978D-04 0.260D-02-0.515D-02-0.215D-01-0.170D-01 0.765D-01 Coeff: 0.350D+00 0.615D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=1.83D-07 DE=-1.27D-10 OVMax= 4.13D-07 Error on total polarization charges = 0.00968 SCF Done: E(RM062X) = -1403.72334838 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790744633D+03 PE=-6.847002354106D+03 EE= 2.271486168648D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.17 (included in total energy above) Leave Link 502 at Thu Mar 1 19:19:49 2018, MaxMem= 3087007744 cpu: 9403.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:19:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57807273D+02 Leave Link 801 at Thu Mar 1 19:19:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:19:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:19:50 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:19:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:19:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40758 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Thu Mar 1 19:20:11 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:20:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:24:00 2018, MaxMem= 3087007744 cpu: 2744.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.26870291D+00-3.27144688D-01 2.43727755D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000262519 -0.000247405 0.000104483 2 6 -0.000038274 -0.000036453 0.000049277 3 6 0.000009612 0.000058261 0.000026648 4 6 -0.000036409 -0.000097174 0.000077543 5 6 0.000063671 0.000086598 0.000034446 6 6 0.000018586 -0.000070146 0.000085963 7 6 0.000064418 0.000023727 0.000062857 8 8 -0.000152925 -0.000105177 -0.000123741 9 14 -0.000078904 0.000103226 -0.000148130 10 1 -0.000018545 -0.000021536 -0.000002565 11 6 0.000085051 -0.000115538 0.000100712 12 6 -0.000140130 0.000098869 -0.000011516 13 6 0.000026944 0.000005887 -0.000045592 14 6 0.000086424 -0.000021396 -0.000039269 15 6 0.000031239 0.000002863 -0.000038076 16 6 0.000149111 -0.000054881 -0.000029146 17 6 0.000092203 -0.000029388 -0.000027854 18 6 0.000152669 -0.000056697 -0.000021893 19 1 0.000007263 -0.000001685 -0.000003474 20 1 -0.000001345 0.000001649 -0.000003017 21 1 0.000016648 -0.000006076 -0.000002600 22 1 0.000007892 -0.000002642 -0.000001950 23 1 0.000016938 -0.000007024 -0.000002098 24 1 -0.000020074 0.000004668 0.000000299 25 1 -0.000015969 0.000013509 -0.000003131 26 6 0.000067706 0.000010807 0.000052720 27 6 0.000003843 0.000158003 -0.000003119 28 1 0.000008620 0.000004013 0.000004806 29 1 0.000000094 0.000009218 0.000000180 30 1 -0.000004548 -0.000014637 0.000009145 31 1 0.000014259 0.000008388 0.000005754 32 1 -0.000001312 -0.000005380 0.000007586 33 1 0.000007446 0.000021180 -0.000003789 34 1 0.000017114 -0.000000573 0.000005216 35 1 0.000015709 -0.000019378 0.000015140 36 1 0.000006796 0.000014091 0.000000226 37 1 0.000002298 -0.000010193 0.000009004 38 1 -0.000007208 0.000019870 -0.000001504 39 8 -0.000185761 0.000257739 -0.000131917 40 1 -0.000016358 0.000016757 -0.000008003 41 1 0.000007727 0.000004053 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262519 RMS 0.000069001 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:24:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 300 Point Number: 118 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.948014 -0.131810 -1.221669 2 6 1.908383 -0.359071 0.597194 3 6 2.999107 -0.773570 1.362338 4 6 0.695529 -0.116177 1.240738 5 6 2.877375 -0.942376 2.733558 6 6 0.568574 -0.293776 2.612302 7 6 1.660591 -0.705117 3.361382 8 8 -1.222062 -0.151515 -2.036998 9 14 -2.605364 0.643393 -1.675626 10 1 -0.349810 0.257673 -1.933336 11 6 1.949671 -1.895675 -1.845164 12 6 3.752653 0.099916 -1.621556 13 6 -2.794691 1.061331 0.126032 14 6 -3.325971 0.142896 1.036218 15 6 -2.371971 2.302097 0.607870 16 6 -3.431352 0.456128 2.384097 17 6 -2.467086 2.618040 1.956982 18 6 -2.999386 1.693938 2.845381 19 1 -3.671140 -0.821917 0.682403 20 1 -1.965656 3.037926 -0.079024 21 1 -3.852181 -0.262640 3.076104 22 1 -2.133099 3.584283 2.313302 23 1 -3.082023 1.939336 3.896951 24 1 3.806807 0.779030 -2.474259 25 1 4.279187 0.581584 -0.797595 26 6 3.195660 -2.017715 -2.725161 27 6 4.316296 -1.272765 -2.003195 28 1 1.568112 -0.837788 4.431842 29 1 3.954791 -0.966809 0.890256 30 1 -0.163199 0.216876 0.668201 31 1 3.450138 -3.061881 -2.913695 32 1 3.012476 -1.546182 -3.694785 33 1 4.593134 -1.830648 -1.105109 34 1 2.008102 -2.577262 -0.994902 35 1 1.026590 -2.106285 -2.383694 36 1 3.733865 -1.261086 3.314332 37 1 -0.384169 -0.100226 3.089170 38 1 5.212334 -1.180602 -2.619299 39 8 -3.821131 -0.386498 -2.053541 40 1 -3.671060 -0.992432 -2.782831 41 1 -2.670620 1.900826 -2.451213 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.71683 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. Point Number119 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:24:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.945410 -0.134193 -1.220643 2 6 0 1.907388 -0.359979 0.598409 3 6 0 2.999380 -0.772145 1.363019 4 6 0 0.694620 -0.118602 1.242679 5 6 0 2.878968 -0.940212 2.734435 6 6 0 0.569006 -0.295494 2.614468 7 6 0 1.662253 -0.704529 3.362999 8 8 0 -1.225049 -0.153645 -2.039375 9 14 0 -2.606199 0.644561 -1.677183 10 1 0 -0.351748 0.252902 -1.933806 11 6 0 1.951846 -1.898539 -1.842650 12 6 0 3.749153 0.102456 -1.621820 13 6 0 -2.793996 1.061503 0.124872 14 6 0 -3.323799 0.142338 1.035204 15 6 0 -2.371177 2.302150 0.606885 16 6 0 -3.427616 0.454764 2.383380 17 6 0 -2.464765 2.617313 1.956297 18 6 0 -2.995565 1.692500 2.844828 19 1 0 -3.669007 -0.822450 0.681333 20 1 0 -1.965986 3.038492 -0.080114 21 1 0 -3.847268 -0.264571 3.075515 22 1 0 -2.130722 3.583490 2.312746 23 1 0 -3.076980 1.937261 3.896643 24 1 0 3.800826 0.781432 -2.474783 25 1 0 4.274845 0.585889 -0.798353 26 6 0 3.197309 -2.017411 -2.723820 27 6 0 4.316429 -1.268773 -2.003317 28 1 0 1.570784 -0.836636 4.433617 29 1 0 3.955018 -0.964143 0.890332 30 1 0 -0.165085 0.212734 0.670594 31 1 0 3.454670 -3.060935 -2.912015 32 1 0 3.011774 -1.546966 -3.693526 33 1 0 4.595770 -1.825387 -1.105222 34 1 0 2.013341 -2.579233 -0.991882 35 1 0 1.028907 -2.112538 -2.380090 36 1 0 3.736422 -1.257093 3.314788 37 1 0 -0.383691 -0.103176 3.091925 38 1 0 5.211603 -1.174289 -2.620322 39 8 0 -3.824719 -0.381744 -2.056042 40 1 0 -3.676014 -0.987735 -2.785567 41 1 0 -2.668427 1.902952 -2.451476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833406 0.000000 3 C 2.862368 1.395333 0.000000 4 C 2.762730 1.394329 2.398649 0.000000 5 C 4.142927 2.417280 1.386913 2.769794 0.000000 6 C 4.077817 2.420727 2.774894 1.388840 2.401246 7 C 4.627660 2.796741 2.406740 2.403202 1.389616 8 O 3.274524 4.100322 5.459361 3.802398 6.344360 9 Si 4.640262 5.153630 6.532412 4.472518 7.215327 10 H 2.436263 3.448397 4.811428 3.364961 5.801166 11 C 1.870789 2.885813 3.555616 3.777307 4.767353 12 C 1.862910 2.921534 3.199430 4.193374 4.563040 13 C 5.069721 4.934356 6.201490 3.848712 6.557379 14 C 5.738456 5.273370 6.397369 4.032223 6.521780 15 C 5.282854 5.039159 6.234253 3.957700 6.527129 16 C 6.496557 5.684382 6.622138 4.315411 6.468554 17 C 6.092075 5.461122 6.457343 4.239834 6.466604 18 C 6.654179 5.770444 6.649030 4.411852 6.438439 19 H 5.967654 5.596155 6.703329 4.455531 6.863314 20 H 5.163889 5.197406 6.423274 4.335418 6.872071 21 H 7.213119 6.265878 7.075794 4.899933 6.768684 22 H 6.551401 5.898833 6.796432 4.778398 6.763040 23 H 7.463373 6.403092 7.119149 5.049264 6.715944 24 H 2.419464 3.785821 4.217185 4.927282 5.563258 25 H 2.474493 2.906967 2.853523 4.180924 4.093659 26 C 2.715383 3.930418 4.276929 5.059846 5.572635 27 C 2.742551 3.660378 3.648764 4.997688 4.961909 28 H 5.710029 3.879345 3.387272 3.386048 2.146926 29 H 3.030440 2.154767 1.083301 3.386634 2.135222 30 H 2.855053 2.151361 3.385746 1.084507 3.854216 31 H 3.701948 4.691729 4.870499 5.791086 6.058985 32 H 3.041086 4.587953 5.115579 5.636980 6.457900 33 H 3.146088 3.503880 3.122498 4.862584 4.298129 34 H 2.456658 2.732277 3.127842 3.575890 4.161867 35 H 2.469442 3.565761 4.437373 4.148732 5.563761 36 H 5.003875 3.395422 2.141916 3.852578 1.082797 37 H 4.901420 3.395970 3.857694 2.140725 3.387237 38 H 3.702555 4.684140 4.574129 6.036587 5.845460 39 O 5.835543 6.316933 7.642691 5.601359 8.258328 40 H 5.897282 6.558945 7.862451 6.007046 8.569742 41 H 5.191570 5.946490 7.336931 5.389207 8.108690 6 7 8 9 10 6 C 0.000000 7 C 1.386650 0.000000 8 O 4.989690 6.150254 0.000000 9 Si 5.420692 6.741155 1.635815 0.000000 10 H 4.672828 5.747088 0.969061 2.302564 0.000000 11 C 4.934359 5.348673 3.629879 5.222118 3.153340 12 C 5.312046 5.463954 4.998262 6.378671 4.115502 13 C 4.398786 5.784678 2.936348 1.859169 3.294930 14 C 4.223706 5.567452 3.734352 2.850302 4.202419 15 C 4.407133 5.736274 3.787773 2.831926 3.838310 16 C 4.072992 5.311344 4.978174 4.147159 5.304697 17 C 4.256923 5.481398 5.018017 4.136899 5.018783 18 C 4.087952 5.263984 5.513475 4.658150 5.647792 19 H 4.687798 5.968884 3.717860 2.973934 4.358846 20 H 4.980202 6.247348 3.818039 2.948119 3.715030 21 H 4.440382 5.534531 5.748950 4.995489 6.130231 22 H 4.735619 5.820378 5.807527 4.978245 5.682497 23 H 4.463449 5.451987 6.560323 5.741101 6.652675 24 H 6.124125 6.392282 5.130630 6.457931 4.220885 25 H 5.114433 5.080124 5.686465 6.937186 4.775511 26 C 6.194377 6.413222 4.847612 6.470104 4.286520 27 C 6.026143 6.013349 5.652681 7.189576 4.910419 28 H 2.146089 1.082609 7.083980 7.548709 6.739978 29 H 3.858085 3.382048 6.006096 7.227008 5.291994 30 H 2.139119 3.380766 2.932864 3.414319 2.611390 31 H 6.820318 6.938386 5.577957 7.210385 5.140742 32 H 6.879250 7.233633 4.756914 6.358463 4.201121 33 H 5.691353 5.461395 6.127749 7.635191 5.429897 34 H 4.506365 4.754236 4.179461 5.674737 3.808130 35 H 5.334676 5.946989 3.005606 4.616240 2.775010 36 H 3.383438 2.147051 7.382469 8.292461 6.822094 37 H 1.082858 2.149650 5.200064 5.314419 5.038431 38 H 7.051880 6.972710 6.542912 8.081816 5.784380 39 O 6.412950 7.718618 2.609711 1.637567 3.532597 40 H 6.903606 8.147525 2.694391 2.244418 3.649030 41 H 6.401400 7.704665 2.546126 1.478834 2.890960 11 12 13 14 15 11 C 0.000000 12 C 2.698714 0.000000 13 C 5.929251 6.839847 0.000000 14 C 6.346625 7.555660 1.397949 0.000000 15 C 6.506500 6.874897 1.396537 2.399111 0.000000 16 C 7.234360 8.226284 2.422905 1.387792 2.772153 17 C 7.370982 7.598697 2.425501 2.777023 1.388884 18 C 7.703563 8.244416 2.799455 2.405302 2.402066 19 H 6.254794 7.822344 2.150482 1.084071 3.384232 20 H 6.544480 6.607570 2.153161 3.387520 1.085517 21 H 7.777398 8.938975 3.402080 2.145335 3.855001 22 H 7.999208 7.884880 3.403990 3.859673 2.147001 23 H 8.540605 8.967498 3.882433 3.386813 3.384347 24 H 3.316710 1.091433 7.094246 7.967981 7.064197 25 H 3.557986 1.090027 7.144723 7.829307 7.006415 26 C 1.530284 2.452096 7.313720 7.830685 7.794886 27 C 2.452279 1.532192 7.779302 8.342477 8.018025 28 H 6.376862 6.503499 6.420243 6.038587 6.327315 29 H 3.514966 2.736955 7.087904 7.363862 7.125291 30 H 3.905799 4.537464 2.815919 3.180467 3.039171 31 H 2.180180 3.429047 8.078552 8.472847 8.665208 32 H 2.161664 2.748870 7.422347 8.084189 7.892109 33 H 2.745812 2.167998 8.028444 8.436405 8.276849 34 H 1.091298 3.255966 6.132911 6.324641 6.753366 35 H 1.089244 3.588998 5.564527 5.974507 6.322346 36 H 5.495028 5.120413 7.628750 7.549942 7.569922 37 H 5.747007 6.272326 3.996181 3.596472 3.988875 38 H 3.428604 2.183082 8.753541 9.378137 8.944218 39 O 5.976195 7.601745 2.811003 3.175120 4.050586 40 H 5.778535 7.594467 3.667150 3.999927 4.902517 41 H 6.014061 6.716803 2.713185 3.960582 3.098595 16 17 18 19 20 16 C 0.000000 17 C 2.405432 0.000000 18 C 1.389818 1.387990 0.000000 19 H 2.141614 3.861050 3.385145 0.000000 20 H 3.857566 2.138490 3.380386 4.288001 0.000000 21 H 1.082867 3.386624 2.146798 2.464774 4.940388 22 H 3.387603 1.082653 2.146371 4.943697 2.459663 23 H 2.147256 2.145279 1.082983 4.278401 4.273361 24 H 8.715436 7.890662 8.678665 8.266312 6.639644 25 H 8.334777 7.558910 8.207083 8.202297 6.743820 26 C 8.722659 8.685807 9.117290 7.756887 7.694865 27 C 9.065535 8.761553 9.259531 8.436454 7.856207 28 H 5.554744 5.861103 5.456402 6.444784 6.920919 29 H 7.664579 7.428104 7.693401 7.628206 7.212569 30 H 3.692739 3.567010 3.863757 3.653655 3.433907 31 H 9.368415 9.538483 9.866200 8.286721 8.637487 32 H 9.077524 8.902482 9.451578 8.018550 7.672109 33 H 9.041247 8.886036 9.252394 8.514940 8.231939 34 H 7.085304 7.466544 7.619526 6.178593 6.944436 35 H 7.010155 7.306263 7.614095 5.753871 6.386891 36 H 7.424380 7.437153 7.364823 7.871746 7.905370 37 H 3.174714 3.608543 3.179214 4.137827 4.736620 38 H 10.115678 9.708156 10.268590 9.481031 8.701607 39 O 4.534965 5.190634 5.385955 2.776993 4.365454 40 H 5.372199 6.078551 6.272800 3.470845 5.143362 41 H 5.103867 4.469928 5.310569 4.271238 2.721439 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.472986 2.472692 0.000000 24 H 9.507538 8.121282 9.446440 0.000000 25 H 9.038742 7.726308 8.827147 1.753098 0.000000 26 C 9.291437 9.226322 9.941663 2.873983 3.412577 27 C 9.666898 9.150881 9.987527 2.165981 2.212112 28 H 5.614890 6.143025 5.439169 7.437555 6.058798 29 H 8.132657 7.729196 8.179551 3.794050 2.314421 30 H 4.423792 4.233484 4.675523 5.093649 4.691484 31 H 9.848272 10.131294 10.677183 3.882625 4.294133 32 H 9.721672 9.425611 10.335541 2.743971 3.811358 33 H 9.549848 9.283542 9.901882 3.050106 2.451819 34 H 7.499874 8.128529 8.379007 4.085115 3.894849 35 H 7.546899 8.028119 8.523881 4.008437 4.507717 36 H 7.652105 7.671944 7.547510 6.138312 4.539208 37 H 3.467375 4.153402 3.473437 7.020040 6.108276 38 H 10.739334 10.043971 10.993324 2.415848 2.700984 39 O 5.132944 6.138324 6.432057 7.725105 8.253547 40 H 5.908010 7.019746 7.318905 7.689582 8.345147 41 H 6.052723 5.080468 6.361345 6.565788 7.257858 26 27 28 29 30 26 C 0.000000 27 C 1.527094 0.000000 28 H 7.434294 7.011379 0.000000 29 H 3.840000 2.932000 4.272669 0.000000 30 H 5.272693 5.424817 4.274898 4.290522 0.000000 31 H 1.091143 2.186367 7.902837 4.370895 6.054306 32 H 1.093650 2.153212 8.284411 4.716052 5.677545 33 H 2.147657 1.092898 6.388028 2.265952 5.474779 34 H 2.171874 2.836287 5.715639 3.149818 3.912090 35 H 2.197537 3.414923 6.953283 4.536144 4.017360 36 H 6.110116 5.349652 2.473571 2.451854 4.936994 37 H 7.093008 7.029313 2.481546 4.940919 2.451618 38 H 2.186080 1.091310 7.945289 3.734683 6.454667 39 O 7.240871 8.189500 8.451867 8.339342 4.602269 40 H 6.950296 8.035550 8.925712 8.470269 5.070780 41 H 7.060473 7.684329 8.537023 7.953487 4.344063 31 32 33 34 35 31 H 0.000000 32 H 1.760403 0.000000 33 H 2.468438 3.047274 0.000000 34 H 2.448750 3.059628 2.692595 0.000000 35 H 2.658332 2.444739 3.798718 1.764663 0.000000 36 H 6.488936 7.051638 4.538493 4.823325 6.363494 37 H 7.715481 7.723733 6.736252 5.343604 5.997993 38 H 2.594480 2.475864 1.760315 3.854161 4.293363 39 O 7.803862 7.125779 8.596092 6.328060 5.163172 40 H 7.427032 6.772270 8.482196 6.174054 4.854470 41 H 7.895859 6.760865 8.275353 6.643745 5.458895 36 37 38 39 40 36 H 0.000000 37 H 4.284452 0.000000 38 H 6.116252 8.067488 0.000000 39 O 9.315735 6.198375 9.088545 0.000000 40 H 9.603703 6.794613 8.891111 0.959972 0.000000 41 H 9.179204 6.322489 8.461252 2.590987 3.079435 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3758333 0.1875393 0.1388477 Leave Link 202 at Thu Mar 1 19:24:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9961878021 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027435938 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9934442083 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 392.331 Ang**2 GePol: Cavity volume = 493.365 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146196322 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9788245761 Hartrees. Leave Link 301 at Thu Mar 1 19:24:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40756 LenP2D= 87834. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 19:24:06 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:24:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000108 0.000057 0.000038 Rot= 1.000000 0.000002 -0.000008 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18611003878 Leave Link 401 at Thu Mar 1 19:24:15 2018, MaxMem= 3087007744 cpu: 94.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2569 642. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 1062 995. E= -1403.72334431375 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72334431375 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.43D-04 OVMax= 9.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72337081851 Delta-E= -0.000026504755 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72337081851 IErMin= 2 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.97D-04 DE=-2.65D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1403.72337202847 Delta-E= -0.000001209961 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72337202847 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.435D+00 0.621D+00 Coeff: -0.564D-01 0.435D+00 0.621D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.91D-05 DE=-1.21D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.09D+00 8.00D-01 E= -1403.72337220634 Delta-E= -0.000000177875 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72337220634 IErMin= 4 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.855D-01 0.238D+00 0.846D+00 Coeff: 0.207D-02-0.855D-01 0.238D+00 0.846D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=1.75D-05 DE=-1.78D-07 OVMax= 3.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.10D+00 9.32D-01 9.84D-01 E= -1403.72337223739 Delta-E= -0.000000031046 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72337223739 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-02-0.543D-01 0.793D-01 0.358D+00 0.614D+00 Coeff: 0.304D-02-0.543D-01 0.793D-01 0.358D+00 0.614D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=3.14D-06 DE=-3.10D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 1.10D+00 9.48D-01 1.01D+00 9.18D-01 E= -1403.72337223932 Delta-E= -0.000000001933 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72337223932 IErMin= 6 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.105D-01-0.156D-02 0.223D-01 0.253D+00 0.736D+00 Coeff: 0.102D-02-0.105D-01-0.156D-02 0.223D-01 0.253D+00 0.736D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.19D-06 DE=-1.93D-09 OVMax= 5.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.10D+00 9.55D-01 1.02D+00 9.93D-01 CP: 9.96D-01 E= -1403.72337223952 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72337223952 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.380D-02-0.110D-01-0.415D-01 0.346D-02 0.278D+00 Coeff-Com: 0.768D+00 Coeff: -0.491D-04 0.380D-02-0.110D-01-0.415D-01 0.346D-02 0.278D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.54D-07 DE=-2.03D-10 OVMax= 2.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.10D+00 9.55D-01 1.03D+00 1.03D+00 CP: 1.09D+00 8.88D-01 E= -1403.72337223958 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72337223958 IErMin= 8 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.260D-02-0.514D-02-0.216D-01-0.171D-01 0.764D-01 Coeff-Com: 0.351D+00 0.614D+00 Coeff: -0.980D-04 0.260D-02-0.514D-02-0.216D-01-0.171D-01 0.764D-01 Coeff: 0.351D+00 0.614D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=1.85D-07 DE=-5.78D-11 OVMax= 4.12D-07 Error on total polarization charges = 0.00968 SCF Done: E(RM062X) = -1403.72337224 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790689524D+03 PE=-6.846954924058D+03 EE= 2.271462037718D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.17 (included in total energy above) Leave Link 502 at Thu Mar 1 19:37:27 2018, MaxMem= 3087007744 cpu: 9427.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:37:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57753485D+02 Leave Link 801 at Thu Mar 1 19:37:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:37:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:37:29 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:37:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:37:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40756 LenP2D= 87834. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Thu Mar 1 19:37:49 2018, MaxMem= 3087007744 cpu: 236.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:37:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:41:37 2018, MaxMem= 3087007744 cpu: 2735.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.27325595D+00-3.27445121D-01 2.46038352D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000264718 -0.000250860 0.000106766 2 6 -0.000038775 -0.000036883 0.000050076 3 6 0.000008964 0.000056642 0.000026921 4 6 -0.000036326 -0.000096029 0.000079197 5 6 0.000063642 0.000085639 0.000034524 6 6 0.000019385 -0.000068457 0.000087456 7 6 0.000065064 0.000024397 0.000063876 8 8 -0.000152252 -0.000103824 -0.000124898 9 14 -0.000077531 0.000103472 -0.000148665 10 1 -0.000018339 -0.000021363 -0.000002572 11 6 0.000085961 -0.000116566 0.000102259 12 6 -0.000141871 0.000099370 -0.000011572 13 6 0.000027585 0.000005690 -0.000045866 14 6 0.000086544 -0.000021609 -0.000039745 15 6 0.000032084 0.000002385 -0.000038030 16 6 0.000148734 -0.000055182 -0.000029864 17 6 0.000092668 -0.000029941 -0.000027933 18 6 0.000152446 -0.000057196 -0.000022290 19 1 0.000007239 -0.000001663 -0.000003545 20 1 -0.000001208 0.000001632 -0.000003025 21 1 0.000016550 -0.000006136 -0.000002642 22 1 0.000007943 -0.000002700 -0.000001942 23 1 0.000016883 -0.000007078 -0.000002170 24 1 -0.000020340 0.000004775 0.000000451 25 1 -0.000016080 0.000013438 -0.000003048 26 6 0.000066183 0.000012530 0.000050955 27 6 0.000002628 0.000159671 -0.000006006 28 1 0.000008705 0.000004110 0.000004837 29 1 0.000000041 0.000008935 0.000000097 30 1 -0.000004576 -0.000014460 0.000009279 31 1 0.000014163 0.000008611 0.000005402 32 1 -0.000001639 -0.000005260 0.000007714 33 1 0.000007517 0.000021434 -0.000004314 34 1 0.000017530 -0.000000240 0.000004974 35 1 0.000015974 -0.000019569 0.000015677 36 1 0.000006836 0.000013912 0.000000210 37 1 0.000002317 -0.000009927 0.000009179 38 1 -0.000007593 0.000020102 -0.000001799 39 8 -0.000183874 0.000257358 -0.000132347 40 1 -0.000016151 0.000016738 -0.000007891 41 1 0.000007689 0.000004106 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264718 RMS 0.000069256 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:41:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 300 Point Number: 119 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.945410 -0.134193 -1.220643 2 6 1.907388 -0.359979 0.598409 3 6 2.999380 -0.772145 1.363019 4 6 0.694620 -0.118602 1.242679 5 6 2.878968 -0.940212 2.734435 6 6 0.569006 -0.295494 2.614468 7 6 1.662253 -0.704529 3.362999 8 8 -1.225049 -0.153645 -2.039375 9 14 -2.606199 0.644561 -1.677183 10 1 -0.351748 0.252902 -1.933806 11 6 1.951846 -1.898539 -1.842650 12 6 3.749153 0.102456 -1.621820 13 6 -2.793996 1.061503 0.124872 14 6 -3.323799 0.142338 1.035204 15 6 -2.371177 2.302150 0.606885 16 6 -3.427616 0.454764 2.383380 17 6 -2.464765 2.617313 1.956297 18 6 -2.995565 1.692500 2.844828 19 1 -3.669007 -0.822450 0.681333 20 1 -1.965986 3.038492 -0.080114 21 1 -3.847268 -0.264571 3.075515 22 1 -2.130722 3.583490 2.312746 23 1 -3.076980 1.937261 3.896643 24 1 3.800826 0.781432 -2.474783 25 1 4.274845 0.585889 -0.798353 26 6 3.197309 -2.017411 -2.723820 27 6 4.316429 -1.268773 -2.003317 28 1 1.570784 -0.836636 4.433617 29 1 3.955018 -0.964143 0.890332 30 1 -0.165085 0.212734 0.670594 31 1 3.454670 -3.060935 -2.912015 32 1 3.011774 -1.546966 -3.693526 33 1 4.595770 -1.825387 -1.105222 34 1 2.013341 -2.579233 -0.991882 35 1 1.028907 -2.112538 -2.380090 36 1 3.736422 -1.257093 3.314788 37 1 -0.383691 -0.103176 3.091925 38 1 5.211603 -1.174289 -2.620322 39 8 -3.824719 -0.381744 -2.056042 40 1 -3.676014 -0.987735 -2.785567 41 1 -2.668427 1.902952 -2.451476 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.83328 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. Point Number120 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:41:38 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.942792 -0.136599 -1.219598 2 6 0 1.906384 -0.360895 0.599642 3 6 0 2.999634 -0.770762 1.363702 4 6 0 0.693720 -0.120992 1.244653 5 6 0 2.880555 -0.938079 2.735315 6 6 0 0.569457 -0.297166 2.616668 7 6 0 1.663928 -0.703927 3.364634 8 8 0 -1.228014 -0.155740 -2.041764 9 14 0 -2.607018 0.645728 -1.678744 10 1 0 -0.353677 0.248161 -1.934279 11 6 0 1.954039 -1.901415 -1.840106 12 6 0 3.745618 0.104998 -1.622083 13 6 0 -2.793290 1.061669 0.123708 14 6 0 -3.321633 0.141778 1.034177 15 6 0 -2.370365 2.302191 0.605904 16 6 0 -3.423899 0.453396 2.382648 17 6 0 -2.462438 2.616575 1.955612 18 6 0 -2.991759 1.691055 2.844265 19 1 0 -3.666884 -0.822981 0.680245 20 1 0 -1.966283 3.039043 -0.081192 21 1 0 -3.842390 -0.266501 3.074901 22 1 0 -2.128336 3.582682 2.312195 23 1 0 -3.071965 1.935180 3.896322 24 1 0 3.794791 0.783870 -2.475275 25 1 0 4.270475 0.590159 -0.799096 26 6 0 3.198917 -2.017066 -2.722525 27 6 0 4.316530 -1.264748 -2.003512 28 1 0 1.573477 -0.835461 4.435410 29 1 0 3.955210 -0.961560 0.890394 30 1 0 -0.166954 0.208651 0.673030 31 1 0 3.459171 -3.059926 -2.910434 32 1 0 3.010973 -1.547683 -3.692281 33 1 0 4.598423 -1.820108 -1.105442 34 1 0 2.018690 -2.581195 -0.988833 35 1 0 1.031228 -2.118846 -2.376390 36 1 0 3.738966 -1.253156 3.315234 37 1 0 -0.383179 -0.106050 3.094727 38 1 0 5.210801 -1.167911 -2.621457 39 8 0 -3.828260 -0.377007 -2.058542 40 1 0 -3.680893 -0.983073 -2.788280 41 1 0 -2.666246 1.905065 -2.451743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833377 0.000000 3 C 2.862258 1.395340 0.000000 4 C 2.762781 1.394326 2.398669 0.000000 5 C 4.142838 2.417281 1.386901 2.769829 0.000000 6 C 4.077839 2.420708 2.774883 1.388850 2.401254 7 C 4.627614 2.796718 2.406720 2.403214 1.389623 8 O 3.275719 4.104091 5.463374 3.807204 6.349242 9 Si 4.639356 5.155107 6.534330 4.475375 7.218436 10 H 2.435689 3.449577 4.812440 3.367332 5.802804 11 C 1.870756 2.885800 3.554719 3.778101 4.766647 12 C 1.862940 2.921627 3.199744 4.193247 4.563251 13 C 5.066635 4.933268 6.201077 3.848954 6.558353 14 C 5.733338 5.270072 6.395289 4.029442 6.521280 15 C 5.280481 5.038119 6.233312 3.958337 6.527319 16 C 6.490427 5.679269 6.618050 4.310422 6.465811 17 C 6.088348 5.458076 6.454350 4.238051 6.464602 18 C 6.648692 5.765469 6.644501 4.407384 6.434927 19 H 5.962297 5.592971 6.701663 4.452663 6.863345 20 H 5.163481 5.198140 6.423602 4.338122 6.873285 21 H 7.206104 6.259730 7.070769 4.893596 6.764933 22 H 6.548336 5.896066 6.793245 4.777117 6.760569 23 H 7.457392 6.397188 7.113409 5.043766 6.710890 24 H 2.419480 3.785721 4.217452 4.926792 5.563378 25 H 2.474491 2.906871 2.853917 4.180409 4.093830 26 C 2.715289 3.930692 4.276709 5.060594 5.572574 27 C 2.742603 3.660897 3.649161 4.998350 4.962381 28 H 5.709984 3.879324 3.387255 3.386055 2.146929 29 H 3.030256 2.154768 1.083306 3.386646 2.135221 30 H 2.855218 2.151394 3.385787 1.084517 3.854260 31 H 3.701915 4.692180 4.870286 5.792219 6.059002 32 H 3.040777 4.587939 5.115340 5.637235 6.457756 33 H 3.146364 3.504809 3.123128 4.863809 4.298890 34 H 2.456636 2.732324 3.126394 3.577233 4.160759 35 H 2.469497 3.565537 4.436242 4.149371 5.562710 36 H 5.003763 3.395427 2.141913 3.852613 1.082797 37 H 4.901477 3.395952 3.857681 2.140726 3.387241 38 H 3.702526 4.684648 4.574766 6.037124 5.846185 39 O 5.836666 6.320787 7.647675 5.605796 8.264627 40 H 5.899416 6.563748 7.868511 6.012068 8.576988 41 H 5.189394 5.945963 7.336203 5.390512 8.109010 6 7 8 9 10 6 C 0.000000 7 C 1.386641 0.000000 8 O 4.995186 6.155726 0.000000 9 Si 5.424906 6.745235 1.635783 0.000000 10 H 4.675540 5.749407 0.969100 2.302370 0.000000 11 C 4.934928 5.348594 3.635039 5.226588 3.155170 12 C 5.311943 5.463985 4.998113 6.375860 4.113658 13 C 4.401062 5.786857 2.936229 1.859176 3.293755 14 C 4.223450 5.567949 3.732716 2.850365 4.199025 15 C 4.409352 5.737844 3.789002 2.831870 3.839089 16 C 4.070012 5.309395 4.976783 4.147190 5.301344 17 C 4.256674 5.480690 5.018819 4.136869 5.018717 18 C 4.084983 5.261382 5.513141 4.658148 5.645875 19 H 4.687515 5.969729 3.715188 2.974096 4.354356 20 H 4.983845 6.249957 3.820408 2.947994 3.717990 21 H 4.435686 5.531259 5.746955 4.995543 6.126001 22 H 4.735400 5.819270 5.808901 4.978196 5.683396 23 H 4.458793 5.447592 6.559951 5.741099 6.650642 24 H 6.123667 6.392077 5.128291 6.452651 4.217753 25 H 5.113934 5.079901 5.686297 6.933742 4.773718 26 C 6.195087 6.413582 4.850329 6.472159 4.286433 27 C 6.026843 6.013968 5.654497 7.189639 4.909635 28 H 2.146075 1.082610 7.089721 7.553366 6.742485 29 H 3.858078 3.382042 6.009385 7.228187 5.292325 30 H 2.139130 3.380777 2.937471 3.416986 2.614286 31 H 6.821447 6.939028 5.581989 7.214402 5.141413 32 H 6.879507 7.233706 4.757176 6.358239 4.199582 33 H 5.692628 5.462481 6.131410 7.637238 5.430285 34 H 4.507405 4.754226 4.187192 5.682093 3.811462 35 H 5.335014 5.946566 3.011633 4.622381 2.777794 36 H 3.383445 2.147062 7.387329 8.295607 6.823567 37 H 1.082857 2.149640 5.205742 5.319460 5.041551 38 H 7.052533 6.973441 6.543614 8.080612 5.782810 39 O 6.419025 7.725402 2.609697 1.637579 3.532564 40 H 6.910094 8.154960 2.694138 2.244386 3.649057 41 H 6.403779 7.706327 2.546274 1.478839 2.891553 11 12 13 14 15 11 C 0.000000 12 C 2.698700 0.000000 13 C 5.930731 6.835227 0.000000 14 C 6.345775 7.550040 1.397963 0.000000 15 C 6.507975 6.869995 1.396522 2.399107 0.000000 16 C 7.231805 8.219563 2.422906 1.387782 2.772146 17 C 7.370548 7.592620 2.425504 2.777027 1.388894 18 C 7.701305 8.237481 2.799455 2.405305 2.402057 19 H 6.253796 7.817099 2.150536 1.084079 3.384256 20 H 6.547581 6.603694 2.153121 3.387501 1.085511 21 H 7.773599 8.931827 3.402086 2.145329 3.854995 22 H 7.998919 7.878843 3.403990 3.859677 2.147013 23 H 8.537375 8.960010 3.882434 3.386812 3.384344 24 H 3.317010 1.091431 7.087644 7.960654 7.057486 25 H 3.557740 1.090029 7.139374 7.823173 7.000417 26 C 1.530281 2.452144 7.313426 7.828856 7.794314 27 C 2.452225 1.532199 7.777328 8.339509 8.015402 28 H 6.376769 6.503528 6.423280 6.040321 6.329602 29 H 3.513352 2.737519 7.086855 7.361418 7.123616 30 H 3.907281 4.537236 2.815499 3.175988 3.040137 31 H 2.180177 3.429088 8.080027 8.472908 8.666050 32 H 2.161663 2.748960 7.420239 8.080568 7.890166 33 H 2.745743 2.168001 8.028254 8.435297 8.275630 34 H 1.091304 3.255598 6.137047 6.326626 6.756807 35 H 1.089247 3.589203 5.567144 5.974092 6.325383 36 H 5.493972 5.120715 7.629851 7.549908 7.569999 37 H 5.747912 6.272144 3.999895 3.597471 3.992840 38 H 3.428562 2.183073 8.750568 9.374507 8.940444 39 O 5.983855 7.601741 2.811257 3.176590 4.050042 40 H 5.787473 7.595853 3.667217 4.000692 4.902135 41 H 6.017510 6.711228 2.713006 3.961105 3.097492 16 17 18 19 20 16 C 0.000000 17 C 2.405434 0.000000 18 C 1.389833 1.387974 0.000000 19 H 2.141578 3.861062 3.385137 0.000000 20 H 3.857554 2.138509 3.380380 4.288013 0.000000 21 H 1.082868 3.386622 2.146810 2.464722 4.940377 22 H 3.387606 1.082653 2.146357 4.943709 2.459697 23 H 2.147266 2.145268 1.082984 4.278380 4.273367 24 H 8.707359 7.883177 8.670510 8.259289 6.633808 25 H 8.327400 7.551616 8.199152 8.196772 6.738662 26 C 8.719385 8.683694 9.113934 7.755250 7.695464 27 C 9.061162 8.757497 9.254664 8.434015 7.854404 28 H 5.554165 5.861276 5.454943 6.446922 6.923971 29 H 7.660298 7.424550 7.688586 7.626249 7.211995 30 H 3.686514 3.565440 3.858926 3.648811 3.437667 31 H 9.366793 9.537638 9.864223 8.287192 8.639305 32 H 9.072852 8.899324 9.447150 8.014857 7.671446 33 H 9.038431 8.883128 9.248746 8.514589 8.231391 34 H 7.085012 7.467736 7.619013 6.180848 6.949164 35 H 7.008068 7.307267 7.612818 5.752784 6.391933 36 H 7.422174 7.435106 7.361580 7.872409 7.906235 37 H 3.172699 3.610206 3.177580 4.138409 4.741760 38 H 10.110774 9.703118 10.263031 9.478053 8.698387 39 O 4.536215 5.190419 5.386477 2.779548 4.364203 40 H 5.372894 6.078373 6.273072 3.472246 5.142531 41 H 5.104186 4.469068 5.310316 4.272336 2.719442 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.472992 2.472682 0.000000 24 H 9.499172 8.113978 9.437960 0.000000 25 H 9.031074 7.718815 8.818586 1.753104 0.000000 26 C 9.287338 9.224165 9.937472 2.874272 3.412541 27 C 9.662027 9.146541 9.981855 2.166012 2.212107 28 H 5.613049 6.142592 5.435733 7.437340 6.058567 29 H 8.127592 7.725359 8.173609 3.794731 2.315512 30 H 4.416287 4.232962 4.670075 5.092948 4.690787 31 H 9.845825 10.130169 10.674209 3.882882 4.294075 32 H 9.716211 9.422678 10.330506 2.744378 3.811461 33 H 9.546533 9.280068 9.897205 3.050076 2.451690 34 H 7.498267 8.129451 8.377180 4.085058 3.894101 35 H 7.543203 8.029513 8.521632 4.009092 4.507692 36 H 7.649066 7.669201 7.542674 6.138614 4.539606 37 H 3.462988 4.155078 3.469690 7.019423 6.107622 38 H 10.734119 10.038525 10.987030 2.415761 2.701115 39 O 5.134652 6.137771 6.432620 7.722189 8.252947 40 H 5.909015 7.019359 7.319214 7.688036 8.346027 41 H 6.053331 5.079257 6.361088 6.557639 7.251091 26 27 28 29 30 26 C 0.000000 27 C 1.527095 0.000000 28 H 7.434667 7.012015 0.000000 29 H 3.839174 2.932093 4.272668 0.000000 30 H 5.273775 5.425533 4.274900 4.290557 0.000000 31 H 1.091146 2.186375 7.903513 4.369838 6.055873 32 H 1.093650 2.153247 8.284504 4.715510 5.678016 33 H 2.147642 1.092895 6.389121 2.265875 5.476097 34 H 2.171835 2.835961 5.715611 3.147193 3.914341 35 H 2.197510 3.414928 6.952821 4.534408 4.018935 36 H 6.109807 5.350026 2.473582 2.451864 4.937037 37 H 7.093928 7.030070 2.481526 4.940910 2.451612 38 H 2.186082 1.091308 7.946070 3.735263 6.455139 39 O 7.246509 8.193212 8.459336 8.343880 4.605393 40 H 6.957389 8.040770 8.933750 8.476035 5.074312 41 H 7.060919 7.681653 8.539239 7.951799 4.346089 31 32 33 34 35 31 H 0.000000 32 H 1.760411 0.000000 33 H 2.468408 3.047286 0.000000 34 H 2.448820 3.059641 2.692187 0.000000 35 H 2.658147 2.444829 3.798609 1.764699 0.000000 36 H 6.488578 7.051382 4.538995 4.821621 6.362063 37 H 7.716929 7.724121 6.737638 5.345163 5.998750 38 H 2.594501 2.475911 1.760304 3.853882 4.293387 39 O 7.812198 7.128442 8.602321 6.339522 5.172006 40 H 7.436986 6.776213 8.489973 6.186860 4.864536 41 H 7.898245 6.759528 8.274349 6.649455 5.465240 36 37 38 39 40 36 H 0.000000 37 H 4.284454 0.000000 38 H 6.117015 8.068142 0.000000 39 O 9.322447 6.204691 9.091042 0.000000 40 H 9.611458 6.801019 8.895180 0.959974 0.000000 41 H 9.179277 6.326161 8.456942 2.590895 3.079628 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3755387 0.1876398 0.1388563 Leave Link 202 at Thu Mar 1 19:41:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9738540758 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436155 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9711104603 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 392.366 Ang**2 GePol: Cavity volume = 493.410 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146237037 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9564867566 Hartrees. Leave Link 301 at Thu Mar 1 19:41:39 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87846. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 19:41:41 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:41:42 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000108 0.000058 0.000038 Rot= 1.000000 0.000001 -0.000008 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18613319318 Leave Link 401 at Thu Mar 1 19:41:49 2018, MaxMem= 3087007744 cpu: 88.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.48D-14 for 2330. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1237 22. Iteration 1 A^-1*A deviation from unit magnitude is 1.39D-14 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-14 for 1063 996. E= -1403.72336832051 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72336832051 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.36D-04 OVMax= 9.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72339475915 Delta-E= -0.000026438642 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72339475915 IErMin= 2 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.95D-04 DE=-2.64D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1403.72339596137 Delta-E= -0.000001202217 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72339596137 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.436D+00 0.621D+00 Coeff: -0.565D-01 0.436D+00 0.621D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.85D-05 DE=-1.20D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.09D+00 7.99D-01 E= -1403.72339613949 Delta-E= -0.000000178119 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72339613949 IErMin= 4 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.852D-01 0.237D+00 0.846D+00 Coeff: 0.205D-02-0.852D-01 0.237D+00 0.846D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.71D-05 DE=-1.78D-07 OVMax= 3.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.10D+00 9.32D-01 9.85D-01 E= -1403.72339617014 Delta-E= -0.000000030650 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72339617014 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.543D-01 0.793D-01 0.359D+00 0.613D+00 Coeff: 0.303D-02-0.543D-01 0.793D-01 0.359D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=3.16D-06 DE=-3.07D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 1.10D+00 9.47D-01 1.01D+00 9.18D-01 E= -1403.72339617209 Delta-E= -0.000000001951 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72339617209 IErMin= 6 ErrMin= 6.42D-07 ErrMax= 6.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.105D-01-0.152D-02 0.222D-01 0.251D+00 0.737D+00 Coeff: 0.101D-02-0.105D-01-0.152D-02 0.222D-01 0.251D+00 0.737D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.21D-06 DE=-1.95D-09 OVMax= 5.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.10D+00 9.54D-01 1.02D+00 9.93D-01 CP: 9.97D-01 E= -1403.72339617225 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72339617225 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.380D-02-0.110D-01-0.416D-01 0.315D-02 0.278D+00 Coeff-Com: 0.768D+00 Coeff: -0.494D-04 0.380D-02-0.110D-01-0.416D-01 0.315D-02 0.278D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.59D-07 DE=-1.61D-10 OVMax= 2.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.10D+00 9.54D-01 1.03D+00 1.04D+00 CP: 1.09D+00 8.88D-01 E= -1403.72339617232 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72339617232 IErMin= 8 ErrMin= 5.07D-08 ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-04 0.261D-02-0.513D-02-0.217D-01-0.173D-01 0.764D-01 Coeff-Com: 0.351D+00 0.614D+00 Coeff: -0.982D-04 0.261D-02-0.513D-02-0.217D-01-0.173D-01 0.764D-01 Coeff: 0.351D+00 0.614D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=1.87D-07 DE=-7.28D-11 OVMax= 4.11D-07 Error on total polarization charges = 0.00967 SCF Done: E(RM062X) = -1403.72339617 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790637272D+03 PE=-6.846909360037D+03 EE= 2.271438839836D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.18 (included in total energy above) Leave Link 502 at Thu Mar 1 19:55:10 2018, MaxMem= 3087007744 cpu: 9512.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:55:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57698192D+02 Leave Link 801 at Thu Mar 1 19:55:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:55:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:55:11 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:55:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:55:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87846. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Thu Mar 1 19:55:31 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:55:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:59:19 2018, MaxMem= 3087007744 cpu: 2735.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.27781226D+00-3.27754578D-01 2.48377560D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000266985 -0.000254176 0.000109042 2 6 -0.000039355 -0.000037259 0.000050811 3 6 0.000008236 0.000055060 0.000027105 4 6 -0.000036049 -0.000094876 0.000080819 5 6 0.000063660 0.000084661 0.000034575 6 6 0.000020262 -0.000066794 0.000088867 7 6 0.000065691 0.000025043 0.000064832 8 8 -0.000151502 -0.000102118 -0.000125899 9 14 -0.000076095 0.000103620 -0.000149138 10 1 -0.000018379 -0.000021249 -0.000002620 11 6 0.000086886 -0.000117567 0.000103818 12 6 -0.000143537 0.000099866 -0.000011642 13 6 0.000028180 0.000005489 -0.000046128 14 6 0.000086509 -0.000021776 -0.000040374 15 6 0.000032882 0.000001900 -0.000038001 16 6 0.000148307 -0.000055412 -0.000030568 17 6 0.000093179 -0.000030437 -0.000028031 18 6 0.000152195 -0.000057679 -0.000022680 19 1 0.000007182 -0.000001666 -0.000003650 20 1 -0.000001071 0.000001623 -0.000003039 21 1 0.000016434 -0.000006180 -0.000002679 22 1 0.000008001 -0.000002760 -0.000001941 23 1 0.000016821 -0.000007125 -0.000002193 24 1 -0.000020552 0.000004859 0.000000593 25 1 -0.000016179 0.000013398 -0.000002943 26 6 0.000064613 0.000014177 0.000049208 27 6 0.000001348 0.000161288 -0.000008871 28 1 0.000008775 0.000004200 0.000004873 29 1 0.000000009 0.000008648 0.000000013 30 1 -0.000004641 -0.000014298 0.000009417 31 1 0.000014051 0.000008869 0.000005051 32 1 -0.000001957 -0.000005188 0.000007859 33 1 0.000007587 0.000021709 -0.000004839 34 1 0.000017945 0.000000161 0.000004681 35 1 0.000016539 -0.000020017 0.000016396 36 1 0.000006885 0.000013731 0.000000195 37 1 0.000002356 -0.000009660 0.000009344 38 1 -0.000007982 0.000020303 -0.000002104 39 8 -0.000181966 0.000256998 -0.000132400 40 1 -0.000015937 0.000016486 -0.000008018 41 1 0.000007651 0.000004146 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266985 RMS 0.000069494 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:59:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 300 Point Number: 120 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.942792 -0.136599 -1.219598 2 6 1.906384 -0.360895 0.599642 3 6 2.999634 -0.770762 1.363702 4 6 0.693720 -0.120992 1.244653 5 6 2.880555 -0.938079 2.735315 6 6 0.569457 -0.297166 2.616668 7 6 1.663928 -0.703927 3.364634 8 8 -1.228014 -0.155740 -2.041764 9 14 -2.607018 0.645728 -1.678744 10 1 -0.353677 0.248161 -1.934279 11 6 1.954039 -1.901415 -1.840106 12 6 3.745618 0.104998 -1.622083 13 6 -2.793290 1.061669 0.123708 14 6 -3.321633 0.141778 1.034177 15 6 -2.370365 2.302191 0.605904 16 6 -3.423899 0.453396 2.382648 17 6 -2.462438 2.616575 1.955612 18 6 -2.991759 1.691055 2.844265 19 1 -3.666884 -0.822981 0.680245 20 1 -1.966283 3.039043 -0.081192 21 1 -3.842390 -0.266501 3.074901 22 1 -2.128336 3.582682 2.312195 23 1 -3.071965 1.935180 3.896322 24 1 3.794791 0.783870 -2.475275 25 1 4.270475 0.590159 -0.799096 26 6 3.198917 -2.017066 -2.722525 27 6 4.316530 -1.264748 -2.003512 28 1 1.573477 -0.835461 4.435410 29 1 3.955210 -0.961560 0.890394 30 1 -0.166954 0.208651 0.673030 31 1 3.459171 -3.059926 -2.910434 32 1 3.010973 -1.547683 -3.692281 33 1 4.598423 -1.820108 -1.105442 34 1 2.018690 -2.581195 -0.988833 35 1 1.031228 -2.118846 -2.376390 36 1 3.738966 -1.253156 3.315234 37 1 -0.383179 -0.106050 3.094727 38 1 5.210801 -1.167911 -2.621457 39 8 -3.828260 -0.377007 -2.058542 40 1 -3.680893 -0.983073 -2.788280 41 1 -2.666246 1.905065 -2.451743 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 13.94973 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. Point Number121 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:59:20 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.940161 -0.139031 -1.218536 2 6 0 1.905368 -0.361819 0.600891 3 6 0 2.999869 -0.769422 1.364385 4 6 0 0.692829 -0.123347 1.246657 5 6 0 2.882135 -0.935977 2.736194 6 6 0 0.569928 -0.298793 2.618899 7 6 0 1.665614 -0.703311 3.366285 8 8 0 -1.230956 -0.157797 -2.044164 9 14 0 -2.607822 0.646893 -1.680306 10 1 0 -0.355596 0.243457 -1.934761 11 6 0 1.956257 -1.904305 -1.837526 12 6 0 3.742051 0.107542 -1.622346 13 6 0 -2.792573 1.061828 0.122541 14 6 0 -3.319476 0.141217 1.033137 15 6 0 -2.369534 2.302221 0.604927 16 6 0 -3.420205 0.452027 2.381900 17 6 0 -2.460106 2.615825 1.954928 18 6 0 -2.987970 1.689603 2.843692 19 1 0 -3.664774 -0.823509 0.679136 20 1 0 -1.966545 3.039579 -0.082259 21 1 0 -3.837551 -0.268430 3.074264 22 1 0 -2.125938 3.581858 2.311651 23 1 0 -3.066977 1.933092 3.895988 24 1 0 3.788705 0.786341 -2.475734 25 1 0 4.266077 0.594393 -0.799825 26 6 0 3.200487 -2.016682 -2.721273 27 6 0 4.316599 -1.260690 -2.003782 28 1 0 1.576191 -0.834263 4.437219 29 1 0 3.955365 -0.959057 0.890438 30 1 0 -0.168808 0.204626 0.675507 31 1 0 3.463644 -3.058858 -2.908950 32 1 0 3.010071 -1.548336 -3.691049 33 1 0 4.601094 -1.814809 -1.105769 34 1 0 2.024164 -2.583144 -0.985747 35 1 0 1.033557 -2.125226 -2.372580 36 1 0 3.741496 -1.249276 3.315669 37 1 0 -0.382632 -0.108848 3.097572 38 1 0 5.209930 -1.161468 -2.622705 39 8 0 -3.831754 -0.372294 -2.061037 40 1 0 -3.685700 -0.978446 -2.790970 41 1 0 -2.664083 1.907165 -2.452013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833347 0.000000 3 C 2.862142 1.395347 0.000000 4 C 2.762835 1.394322 2.398688 0.000000 5 C 4.142744 2.417282 1.386889 2.769864 0.000000 6 C 4.077863 2.420687 2.774870 1.388860 2.401262 7 C 4.627566 2.796694 2.406700 2.403225 1.389629 8 O 3.276888 4.107855 5.467374 3.812039 6.354126 9 Si 4.638432 5.156573 6.536229 4.478245 7.221536 10 H 2.435113 3.450775 4.813464 3.369742 5.804463 11 C 1.870722 2.885781 3.553775 3.778921 4.765903 12 C 1.862973 2.921726 3.200072 4.193118 4.563470 13 C 5.063528 4.932164 6.200648 3.849195 6.559323 14 C 5.728207 5.266771 6.393208 4.026683 6.520792 15 C 5.278086 5.037054 6.232355 3.958947 6.527500 16 C 6.484289 5.674158 6.613972 4.305448 6.463093 17 C 6.084608 5.455011 6.451354 4.236238 6.462601 18 C 6.643197 5.760490 6.639982 4.402907 6.431435 19 H 5.956925 5.589791 6.699996 4.449832 6.863392 20 H 5.163045 5.198837 6.423903 4.340781 6.874476 21 H 7.199085 6.253592 7.065761 4.887283 6.761219 22 H 6.545257 5.893277 6.790054 4.775793 6.758095 23 H 7.451408 6.391283 7.107687 5.038257 6.705864 24 H 2.419499 3.785611 4.217722 4.926274 5.563492 25 H 2.474493 2.906767 2.854310 4.179874 4.093991 26 C 2.715182 3.930989 4.276506 5.061377 5.572542 27 C 2.742661 3.661465 3.649613 4.999061 4.962913 28 H 5.709938 3.879301 3.387237 3.386062 2.146933 29 H 3.030060 2.154767 1.083310 3.386657 2.135222 30 H 2.855389 2.151426 3.385828 1.084526 3.854304 31 H 3.701877 4.692678 4.870113 5.793420 6.059079 32 H 3.040423 4.587913 5.115098 5.637477 6.457616 33 H 3.146667 3.505825 3.123847 4.865130 4.299750 34 H 2.456611 2.732365 3.124853 3.578643 4.159582 35 H 2.469559 3.565276 4.435031 4.150000 5.561577 36 H 5.003645 3.395433 2.141910 3.852648 1.082797 37 H 4.901536 3.395932 3.857668 2.140727 3.387246 38 H 3.702494 4.685204 4.575474 6.037703 5.846989 39 O 5.837740 6.324598 7.652600 5.610228 8.270881 40 H 5.901480 6.568485 7.874484 6.017071 8.584160 41 H 5.187238 5.945452 7.335486 5.391845 8.109345 6 7 8 9 10 6 C 0.000000 7 C 1.386632 0.000000 8 O 5.000722 6.161223 0.000000 9 Si 5.429142 6.749325 1.635749 0.000000 10 H 4.678295 5.751760 0.969138 2.302179 0.000000 11 C 4.935514 5.348505 3.640236 5.231075 3.157056 12 C 5.311838 5.464019 4.997913 6.373001 4.111786 13 C 4.403352 5.789044 2.936110 1.859183 3.292579 14 C 4.223236 5.568477 3.731100 2.850427 4.195648 15 C 4.411553 5.739403 3.790215 2.831816 3.839853 16 C 4.067071 5.307484 4.975413 4.147222 5.298008 17 C 4.256403 5.479978 5.019614 4.136840 5.018643 18 C 4.082021 5.258801 5.512814 4.658145 5.643965 19 H 4.687292 5.970616 3.712547 2.974255 4.349888 20 H 4.987452 6.252540 3.822744 2.947870 3.720916 21 H 4.431044 5.528040 5.744988 4.995596 6.121794 22 H 4.735140 5.818143 5.810261 4.978147 5.684280 23 H 4.454139 5.443218 6.559588 5.741097 6.648615 24 H 6.123179 6.391851 5.125880 6.447302 4.214571 25 H 5.113411 5.079657 5.686083 6.930259 4.771907 26 C 6.195838 6.413979 4.853001 6.474156 4.286322 27 C 6.027600 6.014649 5.656269 7.189653 4.908832 28 H 2.146062 1.082611 7.095493 7.558036 6.745029 29 H 3.858070 3.382038 6.012640 7.229331 5.292653 30 H 2.139143 3.380789 2.942129 3.419685 2.617231 31 H 6.822658 6.939747 5.585990 7.218369 5.142074 32 H 6.879760 7.233781 4.757325 6.357896 4.197950 33 H 5.694010 5.463674 6.135070 7.639276 5.430696 34 H 4.508495 4.754210 4.195041 5.689538 3.814913 35 H 5.335323 5.946084 3.017724 4.628555 2.780664 36 H 3.383452 2.147074 7.392187 8.298738 6.825059 37 H 1.082856 2.149629 5.211478 5.324540 5.044722 38 H 7.053243 6.974244 6.544240 8.079327 5.781190 39 O 6.425108 7.732170 2.609682 1.637591 3.532529 40 H 6.916573 8.162356 2.693872 2.244353 3.649073 41 H 6.406187 7.708012 2.546421 1.478845 2.892159 11 12 13 14 15 11 C 0.000000 12 C 2.698683 0.000000 13 C 5.932217 6.830564 0.000000 14 C 6.344937 7.544395 1.397977 0.000000 15 C 6.509447 6.865044 1.396507 2.399103 0.000000 16 C 7.229259 8.212829 2.422908 1.387771 2.772140 17 C 7.370112 7.586509 2.425507 2.777032 1.388904 18 C 7.699049 8.230528 2.799454 2.405308 2.402048 19 H 6.252814 7.811832 2.150588 1.084086 3.384278 20 H 6.550673 6.599755 2.153082 3.387482 1.085505 21 H 7.769811 8.924677 3.402093 2.145323 3.854990 22 H 7.998622 7.872769 3.403991 3.859682 2.147025 23 H 8.534148 8.952513 3.882435 3.386811 3.384341 24 H 3.317341 1.091429 7.080971 7.953276 7.050693 25 H 3.557469 1.090031 7.133989 7.817016 6.994379 26 C 1.530276 2.452195 7.313089 7.827007 7.793694 27 C 2.452162 1.532207 7.775324 8.336538 8.012744 28 H 6.376666 6.503559 6.426330 6.042094 6.331883 29 H 3.511655 2.738105 7.085783 7.358960 7.121924 30 H 3.908813 4.537000 2.815087 3.171535 3.041066 31 H 2.180174 3.429133 8.081476 8.472972 8.666860 32 H 2.161663 2.749047 7.418025 8.076862 7.888114 33 H 2.745658 2.168004 8.028082 8.434239 8.274423 34 H 1.091312 3.255178 6.141261 6.328707 6.760297 35 H 1.089250 3.589435 5.569759 5.973657 6.328417 36 H 5.492864 5.121029 7.630946 7.549885 7.570069 37 H 5.748848 6.271957 4.003637 3.598538 3.996788 38 H 3.428513 2.183065 8.747541 9.370856 8.936611 39 O 5.991501 7.601658 2.811515 3.178056 4.049503 40 H 5.796373 7.597139 3.667280 4.001445 4.901753 41 H 6.021000 6.705635 2.712827 3.961614 3.096402 16 17 18 19 20 16 C 0.000000 17 C 2.405435 0.000000 18 C 1.389847 1.387958 0.000000 19 H 2.141544 3.861074 3.385129 0.000000 20 H 3.857542 2.138528 3.380375 4.288024 0.000000 21 H 1.082868 3.386620 2.146822 2.464671 4.940367 22 H 3.387610 1.082653 2.146344 4.943721 2.459731 23 H 2.147275 2.145258 1.082985 4.278359 4.273373 24 H 8.699239 7.875622 8.662303 8.252222 6.627873 25 H 8.320011 7.544295 8.191209 8.191225 6.733454 26 C 8.716103 8.681549 9.110564 7.753595 7.695998 27 C 9.056806 8.753427 9.249809 8.431577 7.852544 28 H 5.553635 5.861448 5.453512 6.449110 6.926999 29 H 7.656021 7.420997 7.683782 7.624273 7.211397 30 H 3.680295 3.563825 3.854071 3.644016 3.441370 31 H 9.365190 9.536779 9.862256 8.287671 8.641068 32 H 9.068109 8.896074 9.442647 8.011082 7.670660 33 H 9.035686 8.880255 9.245163 8.514289 8.230828 34 H 7.084805 7.468971 7.618560 6.183216 6.953924 35 H 7.005948 7.308254 7.611511 5.751674 6.396983 36 H 7.419995 7.433068 7.358362 7.873082 7.907080 37 H 3.170744 3.611838 3.175952 4.139085 4.746861 38 H 10.105873 9.698047 10.257469 9.475058 8.695082 39 O 4.537462 5.190207 5.386999 2.782090 4.362962 40 H 5.373576 6.078192 6.273335 3.473627 5.141705 41 H 5.104493 4.468214 5.310059 4.273412 2.717472 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.472998 2.472672 0.000000 24 H 9.490774 8.106600 9.429436 0.000000 25 H 9.023404 7.711296 8.810020 1.753111 0.000000 26 C 9.283243 9.221972 9.933275 2.874583 3.412500 27 C 9.657188 9.142183 9.976208 2.166044 2.212102 28 H 5.611275 6.142143 5.432329 7.437103 6.058315 29 H 8.122536 7.721528 8.167689 3.795433 2.316623 30 H 4.408797 4.232378 4.664599 5.092212 4.690067 31 H 9.843413 10.129028 10.671259 3.883155 4.294013 32 H 9.710692 9.419654 10.325405 2.744809 3.811563 33 H 9.543306 9.276622 9.892606 3.050043 2.451549 34 H 7.496752 8.130401 8.375407 4.084984 3.893261 35 H 7.539462 8.030892 8.519347 4.009826 4.507668 36 H 7.646064 7.666465 7.537874 6.138918 4.539999 37 H 3.458681 4.156693 3.465934 7.018771 6.106943 38 H 10.728927 10.033043 10.980749 2.415665 2.701258 39 O 5.136355 6.137224 6.433183 7.719183 8.252272 40 H 5.910005 7.018972 7.319515 7.686388 8.346810 41 H 6.053922 5.078059 6.360826 6.549449 7.244323 26 27 28 29 30 26 C 0.000000 27 C 1.527097 0.000000 28 H 7.435083 7.012715 0.000000 29 H 3.838342 2.932232 4.272669 0.000000 30 H 5.274890 5.426289 4.274902 4.290589 0.000000 31 H 1.091148 2.186383 7.904272 4.368788 6.057505 32 H 1.093651 2.153283 8.284604 4.714961 5.678464 33 H 2.147627 1.092892 6.390323 2.265860 5.477501 34 H 2.171788 2.835584 5.715577 3.144403 3.916701 35 H 2.197488 3.414938 6.952295 4.532572 4.020538 36 H 6.109523 5.350460 2.473592 2.451879 4.937080 37 H 7.094894 7.030883 2.481506 4.940902 2.451608 38 H 2.186085 1.091307 7.946927 3.735918 6.455636 39 O 7.252057 8.196839 8.466795 8.348336 4.608544 40 H 6.964363 8.045875 8.941757 8.481687 5.077859 41 H 7.061321 7.678941 8.541479 7.950113 4.348151 31 32 33 34 35 31 H 0.000000 32 H 1.760422 0.000000 33 H 2.468382 3.047299 0.000000 34 H 2.448902 3.059657 2.691711 0.000000 35 H 2.657948 2.444948 3.798485 1.764738 0.000000 36 H 6.488272 7.051136 4.539587 4.819814 6.360535 37 H 7.718465 7.724502 6.739132 5.346802 5.999494 38 H 2.594521 2.475965 1.760293 3.853557 4.293423 39 O 7.820448 7.130959 8.608501 6.351053 5.180837 40 H 7.446821 6.779990 8.497667 6.199712 4.874581 41 H 7.900583 6.758085 8.273346 6.655259 5.471657 36 37 38 39 40 36 H 0.000000 37 H 4.284458 0.000000 38 H 6.117866 8.068849 0.000000 39 O 9.329104 6.211046 9.093421 0.000000 40 H 9.619129 6.807451 8.899103 0.959977 0.000000 41 H 9.179364 6.329867 8.452557 2.590800 3.079828 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3752435 0.1877413 0.1388653 Leave Link 202 at Thu Mar 1 19:59:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9524889066 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436425 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9497452641 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3478 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 392.400 Ang**2 GePol: Cavity volume = 493.456 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146278867 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9351173773 Hartrees. Leave Link 301 at Thu Mar 1 19:59:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40753 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 19:59:24 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:59:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 0.000059 0.000037 Rot= 1.000000 0.000000 -0.000008 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18615650672 Leave Link 401 at Thu Mar 1 19:59:31 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 7.84D-15 for 1346 9. Iteration 1 A^-1*A deviation from unit magnitude is 1.73D-14 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 6.08D-15 for 1060 993. E= -1403.72339237735 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72339237735 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.27D-04 OVMax= 9.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72341876976 Delta-E= -0.000026392411 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72341876976 IErMin= 2 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.93D-04 DE=-2.64D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.09D+00 E= -1403.72341996526 Delta-E= -0.000001195499 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72341996526 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.436D+00 0.620D+00 Coeff: -0.565D-01 0.436D+00 0.620D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.78D-05 DE=-1.20D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.09D+00 7.99D-01 E= -1403.72342014326 Delta-E= -0.000000178000 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72342014326 IErMin= 4 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.849D-01 0.236D+00 0.846D+00 Coeff: 0.205D-02-0.849D-01 0.236D+00 0.846D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.67D-05 DE=-1.78D-07 OVMax= 3.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.10D+00 9.32D-01 9.86D-01 E= -1403.72342017357 Delta-E= -0.000000030313 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72342017357 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.542D-01 0.794D-01 0.360D+00 0.611D+00 Coeff: 0.302D-02-0.542D-01 0.794D-01 0.360D+00 0.611D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=3.17D-06 DE=-3.03D-08 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.10D+00 9.48D-01 1.02D+00 9.19D-01 E= -1403.72342017538 Delta-E= -0.000000001808 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72342017538 IErMin= 6 ErrMin= 6.36D-07 ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.104D-01-0.151D-02 0.219D-01 0.250D+00 0.739D+00 Coeff: 0.101D-02-0.104D-01-0.151D-02 0.219D-01 0.250D+00 0.739D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.23D-06 DE=-1.81D-09 OVMax= 5.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.10D+00 9.54D-01 1.02D+00 9.95D-01 CP: 9.97D-01 E= -1403.72342017570 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72342017570 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-04 0.380D-02-0.110D-01-0.417D-01 0.293D-02 0.278D+00 Coeff-Com: 0.768D+00 Coeff: -0.500D-04 0.380D-02-0.110D-01-0.417D-01 0.293D-02 0.278D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.63D-07 DE=-3.26D-10 OVMax= 2.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.10D+00 9.54D-01 1.03D+00 1.04D+00 CP: 1.09D+00 8.88D-01 E= -1403.72342017573 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72342017573 IErMin= 8 ErrMin= 5.04D-08 ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-04 0.261D-02-0.512D-02-0.218D-01-0.175D-01 0.762D-01 Coeff-Com: 0.352D+00 0.613D+00 Coeff: -0.985D-04 0.261D-02-0.512D-02-0.218D-01-0.175D-01 0.762D-01 Coeff: 0.352D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=1.89D-07 DE=-2.96D-11 OVMax= 4.10D-07 Error on total polarization charges = 0.00967 SCF Done: E(RM062X) = -1403.72342018 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790590565D+03 PE=-6.846865749038D+03 EE= 2.271416620919D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.18 (included in total energy above) Leave Link 502 at Thu Mar 1 20:12:38 2018, MaxMem= 3087007744 cpu: 9378.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:12:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57639997D+02 Leave Link 801 at Thu Mar 1 20:12:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:12:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:12:39 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:12:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:12:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40753 LenP2D= 87833. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Thu Mar 1 20:12:59 2018, MaxMem= 3087007744 cpu: 236.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:12:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:16:48 2018, MaxMem= 3087007744 cpu: 2743.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.28236314D+00-3.28070398D-01 2.50736961D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000269092 -0.000257733 0.000111173 2 6 -0.000039858 -0.000037548 0.000051526 3 6 0.000007568 0.000053514 0.000027254 4 6 -0.000035868 -0.000093664 0.000082305 5 6 0.000063691 0.000083675 0.000034545 6 6 0.000021061 -0.000065095 0.000090266 7 6 0.000066433 0.000025630 0.000065796 8 8 -0.000150794 -0.000100597 -0.000126961 9 14 -0.000074977 0.000103936 -0.000149551 10 1 -0.000018046 -0.000021000 -0.000002623 11 6 0.000087769 -0.000118977 0.000105718 12 6 -0.000145287 0.000100266 -0.000011735 13 6 0.000028647 0.000005401 -0.000046483 14 6 0.000086389 -0.000021922 -0.000040997 15 6 0.000033698 0.000001432 -0.000038008 16 6 0.000147743 -0.000055564 -0.000031247 17 6 0.000093673 -0.000030909 -0.000028088 18 6 0.000151986 -0.000058192 -0.000023078 19 1 0.000007129 -0.000001650 -0.000003694 20 1 -0.000000927 0.000001625 -0.000003068 21 1 0.000016304 -0.000006229 -0.000002705 22 1 0.000008061 -0.000002822 -0.000001938 23 1 0.000016757 -0.000007167 -0.000002193 24 1 -0.000020748 0.000004969 0.000000701 25 1 -0.000016268 0.000013344 -0.000002837 26 6 0.000063092 0.000015730 0.000047504 27 6 0.000000108 0.000162986 -0.000011792 28 1 0.000008876 0.000004280 0.000004918 29 1 -0.000000024 0.000008358 -0.000000079 30 1 -0.000004780 -0.000014108 0.000009497 31 1 0.000013964 0.000009142 0.000004689 32 1 -0.000002266 -0.000005213 0.000008066 33 1 0.000007658 0.000021996 -0.000005411 34 1 0.000018381 0.000000835 0.000004185 35 1 0.000017424 -0.000020237 0.000017317 36 1 0.000006951 0.000013526 0.000000199 37 1 0.000002379 -0.000009386 0.000009510 38 1 -0.000008413 0.000020512 -0.000002397 39 8 -0.000180252 0.000256158 -0.000132558 40 1 -0.000015721 0.000016435 -0.000007906 41 1 0.000007578 0.000004265 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269092 RMS 0.000069746 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:16:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 300 Point Number: 121 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.940161 -0.139031 -1.218536 2 6 1.905368 -0.361819 0.600891 3 6 2.999869 -0.769422 1.364385 4 6 0.692829 -0.123347 1.246657 5 6 2.882135 -0.935977 2.736194 6 6 0.569928 -0.298793 2.618899 7 6 1.665614 -0.703311 3.366285 8 8 -1.230956 -0.157797 -2.044164 9 14 -2.607822 0.646893 -1.680306 10 1 -0.355596 0.243457 -1.934761 11 6 1.956257 -1.904305 -1.837526 12 6 3.742051 0.107542 -1.622346 13 6 -2.792573 1.061828 0.122541 14 6 -3.319476 0.141217 1.033137 15 6 -2.369534 2.302221 0.604927 16 6 -3.420205 0.452027 2.381900 17 6 -2.460106 2.615825 1.954928 18 6 -2.987970 1.689603 2.843692 19 1 -3.664774 -0.823509 0.679136 20 1 -1.966545 3.039579 -0.082259 21 1 -3.837551 -0.268430 3.074264 22 1 -2.125938 3.581858 2.311651 23 1 -3.066977 1.933092 3.895988 24 1 3.788705 0.786341 -2.475734 25 1 4.266077 0.594393 -0.799825 26 6 3.200487 -2.016682 -2.721273 27 6 4.316599 -1.260690 -2.003782 28 1 1.576191 -0.834263 4.437219 29 1 3.955365 -0.959057 0.890438 30 1 -0.168808 0.204626 0.675507 31 1 3.463644 -3.058858 -2.908950 32 1 3.010071 -1.548336 -3.691049 33 1 4.601094 -1.814809 -1.105769 34 1 2.024164 -2.583144 -0.985747 35 1 1.033557 -2.125226 -2.372580 36 1 3.741496 -1.249276 3.315669 37 1 -0.382632 -0.108848 3.097572 38 1 5.209930 -1.161468 -2.622705 39 8 -3.831754 -0.372294 -2.061037 40 1 -3.685700 -0.978446 -2.790970 41 1 -2.664083 1.907165 -2.452013 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.06618 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. Point Number122 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:16:50 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.937517 -0.141488 -1.217457 2 6 0 1.904343 -0.362747 0.602155 3 6 0 3.000085 -0.768123 1.365067 4 6 0 0.691947 -0.125664 1.248691 5 6 0 2.883709 -0.933906 2.737073 6 6 0 0.570420 -0.300375 2.621160 7 6 0 1.667314 -0.702682 3.367950 8 8 0 -1.233876 -0.159813 -2.046576 9 14 0 -2.608612 0.648056 -1.681869 10 1 0 -0.357506 0.238792 -1.935248 11 6 0 1.958501 -1.907211 -1.834906 12 6 0 3.738451 0.110088 -1.622610 13 6 0 -2.791848 1.061983 0.121371 14 6 0 -3.317332 0.140656 1.032085 15 6 0 -2.368686 2.302240 0.603954 16 6 0 -3.416536 0.450657 2.381136 17 6 0 -2.457769 2.615064 1.954245 18 6 0 -2.984197 1.688145 2.843111 19 1 0 -3.662681 -0.824032 0.678008 20 1 0 -1.966773 3.040101 -0.083314 21 1 0 -3.832752 -0.270356 3.073603 22 1 0 -2.123527 3.581017 2.311113 23 1 0 -3.062015 1.930999 3.895644 24 1 0 3.782569 0.788847 -2.476163 25 1 0 4.261653 0.598592 -0.800542 26 6 0 3.202018 -2.016263 -2.720061 27 6 0 4.316638 -1.256598 -2.004127 28 1 0 1.578926 -0.833046 4.439044 29 1 0 3.955485 -0.956634 0.890465 30 1 0 -0.170647 0.200658 0.678023 31 1 0 3.468090 -3.057733 -2.907559 32 1 0 3.009068 -1.548934 -3.689829 33 1 0 4.603788 -1.809489 -1.106205 34 1 0 2.029770 -2.585077 -0.982616 35 1 0 1.035898 -2.131683 -2.368654 36 1 0 3.744014 -1.245454 3.316090 37 1 0 -0.382051 -0.111570 3.100459 38 1 0 5.208987 -1.154960 -2.624069 39 8 0 -3.835199 -0.367605 -2.063525 40 1 0 -3.690431 -0.973859 -2.793633 41 1 0 -2.661943 1.909251 -2.452287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833316 0.000000 3 C 2.862019 1.395355 0.000000 4 C 2.762894 1.394317 2.398708 0.000000 5 C 4.142646 2.417282 1.386877 2.769902 0.000000 6 C 4.077889 2.420665 2.774857 1.388871 2.401271 7 C 4.627517 2.796669 2.406680 2.403237 1.389636 8 O 3.278034 4.111615 5.471360 3.816903 6.359011 9 Si 4.637494 5.158028 6.538109 4.481129 7.224628 10 H 2.434536 3.451989 4.814496 3.372188 5.806141 11 C 1.870685 2.885753 3.552780 3.779767 4.765115 12 C 1.863009 2.921833 3.200414 4.192987 4.563699 13 C 5.060405 4.931046 6.200206 3.849439 6.560291 14 C 5.723066 5.263472 6.391128 4.023948 6.520320 15 C 5.275673 5.035965 6.231383 3.959530 6.527671 16 C 6.478147 5.669052 6.609906 4.300490 6.460402 17 C 6.080856 5.451928 6.448353 4.234395 6.460603 18 C 6.637698 5.755507 6.635473 4.398422 6.427963 19 H 5.951544 5.586617 6.698331 4.447042 6.863457 20 H 5.162583 5.199498 6.424177 4.343397 6.875644 21 H 7.192066 6.247467 7.060775 4.880998 6.757544 22 H 6.542166 5.890463 6.786857 4.774424 6.755619 23 H 7.445423 6.385378 7.101982 5.032738 6.700865 24 H 2.419520 3.785492 4.217995 4.925730 5.563601 25 H 2.474498 2.906655 2.854702 4.179319 4.094142 26 C 2.715062 3.931310 4.276318 5.062195 5.572534 27 C 2.742724 3.662082 3.650121 4.999822 4.963506 28 H 5.709890 3.879277 3.387218 3.386070 2.146937 29 H 3.029850 2.154764 1.083315 3.386667 2.135224 30 H 2.855567 2.151456 3.385869 1.084535 3.854350 31 H 3.701836 4.693224 4.869977 5.794689 6.059209 32 H 3.040024 4.587874 5.114852 5.637706 6.457480 33 H 3.146999 3.506930 3.124658 4.866549 4.300710 34 H 2.456581 2.732395 3.123211 3.580114 4.158325 35 H 2.469625 3.564974 4.433734 4.150614 5.560353 36 H 5.003521 3.395439 2.141908 3.852685 1.082797 37 H 4.901600 3.395910 3.857654 2.140727 3.387252 38 H 3.702459 4.685809 4.576254 6.038326 5.847874 39 O 5.838768 6.328366 7.657465 5.614656 8.277087 40 H 5.903471 6.573152 7.880363 6.022048 8.591253 41 H 5.185110 5.944961 7.334786 5.393208 8.109701 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 O 5.006296 6.166742 0.000000 9 Si 5.433399 6.753423 1.635715 0.000000 10 H 4.681090 5.754145 0.969177 2.301994 0.000000 11 C 4.936113 5.348401 3.645474 5.235584 3.159001 12 C 5.311732 5.464056 4.997663 6.370097 4.109887 13 C 4.405656 5.791238 2.935993 1.859190 3.291405 14 C 4.223065 5.569037 3.729507 2.850489 4.192287 15 C 4.413737 5.740952 3.791412 2.831763 3.840600 16 C 4.064170 5.305613 4.974064 4.147254 5.294689 17 C 4.256112 5.479261 5.020401 4.136811 5.018559 18 C 4.079066 5.256240 5.512496 4.658143 5.642061 19 H 4.687131 5.971546 3.709938 2.974411 4.345444 20 H 4.991022 6.255096 3.825047 2.947748 3.723806 21 H 4.426458 5.524878 5.743049 4.995650 6.117611 22 H 4.734838 5.816997 5.811604 4.978100 5.685146 23 H 4.449486 5.438868 6.559235 5.741095 6.646596 24 H 6.122664 6.391606 5.123399 6.441888 4.211338 25 H 5.112865 5.079394 5.685825 6.926740 4.770077 26 C 6.196630 6.414413 4.855630 6.476099 4.286189 27 C 6.028415 6.015393 5.657998 7.189621 4.908009 28 H 2.146048 1.082612 7.101293 7.562719 6.747607 29 H 3.858063 3.382034 6.015862 7.230443 5.292975 30 H 2.139158 3.380803 2.946835 3.422416 2.620221 31 H 6.823947 6.940539 5.589966 7.222292 5.142728 32 H 6.880006 7.233858 4.757364 6.357436 4.196229 33 H 5.695501 5.464977 6.138733 7.641311 5.431133 34 H 4.509631 4.754179 4.203012 5.697078 3.818486 35 H 5.335598 5.945533 3.023885 4.634768 2.783625 36 H 3.383460 2.147085 7.397040 8.301858 6.826566 37 H 1.082855 2.149619 5.217269 5.329659 5.047940 38 H 7.054010 6.975121 6.544792 8.077962 5.779521 39 O 6.431195 7.738918 2.609665 1.637603 3.532496 40 H 6.923035 8.169705 2.693590 2.244317 3.649074 41 H 6.408625 7.709722 2.546566 1.478851 2.892782 11 12 13 14 15 11 C 0.000000 12 C 2.698664 0.000000 13 C 5.933713 6.825861 0.000000 14 C 6.344117 7.538728 1.397990 0.000000 15 C 6.510920 6.860047 1.396492 2.399098 0.000000 16 C 7.226727 8.206084 2.422910 1.387761 2.772134 17 C 7.369673 7.580366 2.425510 2.777035 1.388914 18 C 7.696798 8.223560 2.799455 2.405310 2.402039 19 H 6.251856 7.806548 2.150638 1.084094 3.384299 20 H 6.553758 6.595756 2.153043 3.387463 1.085499 21 H 7.766040 8.917527 3.402100 2.145317 3.854985 22 H 7.998318 7.866659 3.403992 3.859685 2.147037 23 H 8.530923 8.945009 3.882437 3.386810 3.384339 24 H 3.317704 1.091427 7.074231 7.945851 7.043821 25 H 3.557171 1.090033 7.128571 7.810841 6.988306 26 C 1.530270 2.452249 7.312712 7.825140 7.793028 27 C 2.452089 1.532216 7.773296 8.333570 8.010054 28 H 6.376547 6.503592 6.429393 6.043906 6.334159 29 H 3.509870 2.738712 7.084689 7.356491 7.120217 30 H 3.910396 4.536757 2.814682 3.167110 3.041958 31 H 2.180170 3.429181 8.082902 8.473042 8.667641 32 H 2.161664 2.749136 7.415710 8.073074 7.885959 33 H 2.745559 2.168007 8.027934 8.433237 8.273231 34 H 1.091320 3.254705 6.145554 6.330888 6.763838 35 H 1.089252 3.589695 5.572375 5.973204 6.331451 36 H 5.491697 5.121356 7.632037 7.549873 7.570134 37 H 5.749812 6.271766 4.007407 3.599675 4.000717 38 H 3.428457 2.183058 8.744464 9.367188 8.932721 39 O 5.999135 7.601499 2.811774 3.179515 4.048973 40 H 5.805234 7.598324 3.667336 4.002183 4.901371 41 H 6.024537 6.700030 2.712647 3.962109 3.095327 16 17 18 19 20 16 C 0.000000 17 C 2.405437 0.000000 18 C 1.389862 1.387943 0.000000 19 H 2.141509 3.861085 3.385121 0.000000 20 H 3.857531 2.138546 3.380369 4.288034 0.000000 21 H 1.082869 3.386619 2.146835 2.464621 4.940357 22 H 3.387614 1.082653 2.146331 4.943732 2.459765 23 H 2.147285 2.145248 1.082986 4.278338 4.273379 24 H 8.691078 7.867999 8.654047 8.245115 6.621843 25 H 8.312614 7.536951 8.183256 8.185660 6.728199 26 C 8.712816 8.679373 9.107183 7.751927 7.696470 27 C 9.052471 8.749346 9.244967 8.429145 7.850630 28 H 5.553154 5.861620 5.452109 6.451350 6.930004 29 H 7.651749 7.417444 7.678989 7.622281 7.210774 30 H 3.674084 3.562166 3.849193 3.639271 3.445016 31 H 9.363609 9.535909 9.860303 8.288161 8.642782 32 H 9.063298 8.892736 9.438072 8.007229 7.669758 33 H 9.033018 8.877421 9.241648 8.514050 8.230255 34 H 7.084685 7.470250 7.618168 6.185706 6.958716 35 H 7.003796 7.309225 7.610174 5.750543 6.402043 36 H 7.417845 7.431038 7.355171 7.873767 7.907908 37 H 3.168852 3.613439 3.174329 4.139855 4.751923 38 H 10.100978 9.692946 10.251906 9.472050 8.691692 39 O 4.538705 5.190001 5.387522 2.784617 4.361733 40 H 5.374244 6.078007 6.273589 3.474983 5.140885 41 H 5.104790 4.467369 5.309799 4.274465 2.715532 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.473004 2.472662 0.000000 24 H 9.482348 8.099148 9.420869 0.000000 25 H 9.015734 7.703751 8.801453 1.753118 0.000000 26 C 9.279156 9.219745 9.929075 2.874920 3.412454 27 C 9.652387 9.137808 9.970586 2.166077 2.212096 28 H 5.609573 6.141677 5.428955 7.436845 6.058042 29 H 8.117494 7.717701 8.161791 3.796154 2.317751 30 H 4.401326 4.231732 4.659096 5.091441 4.689327 31 H 9.841040 10.127869 10.668331 3.883449 4.293946 32 H 9.705116 9.416541 10.320241 2.745269 3.811668 33 H 9.540175 9.273208 9.888088 3.050005 2.451395 34 H 7.495333 8.131375 8.373688 4.084893 3.892326 35 H 7.535679 8.032256 8.517024 4.010642 4.507645 36 H 7.643102 7.663736 7.533111 6.139224 4.540388 37 H 3.454457 4.158245 3.462169 7.018085 6.106237 38 H 10.723761 10.027526 10.974483 2.415560 2.701414 39 O 5.138049 6.136685 6.433746 7.716090 8.251526 40 H 5.910976 7.018584 7.319804 7.684637 8.347493 41 H 6.054497 5.076876 6.360562 6.541224 7.237559 26 27 28 29 30 26 C 0.000000 27 C 1.527099 0.000000 28 H 7.435537 7.013481 0.000000 29 H 3.837502 2.932417 4.272671 0.000000 30 H 5.276039 5.427085 4.274906 4.290620 0.000000 31 H 1.091151 2.186393 7.905109 4.367740 6.059201 32 H 1.093652 2.153321 8.284707 4.714405 5.678890 33 H 2.147614 1.092889 6.391637 2.265910 5.478995 34 H 2.171734 2.835155 5.715529 3.141439 3.919169 35 H 2.197472 3.414953 6.951697 4.530627 4.022165 36 H 6.109258 5.350956 2.473603 2.451897 4.937126 37 H 7.095904 7.031754 2.481485 4.940893 2.451606 38 H 2.186089 1.091305 7.947864 3.736650 6.456158 39 O 7.257516 8.200383 8.474243 8.352710 4.611719 40 H 6.971217 8.050864 8.949724 8.487220 5.081414 41 H 7.061685 7.676199 8.543746 7.948436 4.350251 31 32 33 34 35 31 H 0.000000 32 H 1.760433 0.000000 33 H 2.468360 3.047316 0.000000 34 H 2.448994 3.059676 2.691167 0.000000 35 H 2.657733 2.445097 3.798345 1.764780 0.000000 36 H 6.488012 7.050897 4.540269 4.817894 6.358900 37 H 7.720087 7.724876 6.740737 5.348516 6.000219 38 H 2.594540 2.476026 1.760280 3.853184 4.293471 39 O 7.828615 7.133330 8.614639 6.362658 5.189669 40 H 7.456536 6.783595 8.505278 6.212609 4.884604 41 H 7.902879 6.756546 8.272352 6.661163 5.478154 36 37 38 39 40 36 H 0.000000 37 H 4.284461 0.000000 38 H 6.118810 8.069609 0.000000 39 O 9.335703 6.217436 9.095683 0.000000 40 H 9.626706 6.813900 8.902876 0.959979 0.000000 41 H 9.179467 6.333609 8.448103 2.590702 3.080036 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3749477 0.1878437 0.1388745 Leave Link 202 at Thu Mar 1 20:16:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9319041116 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027436742 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9291604374 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.87D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 392.434 Ang**2 GePol: Cavity volume = 493.502 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146321867 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9145282508 Hartrees. Leave Link 301 at Thu Mar 1 20:16:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40755 LenP2D= 87835. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 20:16:55 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:16:56 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 0.000059 0.000037 Rot= 1.000000 -0.000001 -0.000009 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18617995467 Leave Link 401 at Thu Mar 1 20:17:03 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3423. Iteration 1 A*A^-1 deviation from orthogonality is 6.18D-15 for 3427 3182. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-15 for 2756 2141. E= -1403.72341648906 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72341648906 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.18D-04 OVMax= 9.89D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72344285224 Delta-E= -0.000026363183 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72344285224 IErMin= 2 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.91D-04 DE=-2.64D-05 OVMax= 2.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.09D+00 E= -1403.72344404156 Delta-E= -0.000001189315 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72344404156 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.437D+00 0.619D+00 Coeff: -0.566D-01 0.437D+00 0.619D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.71D-05 DE=-1.19D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 1.09D+00 7.99D-01 E= -1403.72344421940 Delta-E= -0.000000177841 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72344421940 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.845D-01 0.235D+00 0.847D+00 Coeff: 0.204D-02-0.845D-01 0.235D+00 0.847D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.63D-05 DE=-1.78D-07 OVMax= 3.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.10D+00 9.33D-01 9.87D-01 E= -1403.72344424969 Delta-E= -0.000000030286 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72344424969 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.541D-01 0.795D-01 0.362D+00 0.610D+00 Coeff: 0.301D-02-0.541D-01 0.795D-01 0.362D+00 0.610D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=3.19D-06 DE=-3.03D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.10D+00 9.48D-01 1.02D+00 9.20D-01 E= -1403.72344425150 Delta-E= -0.000000001811 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72344425150 IErMin= 6 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.103D-01-0.149D-02 0.217D-01 0.249D+00 0.740D+00 Coeff: 0.100D-02-0.103D-01-0.149D-02 0.217D-01 0.249D+00 0.740D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.25D-06 DE=-1.81D-09 OVMax= 5.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.10D+00 9.54D-01 1.03D+00 9.97D-01 CP: 9.99D-01 E= -1403.72344425189 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72344425189 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-04 0.379D-02-0.109D-01-0.418D-01 0.271D-02 0.278D+00 Coeff-Com: 0.768D+00 Coeff: -0.503D-04 0.379D-02-0.109D-01-0.418D-01 0.271D-02 0.278D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.68D-07 DE=-3.88D-10 OVMax= 2.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 1.00D+00 1.10D+00 9.55D-01 1.03D+00 1.04D+00 CP: 1.09D+00 8.88D-01 E= -1403.72344425179 Delta-E= 0.000000000099 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72344425189 IErMin= 8 ErrMin= 5.03D-08 ErrMax= 5.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-04 0.261D-02-0.511D-02-0.219D-01-0.176D-01 0.761D-01 Coeff-Com: 0.353D+00 0.613D+00 Coeff: -0.987D-04 0.261D-02-0.511D-02-0.219D-01-0.176D-01 0.761D-01 Coeff: 0.353D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.92D-07 DE= 9.87D-11 OVMax= 4.10D-07 Error on total polarization charges = 0.00967 SCF Done: E(RM062X) = -1403.72344425 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790546613D+03 PE=-6.846823708533D+03 EE= 2.271395189418D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.18 (included in total energy above) Leave Link 502 at Thu Mar 1 20:30:11 2018, MaxMem= 3087007744 cpu: 9379.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:30:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57579790D+02 Leave Link 801 at Thu Mar 1 20:30:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:30:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:30:15 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:30:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:30:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40755 LenP2D= 87835. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Thu Mar 1 20:30:35 2018, MaxMem= 3087007744 cpu: 236.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:30:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:34:23 2018, MaxMem= 3087007744 cpu: 2734.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.28691328D+00-3.28392839D-01 2.53121228D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000271098 -0.000261337 0.000113136 2 6 -0.000040425 -0.000037777 0.000052200 3 6 0.000006955 0.000052007 0.000027353 4 6 -0.000035637 -0.000092424 0.000083790 5 6 0.000063708 0.000082701 0.000034466 6 6 0.000021886 -0.000063375 0.000091621 7 6 0.000067076 0.000026232 0.000066619 8 8 -0.000149692 -0.000098811 -0.000127842 9 14 -0.000073993 0.000104235 -0.000149990 10 1 -0.000018174 -0.000020893 -0.000002700 11 6 0.000089126 -0.000120351 0.000107862 12 6 -0.000147113 0.000100596 -0.000011965 13 6 0.000029108 0.000005310 -0.000046778 14 6 0.000086207 -0.000021993 -0.000041627 15 6 0.000034496 0.000001002 -0.000038003 16 6 0.000147167 -0.000055691 -0.000031932 17 6 0.000094204 -0.000031380 -0.000028170 18 6 0.000151711 -0.000058610 -0.000023451 19 1 0.000007081 -0.000001622 -0.000003761 20 1 -0.000000792 0.000001617 -0.000003082 21 1 0.000016161 -0.000006266 -0.000002733 22 1 0.000008124 -0.000002879 -0.000001928 23 1 0.000016692 -0.000007209 -0.000002209 24 1 -0.000020957 0.000005020 0.000000900 25 1 -0.000016345 0.000013315 -0.000002711 26 6 0.000061699 0.000017161 0.000045886 27 6 -0.000001057 0.000164668 -0.000014804 28 1 0.000008972 0.000004361 0.000004953 29 1 -0.000000048 0.000008070 -0.000000169 30 1 -0.000004943 -0.000013886 0.000009568 31 1 0.000013865 0.000009480 0.000004366 32 1 -0.000002567 -0.000005238 0.000008356 33 1 0.000007722 0.000022338 -0.000006053 34 1 0.000018867 0.000001360 0.000003844 35 1 0.000018021 -0.000020514 0.000018076 36 1 0.000007028 0.000013301 0.000000224 37 1 0.000002447 -0.000009130 0.000009671 38 1 -0.000008905 0.000020714 -0.000002678 39 8 -0.000178528 0.000255376 -0.000132377 40 1 -0.000015515 0.000016155 -0.000008031 41 1 0.000007471 0.000004366 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271098 RMS 0.000069992 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:34:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 300 Point Number: 122 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.937517 -0.141488 -1.217457 2 6 1.904343 -0.362747 0.602155 3 6 3.000085 -0.768123 1.365067 4 6 0.691947 -0.125664 1.248691 5 6 2.883709 -0.933906 2.737073 6 6 0.570420 -0.300375 2.621160 7 6 1.667314 -0.702682 3.367950 8 8 -1.233876 -0.159813 -2.046576 9 14 -2.608612 0.648056 -1.681869 10 1 -0.357506 0.238792 -1.935248 11 6 1.958501 -1.907211 -1.834906 12 6 3.738451 0.110088 -1.622610 13 6 -2.791848 1.061983 0.121371 14 6 -3.317332 0.140656 1.032085 15 6 -2.368686 2.302240 0.603954 16 6 -3.416536 0.450657 2.381136 17 6 -2.457769 2.615064 1.954245 18 6 -2.984197 1.688145 2.843111 19 1 -3.662681 -0.824032 0.678008 20 1 -1.966773 3.040101 -0.083314 21 1 -3.832752 -0.270356 3.073603 22 1 -2.123527 3.581017 2.311113 23 1 -3.062015 1.930999 3.895644 24 1 3.782569 0.788847 -2.476163 25 1 4.261653 0.598592 -0.800542 26 6 3.202018 -2.016263 -2.720061 27 6 4.316638 -1.256598 -2.004127 28 1 1.578926 -0.833046 4.439044 29 1 3.955485 -0.956634 0.890465 30 1 -0.170647 0.200658 0.678023 31 1 3.468090 -3.057733 -2.907559 32 1 3.009068 -1.548934 -3.689829 33 1 4.603788 -1.809489 -1.106205 34 1 2.029770 -2.585077 -0.982616 35 1 1.035898 -2.131683 -2.368654 36 1 3.744014 -1.245454 3.316090 37 1 -0.382051 -0.111570 3.100459 38 1 5.208987 -1.154960 -2.624069 39 8 -3.835199 -0.367605 -2.063525 40 1 -3.690431 -0.973859 -2.793633 41 1 -2.661943 1.909251 -2.452287 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.18263 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. Point Number123 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:34:24 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.934863 -0.143970 -1.216363 2 6 0 1.903308 -0.363679 0.603434 3 6 0 3.000284 -0.766865 1.365745 4 6 0 0.691073 -0.127943 1.250753 5 6 0 2.885276 -0.931866 2.737949 6 6 0 0.570931 -0.301911 2.623449 7 6 0 1.669025 -0.702040 3.369629 8 8 0 -1.236772 -0.161786 -2.048997 9 14 0 -2.609391 0.649217 -1.683434 10 1 0 -0.359407 0.234173 -1.935748 11 6 0 1.960778 -1.910136 -1.832242 12 6 0 3.734821 0.112636 -1.622877 13 6 0 -2.791115 1.062133 0.120198 14 6 0 -3.315200 0.140097 1.031021 15 6 0 -2.367821 2.302250 0.602985 16 6 0 -3.412894 0.449288 2.380357 17 6 0 -2.455426 2.614292 1.953563 18 6 0 -2.980442 1.686682 2.842521 19 1 0 -3.660607 -0.824548 0.676860 20 1 0 -1.966967 3.040610 -0.084357 21 1 0 -3.827997 -0.272276 3.072919 22 1 0 -2.121104 3.580162 2.310582 23 1 0 -3.057082 1.928901 3.895288 24 1 0 3.776384 0.791387 -2.476561 25 1 0 4.257202 0.602755 -0.801247 26 6 0 3.203513 -2.015810 -2.718889 27 6 0 4.316648 -1.252473 -2.004548 28 1 0 1.581680 -0.831809 4.440881 29 1 0 3.955569 -0.954290 0.890471 30 1 0 -0.172472 0.196751 0.680576 31 1 0 3.472511 -3.056554 -2.906257 32 1 0 3.007963 -1.549480 -3.688619 33 1 0 4.606511 -1.804144 -1.106752 34 1 0 2.035517 -2.586993 -0.979436 35 1 0 1.038256 -2.138223 -2.364603 36 1 0 3.746518 -1.241693 3.316498 37 1 0 -0.381437 -0.114216 3.103385 38 1 0 5.207974 -1.148387 -2.625553 39 8 0 -3.838599 -0.362946 -2.066003 40 1 0 -3.695093 -0.969312 -2.796270 41 1 0 -2.659830 1.911321 -2.452567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833284 0.000000 3 C 2.861889 1.395362 0.000000 4 C 2.762957 1.394312 2.398729 0.000000 5 C 4.142542 2.417282 1.386865 2.769941 0.000000 6 C 4.077918 2.420642 2.774844 1.388882 2.401281 7 C 4.627465 2.796643 2.406658 2.403250 1.389643 8 O 3.279155 4.115367 5.475329 3.821790 6.363894 9 Si 4.636544 5.159474 6.539972 4.484026 7.227712 10 H 2.433964 3.453223 4.815543 3.374674 5.807844 11 C 1.870647 2.885714 3.551727 3.780637 4.764279 12 C 1.863049 2.921947 3.200770 4.192854 4.563936 13 C 5.057267 4.929915 6.199752 3.849684 6.561255 14 C 5.717918 5.260175 6.389050 4.021238 6.519863 15 C 5.273244 5.034850 6.230395 3.960085 6.527833 16 C 6.472005 5.663954 6.605855 4.295550 6.457740 17 C 6.077095 5.448828 6.445349 4.232523 6.458607 18 C 6.632198 5.750522 6.630976 4.393929 6.424514 19 H 5.946155 5.583452 6.696667 4.444292 6.863540 20 H 5.162098 5.200121 6.424425 4.345966 6.876789 21 H 7.185051 6.241359 7.055812 4.874743 6.753910 22 H 6.539065 5.887625 6.783655 4.773010 6.753139 23 H 7.439441 6.379474 7.096296 5.027210 6.695897 24 H 2.419544 3.785361 4.218270 4.925158 5.563703 25 H 2.474506 2.906534 2.855093 4.178743 4.094282 26 C 2.714929 3.931653 4.276143 5.063047 5.572547 27 C 2.742793 3.662750 3.650686 5.000634 4.964160 28 H 5.709840 3.879251 3.387198 3.386078 2.146940 29 H 3.029624 2.154759 1.083320 3.386677 2.135229 30 H 2.855754 2.151486 3.385911 1.084545 3.854398 31 H 3.701790 4.693816 4.869875 5.796024 6.059389 32 H 3.039580 4.587821 5.114601 5.637919 6.457342 33 H 3.147363 3.508130 3.125564 4.868072 4.301771 34 H 2.456548 2.732413 3.121461 3.581648 4.156980 35 H 2.469696 3.564626 4.432344 4.151211 5.559030 36 H 5.003391 3.395445 2.141906 3.852724 1.082796 37 H 4.901669 3.395887 3.857640 2.140728 3.387258 38 H 3.702422 4.686464 4.577108 6.038994 5.848842 39 O 5.839751 6.332091 7.662269 5.619076 8.283243 40 H 5.905395 6.577756 7.886155 6.027002 8.598270 41 H 5.183013 5.944492 7.334104 5.394601 8.110078 6 7 8 9 10 6 C 0.000000 7 C 1.386614 0.000000 8 O 5.011903 6.172279 0.000000 9 Si 5.437677 6.757527 1.635679 0.000000 10 H 4.683929 5.756566 0.969215 2.301814 0.000000 11 C 4.936724 5.348278 3.650758 5.240121 3.161018 12 C 5.311623 5.464094 4.997362 6.367151 4.107964 13 C 4.407974 5.793440 2.935876 1.859197 3.290233 14 C 4.222939 5.569630 3.727936 2.850550 4.188947 15 C 4.415902 5.742490 3.792592 2.831711 3.841332 16 C 4.061312 5.303783 4.972735 4.147286 5.291390 17 C 4.255799 5.478539 5.021177 4.136784 5.018466 18 C 4.076118 5.253701 5.512183 4.658142 5.640164 19 H 4.687031 5.972519 3.707361 2.974563 4.341029 20 H 4.994555 6.257625 3.827314 2.947629 3.726658 21 H 4.421930 5.521773 5.741139 4.995703 6.113456 22 H 4.734493 5.815832 5.812929 4.978055 5.685994 23 H 4.444836 5.434542 6.558889 5.741094 6.644586 24 H 6.122119 6.391340 5.120848 6.436411 4.208056 25 H 5.112295 5.079110 5.685521 6.923187 4.768231 26 C 6.197460 6.414881 4.858218 6.477992 4.286039 27 C 6.029289 6.016200 5.659686 7.189545 4.907173 28 H 2.146034 1.082613 7.107117 7.567413 6.750224 29 H 3.858055 3.382031 6.019048 7.231523 5.293295 30 H 2.139174 3.380819 2.951585 3.425178 2.623260 31 H 6.825312 6.941401 5.593919 7.226172 5.143382 32 H 6.880244 7.233931 4.757292 6.356862 4.194420 33 H 5.697105 5.466392 6.142403 7.643349 5.431603 34 H 4.510809 4.754128 4.211112 5.704721 3.822195 35 H 5.335831 5.944905 3.030125 4.641027 2.786690 36 H 3.383469 2.147097 7.401885 8.304964 6.828095 37 H 1.082854 2.149608 5.223112 5.334815 5.051210 38 H 7.054836 6.976073 6.545269 8.076519 5.777805 39 O 6.437284 7.745643 2.609647 1.637615 3.532463 40 H 6.929483 8.177011 2.693299 2.244279 3.649065 41 H 6.411095 7.711458 2.546711 1.478856 2.893418 11 12 13 14 15 11 C 0.000000 12 C 2.698642 0.000000 13 C 5.935225 6.821122 0.000000 14 C 6.343317 7.533042 1.398003 0.000000 15 C 6.512395 6.855006 1.396478 2.399093 0.000000 16 C 7.224210 8.199332 2.422912 1.387750 2.772129 17 C 7.369235 7.574191 2.425513 2.777038 1.388923 18 C 7.694554 8.216578 2.799455 2.405312 2.402030 19 H 6.250925 7.801247 2.150687 1.084101 3.384319 20 H 6.556841 6.591696 2.153005 3.387444 1.085494 21 H 7.762287 8.910380 3.402107 2.145311 3.854980 22 H 7.998007 7.860515 3.403992 3.859688 2.147048 23 H 8.527703 8.937500 3.882438 3.386808 3.384336 24 H 3.318102 1.091424 7.067426 7.938380 7.036872 25 H 3.556844 1.090034 7.123122 7.804648 6.982197 26 C 1.530261 2.452307 7.312298 7.823258 7.792319 27 C 2.452007 1.532226 7.771245 8.330608 8.007335 28 H 6.376407 6.503626 6.432468 6.045757 6.336429 29 H 3.507991 2.739339 7.083574 7.354013 7.118494 30 H 3.912030 4.536509 2.814285 3.162714 3.042812 31 H 2.180165 3.429232 8.084308 8.473120 8.668393 32 H 2.161667 2.749225 7.413293 8.069204 7.883701 33 H 2.745446 2.168011 8.027815 8.432298 8.272060 34 H 1.091329 3.254174 6.149935 6.333177 6.767432 35 H 1.089255 3.589984 5.574997 5.972736 6.334488 36 H 5.490465 5.121696 7.633124 7.549875 7.570193 37 H 5.750801 6.271571 4.011203 3.600880 4.004626 38 H 3.428394 2.183052 8.741337 9.363504 8.928775 39 O 6.006764 7.601265 2.812036 3.180967 4.048450 40 H 5.814067 7.599413 3.667388 4.002907 4.900990 41 H 6.028130 6.694417 2.712466 3.962591 3.094267 16 17 18 19 20 16 C 0.000000 17 C 2.405440 0.000000 18 C 1.389876 1.387929 0.000000 19 H 2.141476 3.861094 3.385112 0.000000 20 H 3.857521 2.138564 3.380364 4.288043 0.000000 21 H 1.082870 3.386618 2.146847 2.464573 4.940348 22 H 3.387619 1.082653 2.146319 4.943741 2.459798 23 H 2.147294 2.145238 1.082987 4.278317 4.273385 24 H 8.682880 7.860308 8.645744 8.237969 6.615718 25 H 8.305211 7.529584 8.175294 8.180079 6.722897 26 C 8.709526 8.677168 9.103791 7.750248 7.696882 27 C 9.048160 8.745256 9.240142 8.426723 7.848663 28 H 5.552723 5.861790 5.450734 6.453640 6.932986 29 H 7.647485 7.413892 7.674208 7.620275 7.210127 30 H 3.667883 3.560461 3.844294 3.634577 3.448604 31 H 9.362052 9.535030 9.858364 8.288664 8.644446 32 H 9.058418 8.889310 9.433426 8.003296 7.668739 33 H 9.030434 8.874630 9.238207 8.513877 8.229674 34 H 7.084659 7.471575 7.617841 6.188324 6.963545 35 H 7.001613 7.310183 7.608808 5.749396 6.407120 36 H 7.415723 7.429019 7.352008 7.874464 7.908718 37 H 3.167023 3.615007 3.172713 4.140718 4.756945 38 H 10.096091 9.687815 10.246346 9.469030 8.688219 39 O 4.539940 5.189800 5.388043 2.787123 4.360518 40 H 5.374898 6.077821 6.273835 3.476318 5.140075 41 H 5.105075 4.466534 5.309539 4.275493 2.713627 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.473010 2.472652 0.000000 24 H 9.473897 8.091624 9.412261 0.000000 25 H 9.008068 7.696182 8.792886 1.753125 0.000000 26 C 9.275078 9.217484 9.924874 2.875284 3.412403 27 C 9.647627 9.133420 9.964993 2.166112 2.212089 28 H 5.607940 6.141194 5.425615 7.436565 6.057747 29 H 8.112467 7.713878 8.155917 3.796894 2.318897 30 H 4.393877 4.231023 4.653567 5.090635 4.688566 31 H 9.838708 10.126694 10.665428 3.883764 4.293873 32 H 9.699484 9.413340 10.315015 2.745763 3.811775 33 H 9.537148 9.269828 9.883657 3.049962 2.451227 34 H 7.494017 8.132375 8.372024 4.084783 3.891289 35 H 7.531853 8.033606 8.514665 4.011544 4.507622 36 H 7.640181 7.661014 7.528388 6.139531 4.540771 37 H 3.450317 4.159736 3.458397 7.017364 6.105504 38 H 10.718625 10.021975 10.968236 2.415444 2.701584 39 O 5.139732 6.136153 6.434308 7.712911 8.250708 40 H 5.911929 7.018197 7.320085 7.682788 8.348084 41 H 6.055056 5.075711 6.360297 6.532968 7.230805 26 27 28 29 30 26 C 0.000000 27 C 1.527101 0.000000 28 H 7.436027 7.014311 0.000000 29 H 3.836651 2.932649 4.272676 0.000000 30 H 5.277221 5.427922 4.274912 4.290649 0.000000 31 H 1.091154 2.186403 7.906021 4.366692 6.060963 32 H 1.093654 2.153361 8.284811 4.713838 5.679291 33 H 2.147602 1.092886 6.393063 2.266027 5.480583 34 H 2.171672 2.834671 5.715459 3.138291 3.921745 35 H 2.197462 3.414974 6.951016 4.528567 4.023814 36 H 6.109010 5.351513 2.473614 2.451919 4.937173 37 H 7.096957 7.032682 2.481464 4.940884 2.451606 38 H 2.186092 1.091303 7.948882 3.737462 6.456708 39 O 7.262889 8.203846 8.481673 8.357001 4.614915 40 H 6.977958 8.055743 8.957655 8.492639 5.084980 41 H 7.062016 7.673432 8.546039 7.946768 4.352388 31 32 33 34 35 31 H 0.000000 32 H 1.760445 0.000000 33 H 2.468340 3.047334 0.000000 34 H 2.449098 3.059698 2.690552 0.000000 35 H 2.657503 2.445277 3.798189 1.764826 0.000000 36 H 6.487794 7.050663 4.541043 4.815849 6.357149 37 H 7.721792 7.725240 6.742458 5.350302 6.000919 38 H 2.594557 2.476092 1.760265 3.852762 4.293532 39 O 7.836701 7.135555 8.620736 6.374343 5.198508 40 H 7.466139 6.787034 8.512816 6.225566 4.894618 41 H 7.905139 6.754912 8.271373 6.667176 5.484741 36 37 38 39 40 36 H 0.000000 37 H 4.284464 0.000000 38 H 6.119847 8.070425 0.000000 39 O 9.342243 6.223858 9.097829 0.000000 40 H 9.634194 6.820370 8.906504 0.959982 0.000000 41 H 9.179591 6.337387 8.443582 2.590602 3.080251 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3746517 0.1879466 0.1388840 Leave Link 202 at Thu Mar 1 20:34:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9120902849 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027437099 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9093465750 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 392.466 Ang**2 GePol: Cavity volume = 493.547 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146366083 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8947099667 Hartrees. Leave Link 301 at Thu Mar 1 20:34:26 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40758 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 20:34:29 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:34:30 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 0.000060 0.000036 Rot= 1.000000 -0.000001 -0.000009 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18620367638 Leave Link 401 at Thu Mar 1 20:34:38 2018, MaxMem= 3087007744 cpu: 88.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 8.08D-15 for 2322 2236. Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 1054 994. E= -1403.72344066400 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72344066400 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=8.08D-04 OVMax= 9.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72346700902 Delta-E= -0.000026345022 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72346700902 IErMin= 2 ErrMin= 2.93D-05 ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.90D-04 DE=-2.63D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.09D+00 E= -1403.72346819318 Delta-E= -0.000001184163 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72346819318 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 5.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.437D+00 0.619D+00 Coeff: -0.566D-01 0.437D+00 0.619D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.63D-05 DE=-1.18D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 1.10D+00 7.99D-01 E= -1403.72346837074 Delta-E= -0.000000177562 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72346837074 IErMin= 4 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.843D-01 0.235D+00 0.847D+00 Coeff: 0.204D-02-0.843D-01 0.235D+00 0.847D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.60D-05 DE=-1.78D-07 OVMax= 3.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.10D+00 9.34D-01 9.87D-01 E= -1403.72346840081 Delta-E= -0.000000030069 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72346840081 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.539D-01 0.797D-01 0.362D+00 0.609D+00 Coeff: 0.300D-02-0.539D-01 0.797D-01 0.362D+00 0.609D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=3.20D-06 DE=-3.01D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 1.10D+00 9.49D-01 1.02D+00 9.21D-01 E= -1403.72346840260 Delta-E= -0.000000001785 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72346840260 IErMin= 6 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-03-0.103D-01-0.150D-02 0.213D-01 0.248D+00 0.741D+00 Coeff: 0.993D-03-0.103D-01-0.150D-02 0.213D-01 0.248D+00 0.741D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.28D-06 DE=-1.78D-09 OVMax= 5.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.10D+00 9.56D-01 1.03D+00 9.99D-01 CP: 9.99D-01 E= -1403.72346840283 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72346840283 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.379D-02-0.109D-01-0.419D-01 0.259D-02 0.278D+00 Coeff-Com: 0.768D+00 Coeff: -0.510D-04 0.379D-02-0.109D-01-0.419D-01 0.259D-02 0.278D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.76D-07 DE=-2.35D-10 OVMax= 2.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.10D+00 9.56D-01 1.03D+00 1.04D+00 CP: 1.09D+00 8.88D-01 E= -1403.72346840287 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72346840287 IErMin= 8 ErrMin= 5.00D-08 ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-04 0.261D-02-0.511D-02-0.220D-01-0.178D-01 0.759D-01 Coeff-Com: 0.354D+00 0.613D+00 Coeff: -0.989D-04 0.261D-02-0.511D-02-0.220D-01-0.178D-01 0.759D-01 Coeff: 0.354D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=1.94D-07 DE=-3.37D-11 OVMax= 4.09D-07 Error on total polarization charges = 0.00967 SCF Done: E(RM062X) = -1403.72346840 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790507761D+03 PE=-6.846783231263D+03 EE= 2.271374545133D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.18 (included in total energy above) Leave Link 502 at Thu Mar 1 20:47:45 2018, MaxMem= 3087007744 cpu: 9372.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:47:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57516173D+02 Leave Link 801 at Thu Mar 1 20:47:46 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:47:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:47:46 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:47:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:47:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40758 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Thu Mar 1 20:48:07 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:48:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:51:56 2018, MaxMem= 3087007744 cpu: 2738.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.29144832D+00-3.28715907D-01 2.55518363D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000273019 -0.000264898 0.000114949 2 6 -0.000040972 -0.000037877 0.000052825 3 6 0.000006284 0.000050487 0.000027421 4 6 -0.000035519 -0.000091109 0.000085189 5 6 0.000063697 0.000081718 0.000034336 6 6 0.000022701 -0.000061572 0.000092911 7 6 0.000067734 0.000026778 0.000067429 8 8 -0.000149216 -0.000097307 -0.000128834 9 14 -0.000073094 0.000104525 -0.000150354 10 1 -0.000017633 -0.000020586 -0.000002650 11 6 0.000090560 -0.000121996 0.000110220 12 6 -0.000148950 0.000100806 -0.000012225 13 6 0.000029524 0.000005268 -0.000047095 14 6 0.000086072 -0.000022038 -0.000042273 15 6 0.000035271 0.000000602 -0.000038023 16 6 0.000146533 -0.000055727 -0.000032607 17 6 0.000094762 -0.000031796 -0.000028263 18 6 0.000151418 -0.000059026 -0.000023841 19 1 0.000007001 -0.000001547 -0.000003888 20 1 -0.000000654 0.000001618 -0.000003106 21 1 0.000016017 -0.000006301 -0.000002755 22 1 0.000008189 -0.000002938 -0.000001922 23 1 0.000016613 -0.000007240 -0.000002196 24 1 -0.000021208 0.000005007 0.000001119 25 1 -0.000016412 0.000013267 -0.000002587 26 6 0.000060293 0.000018443 0.000044361 27 6 -0.000002100 0.000166385 -0.000017847 28 1 0.000009070 0.000004436 0.000004995 29 1 -0.000000079 0.000007782 -0.000000258 30 1 -0.000005141 -0.000013658 0.000009655 31 1 0.000013799 0.000009784 0.000004063 32 1 -0.000002874 -0.000005265 0.000008605 33 1 0.000007800 0.000022698 -0.000006694 34 1 0.000019370 0.000002000 0.000003416 35 1 0.000018657 -0.000020612 0.000018894 36 1 0.000007131 0.000013085 0.000000243 37 1 0.000002550 -0.000008891 0.000009847 38 1 -0.000009410 0.000020930 -0.000002976 39 8 -0.000176793 0.000254175 -0.000132222 40 1 -0.000015345 0.000016134 -0.000007869 41 1 0.000007375 0.000004456 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273019 RMS 0.000070244 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:51:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 300 Point Number: 123 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.934863 -0.143970 -1.216363 2 6 1.903308 -0.363679 0.603434 3 6 3.000284 -0.766865 1.365745 4 6 0.691073 -0.127943 1.250753 5 6 2.885276 -0.931866 2.737949 6 6 0.570931 -0.301911 2.623449 7 6 1.669025 -0.702040 3.369629 8 8 -1.236772 -0.161786 -2.048997 9 14 -2.609391 0.649217 -1.683434 10 1 -0.359407 0.234173 -1.935748 11 6 1.960778 -1.910136 -1.832242 12 6 3.734821 0.112636 -1.622877 13 6 -2.791115 1.062133 0.120198 14 6 -3.315200 0.140097 1.031021 15 6 -2.367821 2.302250 0.602985 16 6 -3.412894 0.449288 2.380357 17 6 -2.455426 2.614292 1.953563 18 6 -2.980442 1.686682 2.842521 19 1 -3.660607 -0.824548 0.676860 20 1 -1.966967 3.040610 -0.084357 21 1 -3.827997 -0.272276 3.072919 22 1 -2.121104 3.580162 2.310582 23 1 -3.057082 1.928901 3.895288 24 1 3.776384 0.791387 -2.476561 25 1 4.257202 0.602755 -0.801247 26 6 3.203513 -2.015810 -2.718889 27 6 4.316648 -1.252473 -2.004548 28 1 1.581680 -0.831809 4.440881 29 1 3.955569 -0.954290 0.890471 30 1 -0.172472 0.196751 0.680576 31 1 3.472511 -3.056554 -2.906257 32 1 3.007963 -1.549480 -3.688619 33 1 4.606511 -1.804144 -1.106752 34 1 2.035517 -2.586993 -0.979436 35 1 1.038256 -2.138223 -2.364603 36 1 3.746518 -1.241693 3.316498 37 1 -0.381437 -0.114216 3.103385 38 1 5.207974 -1.148387 -2.625553 39 8 -3.838599 -0.362946 -2.066003 40 1 -3.695093 -0.969312 -2.796270 41 1 -2.659830 1.911321 -2.452567 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.29908 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. Point Number124 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:51:57 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.932198 -0.146479 -1.215256 2 6 0 1.902262 -0.364611 0.604725 3 6 0 3.000464 -0.765646 1.366420 4 6 0 0.690207 -0.130182 1.252841 5 6 0 2.886837 -0.929858 2.738821 6 6 0 0.571461 -0.303400 2.625765 7 6 0 1.670747 -0.701385 3.371318 8 8 0 -1.239645 -0.163720 -2.051427 9 14 0 -2.610158 0.650374 -1.685000 10 1 0 -0.361298 0.229593 -1.936251 11 6 0 1.963086 -1.913080 -1.829531 12 6 0 3.731160 0.115183 -1.623147 13 6 0 -2.790374 1.062281 0.119022 14 6 0 -3.313080 0.139541 1.029943 15 6 0 -2.366938 2.302252 0.602019 16 6 0 -3.409278 0.447921 2.379562 17 6 0 -2.453078 2.613511 1.952882 18 6 0 -2.976704 1.685216 2.841922 19 1 0 -3.658552 -0.825055 0.675691 20 1 0 -1.967126 3.041107 -0.085388 21 1 0 -3.823286 -0.274190 3.072211 22 1 0 -2.118668 3.579292 2.310058 23 1 0 -3.052177 1.926799 3.894920 24 1 0 3.770149 0.793958 -2.476930 25 1 0 4.252727 0.606881 -0.801940 26 6 0 3.204971 -2.015328 -2.717753 27 6 0 4.316631 -1.248315 -2.005046 28 1 0 1.584452 -0.830555 4.442729 29 1 0 3.955616 -0.952025 0.890457 30 1 0 -0.174285 0.192905 0.683167 31 1 0 3.476909 -3.055325 -2.905037 32 1 0 3.006756 -1.549984 -3.687417 33 1 0 4.609265 -1.798775 -1.107408 34 1 0 2.041403 -2.588889 -0.976203 35 1 0 1.040631 -2.144842 -2.360424 36 1 0 3.749008 -1.237992 3.316889 37 1 0 -0.380790 -0.116785 3.106353 38 1 0 5.206888 -1.141749 -2.627159 39 8 0 -3.841952 -0.358318 -2.068466 40 1 0 -3.699687 -0.964806 -2.798879 41 1 0 -2.657746 1.913374 -2.452855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833251 0.000000 3 C 2.861750 1.395369 0.000000 4 C 2.763025 1.394306 2.398750 0.000000 5 C 4.142431 2.417283 1.386852 2.769982 0.000000 6 C 4.077950 2.420616 2.774829 1.388894 2.401291 7 C 4.627412 2.796615 2.406635 2.403264 1.389651 8 O 3.280254 4.119112 5.479281 3.826701 6.368775 9 Si 4.635583 5.160908 6.541816 4.486935 7.230787 10 H 2.433390 3.454467 4.816594 3.377189 5.809561 11 C 1.870607 2.885665 3.550615 3.781530 4.763390 12 C 1.863091 2.922069 3.201139 4.192721 4.564182 13 C 5.054115 4.928769 6.199284 3.849930 6.562217 14 C 5.712764 5.256879 6.386973 4.018550 6.519421 15 C 5.270801 5.033710 6.229391 3.960611 6.527987 16 C 6.465863 5.658862 6.601818 4.290627 6.455108 17 C 6.073326 5.445707 6.442341 4.230620 6.456613 18 C 6.626697 5.745533 6.626490 4.389429 6.421087 19 H 5.940760 5.580295 6.695008 4.441582 6.863644 20 H 5.161592 5.200705 6.424645 4.348488 6.877912 21 H 7.178041 6.235268 7.050873 4.868518 6.750319 22 H 6.535955 5.884761 6.780446 4.771549 6.750656 23 H 7.433463 6.373572 7.090630 5.021672 6.690960 24 H 2.419568 3.785219 4.218545 4.924558 5.563797 25 H 2.474517 2.906405 2.855483 4.178150 4.094412 26 C 2.714783 3.932019 4.275979 5.063934 5.572580 27 C 2.742869 3.663470 3.651308 5.001500 4.964876 28 H 5.709788 3.879224 3.387178 3.386086 2.146944 29 H 3.029381 2.154753 1.083326 3.386687 2.135235 30 H 2.855952 2.151517 3.385954 1.084555 3.854449 31 H 3.701741 4.694453 4.869803 5.797424 6.059614 32 H 3.039092 4.587755 5.114342 5.638118 6.457202 33 H 3.147762 3.509429 3.126568 4.869702 4.302935 34 H 2.456510 2.732418 3.119599 3.583240 4.155544 35 H 2.469769 3.564230 4.430857 4.151787 5.557604 36 H 5.003253 3.395453 2.141905 3.852765 1.082796 37 H 4.901744 3.395863 3.857623 2.140729 3.387263 38 H 3.702381 4.687170 4.578038 6.039708 5.849894 39 O 5.840689 6.335770 7.667008 5.623485 8.289346 40 H 5.907254 6.582293 7.891857 6.031932 8.605210 41 H 5.180949 5.944046 7.333441 5.396026 8.110479 6 7 8 9 10 6 C 0.000000 7 C 1.386604 0.000000 8 O 5.017543 6.177834 0.000000 9 Si 5.441974 6.761638 1.635642 0.000000 10 H 4.686802 5.759012 0.969255 2.301642 0.000000 11 C 4.937344 5.348131 3.656089 5.244688 3.163100 12 C 5.311513 5.464135 4.997011 6.364163 4.106012 13 C 4.410304 5.795649 2.935760 1.859204 3.289062 14 C 4.222855 5.570254 3.726384 2.850608 4.185622 15 C 4.418049 5.744019 3.793755 2.831662 3.842046 16 C 4.058495 5.301994 4.971425 4.147317 5.288108 17 C 4.255464 5.477812 5.021944 4.136758 5.018362 18 C 4.073179 5.251184 5.511878 4.658140 5.638273 19 H 4.686995 5.973535 3.704814 2.974707 4.336636 20 H 4.998049 6.260126 3.829550 2.947516 3.729475 21 H 4.417462 5.518728 5.739256 4.995753 6.109324 22 H 4.734106 5.814648 5.814238 4.978012 5.686824 23 H 4.440191 5.430242 6.558550 5.741093 6.642582 24 H 6.121544 6.391052 5.118226 6.430870 4.204723 25 H 5.111702 5.078806 5.685173 6.919601 4.766364 26 C 6.198327 6.415378 4.860767 6.479836 4.285871 27 C 6.030222 6.017070 5.661334 7.189427 4.906319 28 H 2.146020 1.082613 7.112963 7.572118 6.752869 29 H 3.858046 3.382029 6.022196 7.232569 5.293604 30 H 2.139192 3.380837 2.956379 3.427969 2.626341 31 H 6.826749 6.942326 5.597849 7.230013 5.144033 32 H 6.880472 7.234001 4.757112 6.356176 4.192524 33 H 5.698824 5.467920 6.146082 7.645392 5.432104 34 H 4.512025 4.754051 4.219340 5.712464 3.826030 35 H 5.336021 5.944198 3.036443 4.647332 2.789852 36 H 3.383478 2.147109 7.406722 8.308057 6.829634 37 H 1.082853 2.149597 5.229008 5.340007 5.054523 38 H 7.055723 6.977101 6.545670 8.074997 5.776039 39 O 6.443371 7.752341 2.609628 1.637627 3.532432 40 H 6.935916 8.184270 2.692996 2.244239 3.649049 41 H 6.413599 7.713223 2.546855 1.478862 2.894075 11 12 13 14 15 11 C 0.000000 12 C 2.698617 0.000000 13 C 5.936752 6.816345 0.000000 14 C 6.342538 7.527337 1.398016 0.000000 15 C 6.513875 6.849922 1.396464 2.399088 0.000000 16 C 7.221710 8.192573 2.422915 1.387740 2.772124 17 C 7.368798 7.567987 2.425515 2.777040 1.388932 18 C 7.692317 8.209585 2.799455 2.405312 2.402023 19 H 6.250021 7.795932 2.150732 1.084107 3.384337 20 H 6.559922 6.587579 2.152968 3.387424 1.085488 21 H 7.758553 8.903238 3.402115 2.145306 3.854977 22 H 7.997691 7.854338 3.403993 3.859690 2.147060 23 H 8.524488 8.929988 3.882440 3.386806 3.384334 24 H 3.318532 1.091422 7.060555 7.930862 7.029845 25 H 3.556487 1.090036 7.117642 7.798439 6.976055 26 C 1.530251 2.452369 7.311849 7.821360 7.791569 27 C 2.451915 1.532237 7.769172 8.327652 8.004586 28 H 6.376243 6.503662 6.435555 6.047646 6.338692 29 H 3.506014 2.739985 7.082438 7.351525 7.116755 30 H 3.913717 4.536257 2.813893 3.158344 3.043625 31 H 2.180160 3.429287 8.085695 8.473205 8.669119 32 H 2.161671 2.749319 7.410777 8.065253 7.881343 33 H 2.745321 2.168015 8.027729 8.431423 8.270911 34 H 1.091339 3.253587 6.154400 6.335570 6.771079 35 H 1.089259 3.590298 5.577625 5.972252 6.337526 36 H 5.489162 5.122046 7.634208 7.549888 7.570247 37 H 5.751816 6.271372 4.015026 3.602154 4.008517 38 H 3.428324 2.183046 8.738161 9.359805 8.924773 39 O 6.014386 7.600956 2.812298 3.182406 4.047936 40 H 5.822874 7.600409 3.667435 4.003613 4.900611 41 H 6.031780 6.688798 2.712287 3.963058 3.093227 16 17 18 19 20 16 C 0.000000 17 C 2.405442 0.000000 18 C 1.389890 1.387915 0.000000 19 H 2.141443 3.861103 3.385104 0.000000 20 H 3.857511 2.138582 3.380360 4.288050 0.000000 21 H 1.082871 3.386618 2.146859 2.464527 4.940339 22 H 3.387623 1.082653 2.146306 4.943750 2.459831 23 H 2.147304 2.145228 1.082988 4.278297 4.273391 24 H 8.674643 7.852552 8.637393 8.230785 6.609499 25 H 8.297804 7.522196 8.167326 8.174483 6.717549 26 C 8.706234 8.674935 9.100391 7.748559 7.697237 27 C 9.043875 8.741158 9.235336 8.424313 7.846644 28 H 5.552343 5.861960 5.449389 6.455981 6.935944 29 H 7.643229 7.410341 7.669441 7.618254 7.209456 30 H 3.661690 3.558709 3.839371 3.629933 3.452131 31 H 9.360518 9.534140 9.856439 8.289181 8.646064 32 H 9.053471 8.885800 9.428710 7.999285 7.667609 33 H 9.027937 8.871884 9.234843 8.513776 8.229089 34 H 7.084723 7.472942 7.617575 6.191070 6.968408 35 H 6.999399 7.311124 7.607413 5.748231 6.412212 36 H 7.413633 7.427009 7.348874 7.875175 7.909511 37 H 3.165259 3.616544 3.171105 4.141677 4.761927 38 H 10.091215 9.682656 10.240789 9.465999 8.684662 39 O 4.541165 5.189603 5.388561 2.789602 4.359319 40 H 5.375535 6.077632 6.274069 3.477623 5.139274 41 H 5.105350 4.465714 5.309280 4.276495 2.711760 21 22 23 24 25 21 H 0.000000 22 H 4.282046 0.000000 23 H 2.473017 2.472642 0.000000 24 H 9.465419 8.084028 9.403613 0.000000 25 H 9.000407 7.688591 8.784322 1.753131 0.000000 26 C 9.271011 9.215193 9.920671 2.875676 3.412347 27 C 9.642910 9.129018 9.959432 2.166148 2.212080 28 H 5.606380 6.140695 5.422309 7.436262 6.057431 29 H 8.107455 7.710060 8.150067 3.797651 2.320059 30 H 4.386447 4.230250 4.648012 5.089798 4.687788 31 H 9.836415 10.125504 10.662549 3.884102 4.293794 32 H 9.693796 9.410055 10.309729 2.746291 3.811887 33 H 9.534228 9.266486 9.879316 3.049913 2.451043 34 H 7.492801 8.133398 8.370415 4.084655 3.890150 35 H 7.527985 8.034941 8.512266 4.012529 4.507595 36 H 7.637305 7.658300 7.523705 6.139838 4.541150 37 H 3.446263 4.161165 3.454618 7.016608 6.104746 38 H 10.713520 10.016391 10.962009 2.415316 2.701769 39 O 5.141398 6.135629 6.434864 7.709648 8.249819 40 H 5.912860 7.017811 7.320355 7.680844 8.348584 41 H 6.055598 5.074567 6.360032 6.524685 7.224062 26 27 28 29 30 26 C 0.000000 27 C 1.527104 0.000000 28 H 7.436549 7.015206 0.000000 29 H 3.835786 2.932926 4.272682 0.000000 30 H 5.278439 5.428805 4.274919 4.290678 0.000000 31 H 1.091156 2.186414 7.907000 4.365639 6.062790 32 H 1.093655 2.153404 8.284913 4.713259 5.679673 33 H 2.147591 1.092884 6.394604 2.266209 5.482271 34 H 2.171603 2.834135 5.715362 3.134957 3.924431 35 H 2.197459 3.415001 6.950250 4.526386 4.025485 36 H 6.108775 5.352130 2.473625 2.451946 4.937225 37 H 7.098052 7.033670 2.481440 4.940874 2.451608 38 H 2.186096 1.091301 7.949980 3.738354 6.457288 39 O 7.268176 8.207228 8.489083 8.361207 4.618128 40 H 6.984589 8.060515 8.965547 8.497942 5.088555 41 H 7.062317 7.670641 8.548361 7.945112 4.354564 31 32 33 34 35 31 H 0.000000 32 H 1.760459 0.000000 33 H 2.468323 3.047356 0.000000 34 H 2.449212 3.059723 2.689872 0.000000 35 H 2.657261 2.445488 3.798021 1.764876 0.000000 36 H 6.487612 7.050431 4.541908 4.813677 6.355279 37 H 7.723579 7.725595 6.744295 5.352157 6.001592 38 H 2.594574 2.476163 1.760249 3.852293 4.293604 39 O 7.844707 7.137637 8.626796 6.386106 5.207353 40 H 7.475632 6.790310 8.520285 6.238582 4.904625 41 H 7.907366 6.753189 8.270413 6.673296 5.491416 36 37 38 39 40 36 H 0.000000 37 H 4.284467 0.000000 38 H 6.120979 8.071297 0.000000 39 O 9.348719 6.230307 9.099857 0.000000 40 H 9.641592 6.826857 8.909987 0.959984 0.000000 41 H 9.179736 6.341204 8.438994 2.590498 3.080469 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3743557 0.1880502 0.1388938 Leave Link 202 at Thu Mar 1 20:51:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8930929141 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027437495 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8903491646 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3473 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 392.495 Ang**2 GePol: Cavity volume = 493.591 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146411525 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8757080121 Hartrees. Leave Link 301 at Thu Mar 1 20:51:58 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 20:52:00 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:52:01 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000106 0.000061 0.000036 Rot= 1.000000 -0.000001 -0.000010 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18622764269 Leave Link 401 at Thu Mar 1 20:52:08 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 7.27D-15 for 3362 2877. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-14 for 1062 995. E= -1403.72346488992 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72346488992 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.96D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72349123679 Delta-E= -0.000026346871 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72349123679 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.87D-04 DE=-2.63D-05 OVMax= 2.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.09D+00 E= -1403.72349241593 Delta-E= -0.000001179139 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72349241593 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.438D+00 0.618D+00 Coeff: -0.566D-01 0.438D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.57D-05 DE=-1.18D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 1.00D+00 1.10D+00 7.99D-01 E= -1403.72349259401 Delta-E= -0.000000178080 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72349259401 IErMin= 4 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.839D-01 0.234D+00 0.848D+00 Coeff: 0.202D-02-0.839D-01 0.234D+00 0.848D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.56D-05 DE=-1.78D-07 OVMax= 3.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.10D+00 9.34D-01 9.88D-01 E= -1403.72349262372 Delta-E= -0.000000029712 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72349262372 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.538D-01 0.796D-01 0.363D+00 0.608D+00 Coeff: 0.299D-02-0.538D-01 0.796D-01 0.363D+00 0.608D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=3.22D-06 DE=-2.97D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.10D+00 9.49D-01 1.02D+00 9.22D-01 E= -1403.72349262559 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72349262559 IErMin= 6 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.102D-01-0.148D-02 0.211D-01 0.247D+00 0.743D+00 Coeff: 0.987D-03-0.102D-01-0.148D-02 0.211D-01 0.247D+00 0.743D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.30D-06 DE=-1.88D-09 OVMax= 5.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.10D+00 9.56D-01 1.03D+00 1.00D+00 CP: 1.00D+00 E= -1403.72349262582 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72349262582 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.378D-02-0.108D-01-0.420D-01 0.240D-02 0.279D+00 Coeff-Com: 0.768D+00 Coeff: -0.512D-04 0.378D-02-0.108D-01-0.420D-01 0.240D-02 0.279D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.85D-07 DE=-2.23D-10 OVMax= 2.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 1.00D+00 1.10D+00 9.56D-01 1.03D+00 1.04D+00 CP: 1.09D+00 8.88D-01 E= -1403.72349262591 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72349262591 IErMin= 8 ErrMin= 4.99D-08 ErrMax= 4.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-04 0.261D-02-0.509D-02-0.220D-01-0.179D-01 0.757D-01 Coeff-Com: 0.354D+00 0.613D+00 Coeff: -0.992D-04 0.261D-02-0.509D-02-0.220D-01-0.179D-01 0.757D-01 Coeff: 0.354D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=1.97D-07 DE=-9.50D-11 OVMax= 4.08D-07 Error on total polarization charges = 0.00967 SCF Done: E(RM062X) = -1403.72349263 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790471873D+03 PE=-6.846744403525D+03 EE= 2.271354731014D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.19 (included in total energy above) Leave Link 502 at Thu Mar 1 21:05:15 2018, MaxMem= 3087007744 cpu: 9369.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57449247D+02 Leave Link 801 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:05:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40760 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Thu Mar 1 21:05:36 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:05:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:09:25 2018, MaxMem= 3087007744 cpu: 2736.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.29597619D+00-3.29039151D-01 2.57934804D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000274903 -0.000268471 0.000116814 2 6 -0.000041559 -0.000037926 0.000053404 3 6 0.000005605 0.000048977 0.000027466 4 6 -0.000035344 -0.000089707 0.000086580 5 6 0.000063675 0.000080701 0.000034161 6 6 0.000023417 -0.000059740 0.000094182 7 6 0.000068398 0.000027329 0.000068198 8 8 -0.000147548 -0.000095578 -0.000129508 9 14 -0.000072200 0.000104846 -0.000150790 10 1 -0.000018289 -0.000020702 -0.000002785 11 6 0.000092125 -0.000123489 0.000112685 12 6 -0.000150821 0.000100914 -0.000012563 13 6 0.000029982 0.000005290 -0.000047427 14 6 0.000085851 -0.000022010 -0.000042930 15 6 0.000036110 0.000000274 -0.000038047 16 6 0.000145932 -0.000055746 -0.000033339 17 6 0.000095251 -0.000032157 -0.000028358 18 6 0.000151138 -0.000059376 -0.000024236 19 1 0.000006944 -0.000001504 -0.000003974 20 1 -0.000000515 0.000001618 -0.000003124 21 1 0.000015862 -0.000006339 -0.000002772 22 1 0.000008255 -0.000002989 -0.000001913 23 1 0.000016534 -0.000007261 -0.000002184 24 1 -0.000021402 0.000005107 0.000001233 25 1 -0.000016500 0.000013214 -0.000002483 26 6 0.000058941 0.000019607 0.000042943 27 6 -0.000003094 0.000168078 -0.000020886 28 1 0.000009175 0.000004504 0.000005025 29 1 -0.000000111 0.000007497 -0.000000343 30 1 -0.000005256 -0.000013417 0.000009724 31 1 0.000013712 0.000010089 0.000003784 32 1 -0.000003164 -0.000005301 0.000008883 33 1 0.000007876 0.000023063 -0.000007361 34 1 0.000019903 0.000002543 0.000003077 35 1 0.000018970 -0.000020658 0.000019486 36 1 0.000007210 0.000012873 0.000000239 37 1 0.000002650 -0.000008640 0.000010012 38 1 -0.000009950 0.000021137 -0.000003258 39 8 -0.000174892 0.000252810 -0.000131717 40 1 -0.000015240 0.000016014 -0.000007808 41 1 0.000007271 0.000004528 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274903 RMS 0.000070463 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:09:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 300 Point Number: 124 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.932198 -0.146479 -1.215256 2 6 1.902262 -0.364611 0.604725 3 6 3.000464 -0.765646 1.366420 4 6 0.690207 -0.130182 1.252841 5 6 2.886837 -0.929858 2.738821 6 6 0.571461 -0.303400 2.625765 7 6 1.670747 -0.701385 3.371318 8 8 -1.239645 -0.163720 -2.051427 9 14 -2.610158 0.650374 -1.685000 10 1 -0.361298 0.229593 -1.936251 11 6 1.963086 -1.913080 -1.829531 12 6 3.731160 0.115183 -1.623147 13 6 -2.790374 1.062281 0.119022 14 6 -3.313080 0.139541 1.029943 15 6 -2.366938 2.302252 0.602019 16 6 -3.409278 0.447921 2.379562 17 6 -2.453078 2.613511 1.952882 18 6 -2.976704 1.685216 2.841922 19 1 -3.658552 -0.825055 0.675691 20 1 -1.967126 3.041107 -0.085388 21 1 -3.823286 -0.274190 3.072211 22 1 -2.118668 3.579292 2.310058 23 1 -3.052177 1.926799 3.894920 24 1 3.770149 0.793958 -2.476930 25 1 4.252727 0.606881 -0.801940 26 6 3.204971 -2.015328 -2.717753 27 6 4.316631 -1.248315 -2.005046 28 1 1.584452 -0.830555 4.442729 29 1 3.955616 -0.952025 0.890457 30 1 -0.174285 0.192905 0.683167 31 1 3.476909 -3.055325 -2.905037 32 1 3.006756 -1.549984 -3.687417 33 1 4.609265 -1.798775 -1.107408 34 1 2.041403 -2.588889 -0.976203 35 1 1.040631 -2.144842 -2.360424 36 1 3.749008 -1.237992 3.316889 37 1 -0.380790 -0.116785 3.106353 38 1 5.206888 -1.141749 -2.627159 39 8 -3.841952 -0.358318 -2.068466 40 1 -3.699687 -0.964806 -2.798879 41 1 -2.657746 1.913374 -2.452855 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.41553 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. Point Number125 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:09:25 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.929523 -0.149012 -1.214134 2 6 0 1.901206 -0.365544 0.606030 3 6 0 3.000625 -0.764466 1.367092 4 6 0 0.689348 -0.132379 1.254956 5 6 0 2.888391 -0.927882 2.739688 6 6 0 0.572010 -0.304841 2.628109 7 6 0 1.672480 -0.700719 3.373019 8 8 0 -1.242495 -0.165617 -2.053862 9 14 0 -2.610913 0.651528 -1.686567 10 1 0 -0.363182 0.225057 -1.936770 11 6 0 1.965426 -1.916040 -1.826777 12 6 0 3.727467 0.117732 -1.623421 13 6 0 -2.789625 1.062428 0.117842 14 6 0 -3.310972 0.138989 1.028851 15 6 0 -2.366038 2.302246 0.601056 16 6 0 -3.405688 0.446557 2.378750 17 6 0 -2.450725 2.612721 1.952201 18 6 0 -2.972984 1.683746 2.841313 19 1 0 -3.656515 -0.825552 0.674500 20 1 0 -1.967251 3.041594 -0.086408 21 1 0 -3.818618 -0.276097 3.071477 22 1 0 -2.116219 3.578409 2.309539 23 1 0 -3.047301 1.924695 3.894540 24 1 0 3.763864 0.796561 -2.477272 25 1 0 4.248226 0.610973 -0.802625 26 6 0 3.206393 -2.014818 -2.716650 27 6 0 4.316585 -1.244125 -2.005619 28 1 0 1.587244 -0.829284 4.444587 29 1 0 3.955627 -0.949839 0.890421 30 1 0 -0.176086 0.189122 0.685794 31 1 0 3.481282 -3.054050 -2.903893 32 1 0 3.005449 -1.550451 -3.686222 33 1 0 4.612052 -1.793378 -1.108174 34 1 0 2.047420 -2.590763 -0.972921 35 1 0 1.043023 -2.151532 -2.356124 36 1 0 3.751484 -1.234352 3.317264 37 1 0 -0.380109 -0.119278 3.109360 38 1 0 5.205727 -1.135048 -2.628886 39 8 0 -3.845259 -0.353725 -2.070909 40 1 0 -3.704226 -0.960335 -2.801463 41 1 0 -2.655689 1.915406 -2.453157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833217 0.000000 3 C 2.861602 1.395377 0.000000 4 C 2.763098 1.394299 2.398772 0.000000 5 C 4.142315 2.417283 1.386839 2.770026 0.000000 6 C 4.077984 2.420589 2.774813 1.388906 2.401302 7 C 4.627356 2.796585 2.406611 2.403279 1.389658 8 O 3.281328 4.122844 5.483211 3.831631 6.373647 9 Si 4.634611 5.162330 6.543640 4.489854 7.233852 10 H 2.432823 3.455733 4.817661 3.379747 5.811304 11 C 1.870564 2.885604 3.549444 3.782446 4.762449 12 C 1.863135 2.922197 3.201522 4.192586 4.564436 13 C 5.050950 4.927609 6.198803 3.850175 6.563176 14 C 5.707602 5.253583 6.384896 4.015885 6.518994 15 C 5.268341 5.032544 6.228371 3.961107 6.528131 16 C 6.459720 5.653774 6.597793 4.285720 6.452502 17 C 6.069548 5.442567 6.439329 4.228686 6.454623 18 C 6.621195 5.740541 6.622014 4.384919 6.417682 19 H 5.935357 5.577146 6.693349 4.438913 6.863765 20 H 5.161063 5.201251 6.424838 4.350963 6.879013 21 H 7.171034 6.229191 7.045956 4.862321 6.746768 22 H 6.532837 5.881871 6.777231 4.770042 6.748171 23 H 7.427488 6.367669 7.084983 5.016124 6.686054 24 H 2.419594 3.785067 4.218824 4.923932 5.563886 25 H 2.474530 2.906268 2.855874 4.177538 4.094534 26 C 2.714625 3.932407 4.275823 5.064854 5.572628 27 C 2.742952 3.664242 3.651986 5.002417 4.965651 28 H 5.709733 3.879195 3.387156 3.386096 2.146948 29 H 3.029121 2.154745 1.083332 3.386695 2.135244 30 H 2.856160 2.151548 3.385999 1.084566 3.854504 31 H 3.701687 4.695132 4.869757 5.798886 6.059878 32 H 3.038564 4.587677 5.114076 5.638306 6.457059 33 H 3.148195 3.510824 3.127666 4.871437 4.304199 34 H 2.456468 2.732410 3.117630 3.584892 4.154019 35 H 2.469841 3.563788 4.429276 4.152344 5.556078 36 H 5.003107 3.395460 2.141905 3.852809 1.082797 37 H 4.901824 3.395836 3.857606 2.140730 3.387269 38 H 3.702338 4.687928 4.579044 6.040467 5.851029 39 O 5.841582 6.339401 7.671681 5.627880 8.295393 40 H 5.909060 6.586779 7.897483 6.036849 8.612085 41 H 5.178915 5.943622 7.332796 5.397480 8.110903 6 7 8 9 10 6 C 0.000000 7 C 1.386595 0.000000 8 O 5.023212 6.183401 0.000000 9 Si 5.446289 6.765755 1.635605 0.000000 10 H 4.689722 5.761496 0.969292 2.301472 0.000000 11 C 4.937973 5.347962 3.661462 5.249281 3.165251 12 C 5.311402 5.464179 4.996607 6.361131 4.104037 13 C 4.412647 5.797866 2.935644 1.859212 3.287893 14 C 4.222814 5.570909 3.724850 2.850663 4.182318 15 C 4.420177 5.745538 3.794903 2.831617 3.842747 16 C 4.055719 5.300246 4.970132 4.147346 5.284847 17 C 4.255108 5.477082 5.022701 4.136734 5.018253 18 C 4.070248 5.248688 5.511576 4.658140 5.636392 19 H 4.687019 5.974594 3.702292 2.974842 4.332268 20 H 5.001507 6.262602 3.831755 2.947410 3.732258 21 H 4.413050 5.515740 5.737396 4.995801 6.105221 22 H 4.733676 5.813447 5.815530 4.977973 5.687639 23 H 4.435548 5.425966 6.558217 5.741093 6.640590 24 H 6.120942 6.390746 5.115534 6.425265 4.201342 25 H 5.111088 5.078485 5.684778 6.915980 4.764483 26 C 6.199229 6.415903 4.863274 6.481630 4.285689 27 C 6.031213 6.018001 5.662938 7.189265 4.905452 28 H 2.146005 1.082614 7.118828 7.576832 6.755555 29 H 3.858037 3.382028 6.025303 7.233581 5.293912 30 H 2.139213 3.380857 2.961213 3.430787 2.629475 31 H 6.828254 6.943310 5.601755 7.233812 5.144685 32 H 6.880694 7.234068 4.756826 6.355380 4.190548 33 H 5.700657 5.469559 6.149768 7.647440 5.432643 34 H 4.513279 4.753951 4.227683 5.720298 3.829993 35 H 5.336168 5.943413 3.042829 4.653676 2.793108 36 H 3.383487 2.147122 7.411546 8.311136 6.831195 37 H 1.082851 2.149584 5.234951 5.345236 5.057892 38 H 7.056668 6.978204 6.545992 8.073393 5.774224 39 O 6.449451 7.759008 2.609609 1.637640 3.532399 40 H 6.942342 8.191496 2.692695 2.244200 3.649031 41 H 6.416135 7.715017 2.547000 1.478868 2.894740 11 12 13 14 15 11 C 0.000000 12 C 2.698587 0.000000 13 C 5.938293 6.811530 0.000000 14 C 6.341777 7.521611 1.398028 0.000000 15 C 6.515358 6.844794 1.396450 2.399082 0.000000 16 C 7.219223 8.185805 2.422919 1.387730 2.772120 17 C 7.368361 7.561753 2.425518 2.777041 1.388942 18 C 7.690085 8.202579 2.799456 2.405313 2.402015 19 H 6.249142 7.790598 2.150776 1.084114 3.384353 20 H 6.563000 6.583403 2.152932 3.387405 1.085483 21 H 7.754835 8.896099 3.402123 2.145302 3.854974 22 H 7.997369 7.848129 3.403993 3.859690 2.147071 23 H 8.521276 8.922471 3.882441 3.386804 3.384332 24 H 3.318995 1.091419 7.053618 7.923296 7.022741 25 H 3.556101 1.090038 7.112132 7.792211 6.969879 26 C 1.530239 2.452435 7.311363 7.819445 7.790777 27 C 2.451816 1.532249 7.767077 8.324701 8.001809 28 H 6.376054 6.503701 6.438656 6.049573 6.340951 29 H 3.503942 2.740651 7.081280 7.349026 7.115001 30 H 3.915456 4.536000 2.813507 3.154000 3.044399 31 H 2.180153 3.429346 8.087061 8.473293 8.669817 32 H 2.161676 2.749416 7.408166 8.061223 7.878890 33 H 2.745190 2.168020 8.027675 8.430613 8.269785 34 H 1.091349 3.252945 6.158943 6.338060 6.774773 35 H 1.089262 3.590634 5.580254 5.971752 6.340564 36 H 5.487792 5.122410 7.635287 7.549914 7.570297 37 H 5.752854 6.271170 4.018878 3.603495 4.012391 38 H 3.428247 2.183041 8.734933 9.356088 8.920714 39 O 6.022000 7.600572 2.812559 3.183826 4.047429 40 H 5.831667 7.601321 3.667480 4.004307 4.900238 41 H 6.035481 6.683171 2.712111 3.963513 3.092210 16 17 18 19 20 16 C 0.000000 17 C 2.405445 0.000000 18 C 1.389904 1.387901 0.000000 19 H 2.141412 3.861110 3.385095 0.000000 20 H 3.857502 2.138599 3.380356 4.288055 0.000000 21 H 1.082872 3.386618 2.146871 2.464483 4.940331 22 H 3.387627 1.082653 2.146294 4.943757 2.459863 23 H 2.147313 2.145219 1.082990 4.278277 4.273397 24 H 8.666368 7.844730 8.628996 8.223560 6.603187 25 H 8.290391 7.514786 8.159351 8.168870 6.712156 26 C 8.702936 8.672674 9.096980 7.746855 7.697537 27 C 9.039613 8.737052 9.230547 8.421910 7.844574 28 H 5.552011 5.862131 5.448072 6.458373 6.938880 29 H 7.638979 7.406791 7.664686 7.616218 7.208760 30 H 3.655503 3.556909 3.834423 3.625338 3.455599 31 H 9.359002 9.533239 9.854525 8.289708 8.647636 32 H 9.048459 8.882210 9.423927 7.995195 7.666373 33 H 9.025525 8.869183 9.231555 8.513743 8.228498 34 H 7.084871 7.474349 7.617366 6.193936 6.973301 35 H 6.997151 7.312048 7.605986 5.747048 6.417314 36 H 7.411571 7.425010 7.345768 7.875898 7.910287 37 H 3.163556 3.618050 3.169502 4.142729 4.766871 38 H 10.086345 9.677468 10.235233 9.462953 8.681022 39 O 4.542372 5.189407 5.389071 2.792046 4.358136 40 H 5.376159 6.077444 6.274297 3.478903 5.138487 41 H 5.105619 4.464912 5.309026 4.277469 2.709935 21 22 23 24 25 21 H 0.000000 22 H 4.282047 0.000000 23 H 2.473024 2.472633 0.000000 24 H 9.456915 8.076362 9.394926 0.000000 25 H 8.992749 7.680977 8.775758 1.753137 0.000000 26 C 9.266949 9.212870 9.916466 2.876096 3.412284 27 C 9.638232 9.124603 9.953899 2.166184 2.212070 28 H 5.604890 6.140182 5.419037 7.435939 6.057096 29 H 8.102458 7.706247 8.144242 3.798426 2.321239 30 H 4.379035 4.229412 4.642428 5.088927 4.686991 31 H 9.834155 10.124298 10.659690 3.884464 4.293707 32 H 9.688053 9.406691 10.304386 2.746856 3.812004 33 H 9.531412 9.263179 9.875064 3.049858 2.450843 34 H 7.491678 8.134440 8.368854 4.084509 3.888915 35 H 7.524072 8.036258 8.509828 4.013590 4.507562 36 H 7.634468 7.655594 7.519063 6.140147 4.541527 37 H 3.442292 4.162533 3.450832 7.015820 6.103964 38 H 10.708442 10.010774 10.955801 2.415174 2.701967 39 O 5.143042 6.135111 6.435412 7.706299 8.248860 40 H 5.913772 7.017429 7.320616 7.678812 8.349003 41 H 6.056127 5.073449 6.359773 6.516368 7.217329 26 27 28 29 30 26 C 0.000000 27 C 1.527108 0.000000 28 H 7.437100 7.016164 0.000000 29 H 3.834904 2.933248 4.272689 0.000000 30 H 5.279692 5.429732 4.274928 4.290706 0.000000 31 H 1.091158 2.186425 7.908042 4.364576 6.064681 32 H 1.093657 2.153448 8.285014 4.712667 5.680036 33 H 2.147582 1.092881 6.396256 2.266457 5.484058 34 H 2.171525 2.833551 5.715240 3.131442 3.927223 35 H 2.197463 3.415033 6.949402 4.524089 4.027177 36 H 6.108549 5.352805 2.473636 2.451977 4.937279 37 H 7.099188 7.034716 2.481415 4.940863 2.451613 38 H 2.186100 1.091298 7.951159 3.739327 6.457897 39 O 7.273377 8.210528 8.496467 8.365324 4.621356 40 H 6.991123 8.065192 8.973410 8.503145 5.092150 41 H 7.062584 7.667824 8.550712 7.943465 4.356776 31 32 33 34 35 31 H 0.000000 32 H 1.760473 0.000000 33 H 2.468308 3.047379 0.000000 34 H 2.449336 3.059750 2.689136 0.000000 35 H 2.657009 2.445727 3.797845 1.764932 0.000000 36 H 6.487458 7.050199 4.542861 4.811380 6.353292 37 H 7.725441 7.725943 6.746248 5.354078 6.002239 38 H 2.594591 2.476235 1.760231 3.851782 4.293686 39 O 7.852632 7.139579 8.632819 6.397936 5.216201 40 H 7.485029 6.793437 8.527701 6.251663 4.914636 41 H 7.909555 6.751377 8.269469 6.679512 5.498169 36 37 38 39 40 36 H 0.000000 37 H 4.284469 0.000000 38 H 6.122204 8.072224 0.000000 39 O 9.355129 6.236780 9.101766 0.000000 40 H 9.648914 6.833371 8.913337 0.959987 0.000000 41 H 9.179902 6.345061 8.434335 2.590395 3.080687 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3740598 0.1881545 0.1389039 Leave Link 202 at Thu Mar 1 21:09:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8750636860 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027437931 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8723198929 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 392.522 Ang**2 GePol: Cavity volume = 493.634 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146458163 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8576740766 Hartrees. Leave Link 301 at Thu Mar 1 21:09:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87850. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 21:09:29 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:09:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000106 0.000062 0.000035 Rot= 1.000000 -0.000002 -0.000010 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18625195808 Leave Link 401 at Thu Mar 1 21:09:36 2018, MaxMem= 3087007744 cpu: 88.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1932 1760. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-15 for 1056 996. E= -1403.72348918899 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72348918899 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.83D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72351553119 Delta-E= -0.000026342206 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72351553119 IErMin= 2 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.85D-04 DE=-2.63D-05 OVMax= 2.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.09D+00 E= -1403.72351670591 Delta-E= -0.000001174717 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72351670591 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.438D+00 0.618D+00 Coeff: -0.566D-01 0.438D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=5.48D-05 DE=-1.17D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.10D+00 8.01D-01 E= -1403.72351688335 Delta-E= -0.000000177438 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72351688335 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.837D-01 0.234D+00 0.848D+00 Coeff: 0.203D-02-0.837D-01 0.234D+00 0.848D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.54D-05 DE=-1.77D-07 OVMax= 3.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 9.36D-01 9.88D-01 E= -1403.72351691289 Delta-E= -0.000000029543 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72351691289 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.536D-01 0.798D-01 0.363D+00 0.607D+00 Coeff: 0.298D-02-0.536D-01 0.798D-01 0.363D+00 0.607D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=3.23D-06 DE=-2.95D-08 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.10D+00 9.50D-01 1.02D+00 9.23D-01 E= -1403.72351691452 Delta-E= -0.000000001628 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72351691452 IErMin= 6 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-03-0.101D-01-0.150D-02 0.206D-01 0.246D+00 0.744D+00 Coeff: 0.978D-03-0.101D-01-0.150D-02 0.206D-01 0.246D+00 0.744D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.33D-06 DE=-1.63D-09 OVMax= 5.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.10D+00 9.57D-01 1.03D+00 1.00D+00 CP: 1.00D+00 E= -1403.72351691499 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72351691499 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.377D-02-0.108D-01-0.421D-01 0.235D-02 0.279D+00 Coeff-Com: 0.768D+00 Coeff: -0.519D-04 0.377D-02-0.108D-01-0.421D-01 0.235D-02 0.279D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.92D-07 DE=-4.74D-10 OVMax= 2.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.10D+00 9.57D-01 1.03D+00 1.05D+00 CP: 1.09D+00 8.89D-01 E= -1403.72351691495 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72351691499 IErMin= 8 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-04 0.260D-02-0.509D-02-0.221D-01-0.181D-01 0.755D-01 Coeff-Com: 0.355D+00 0.613D+00 Coeff: -0.994D-04 0.260D-02-0.509D-02-0.221D-01-0.181D-01 0.755D-01 Coeff: 0.355D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=1.99D-07 DE= 4.50D-11 OVMax= 4.07D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72351691 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790442774D+03 PE=-6.846707547967D+03 EE= 2.271335914202D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.19 (included in total energy above) Leave Link 502 at Thu Mar 1 21:22:42 2018, MaxMem= 3087007744 cpu: 9357.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:22:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57379807D+02 Leave Link 801 at Thu Mar 1 21:22:42 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:22:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:22:43 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:22:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:22:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40765 LenP2D= 87850. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Thu Mar 1 21:23:03 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:23:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:26:52 2018, MaxMem= 3087007744 cpu: 2738.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.30046792D+00-3.29347832D-01 2.60347625D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000276555 -0.000271679 0.000118499 2 6 -0.000042095 -0.000037959 0.000053954 3 6 0.000004965 0.000047490 0.000027465 4 6 -0.000035204 -0.000088231 0.000087931 5 6 0.000063630 0.000079645 0.000033982 6 6 0.000024164 -0.000057878 0.000095421 7 6 0.000069085 0.000027886 0.000068913 8 8 -0.000147747 -0.000094412 -0.000130313 9 14 -0.000071393 0.000104886 -0.000151290 10 1 -0.000017142 -0.000020194 -0.000002621 11 6 0.000093536 -0.000124903 0.000114977 12 6 -0.000152560 0.000101138 -0.000012827 13 6 0.000030425 0.000005370 -0.000047763 14 6 0.000085627 -0.000021904 -0.000043569 15 6 0.000036936 -0.000000012 -0.000038094 16 6 0.000145343 -0.000055713 -0.000034069 17 6 0.000095747 -0.000032518 -0.000028435 18 6 0.000150780 -0.000059622 -0.000024661 19 1 0.000006903 -0.000001463 -0.000004054 20 1 -0.000000376 0.000001631 -0.000003147 21 1 0.000015737 -0.000006353 -0.000002832 22 1 0.000008313 -0.000003038 -0.000001905 23 1 0.000016464 -0.000007282 -0.000002196 24 1 -0.000021586 0.000005187 0.000001336 25 1 -0.000016578 0.000013152 -0.000002409 26 6 0.000057572 0.000020678 0.000041624 27 6 -0.000004226 0.000169669 -0.000023883 28 1 0.000009280 0.000004570 0.000005068 29 1 -0.000000149 0.000007208 -0.000000430 30 1 -0.000005387 -0.000013155 0.000009742 31 1 0.000013616 0.000010322 0.000003525 32 1 -0.000003397 -0.000005315 0.000009092 33 1 0.000007949 0.000023406 -0.000007987 34 1 0.000020361 0.000002958 0.000002858 35 1 0.000019296 -0.000020908 0.000020045 36 1 0.000007298 0.000012642 0.000000241 37 1 0.000002716 -0.000008333 0.000010150 38 1 -0.000010459 0.000021339 -0.000003545 39 8 -0.000172969 0.000250956 -0.000131220 40 1 -0.000015093 0.000016222 -0.000007399 41 1 0.000007175 0.000004519 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276555 RMS 0.000070675 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:26:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 300 Point Number: 125 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.929523 -0.149012 -1.214134 2 6 1.901206 -0.365544 0.606030 3 6 3.000625 -0.764466 1.367092 4 6 0.689348 -0.132379 1.254956 5 6 2.888391 -0.927882 2.739688 6 6 0.572010 -0.304841 2.628109 7 6 1.672480 -0.700719 3.373019 8 8 -1.242495 -0.165617 -2.053862 9 14 -2.610913 0.651528 -1.686567 10 1 -0.363182 0.225057 -1.936770 11 6 1.965426 -1.916040 -1.826777 12 6 3.727467 0.117732 -1.623421 13 6 -2.789625 1.062428 0.117842 14 6 -3.310972 0.138989 1.028851 15 6 -2.366038 2.302246 0.601056 16 6 -3.405688 0.446557 2.378750 17 6 -2.450725 2.612721 1.952201 18 6 -2.972984 1.683746 2.841313 19 1 -3.656515 -0.825552 0.674500 20 1 -1.967251 3.041594 -0.086408 21 1 -3.818618 -0.276097 3.071477 22 1 -2.116219 3.578409 2.309539 23 1 -3.047301 1.924695 3.894540 24 1 3.763864 0.796561 -2.477272 25 1 4.248226 0.610973 -0.802625 26 6 3.206393 -2.014818 -2.716650 27 6 4.316585 -1.244125 -2.005619 28 1 1.587244 -0.829284 4.444587 29 1 3.955627 -0.949839 0.890421 30 1 -0.176086 0.189122 0.685794 31 1 3.481282 -3.054050 -2.903893 32 1 3.005449 -1.550451 -3.686222 33 1 4.612052 -1.793378 -1.108174 34 1 2.047420 -2.590763 -0.972921 35 1 1.043023 -2.151532 -2.356124 36 1 3.751484 -1.234352 3.317264 37 1 -0.380109 -0.119278 3.109360 38 1 5.205727 -1.135048 -2.628886 39 8 -3.845259 -0.353725 -2.070909 40 1 -3.704226 -0.960335 -2.801463 41 1 -2.655689 1.915406 -2.453157 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.53198 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. Point Number126 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:26:52 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.926838 -0.151569 -1.212999 2 6 0 1.900140 -0.366476 0.607346 3 6 0 3.000767 -0.763326 1.367758 4 6 0 0.688497 -0.134534 1.257096 5 6 0 2.889939 -0.925937 2.740550 6 6 0 0.572578 -0.306234 2.630477 7 6 0 1.674225 -0.700039 3.374729 8 8 0 -1.245323 -0.167479 -2.056304 9 14 0 -2.611658 0.652678 -1.688136 10 1 0 -0.365055 0.220553 -1.937283 11 6 0 1.967795 -1.919017 -1.823978 12 6 0 3.723742 0.120280 -1.623701 13 6 0 -2.788867 1.062576 0.116657 14 6 0 -3.308875 0.138442 1.027746 15 6 0 -2.365119 2.302236 0.600096 16 6 0 -3.402121 0.445197 2.377922 17 6 0 -2.448365 2.611925 1.951520 18 6 0 -2.969280 1.682274 2.840695 19 1 0 -3.654494 -0.826038 0.673287 20 1 0 -1.967341 3.042073 -0.087418 21 1 0 -3.813989 -0.277997 3.070719 22 1 0 -2.113757 3.577515 2.309026 23 1 0 -3.042452 1.922589 3.894148 24 1 0 3.757530 0.799192 -2.477590 25 1 0 4.243699 0.615031 -0.803304 26 6 0 3.207781 -2.014285 -2.715579 27 6 0 4.316510 -1.239904 -2.006266 28 1 0 1.590055 -0.827996 4.446456 29 1 0 3.955603 -0.947731 0.890363 30 1 0 -0.177874 0.185405 0.688457 31 1 0 3.485631 -3.052730 -2.902820 32 1 0 3.004048 -1.550886 -3.685035 33 1 0 4.614870 -1.787952 -1.109044 34 1 0 2.053563 -2.592614 -0.969591 35 1 0 1.045432 -2.158295 -2.351705 36 1 0 3.753947 -1.230775 3.317622 37 1 0 -0.379394 -0.121690 3.112405 38 1 0 5.204491 -1.128287 -2.630730 39 8 0 -3.848521 -0.349170 -2.073331 40 1 0 -3.708704 -0.955907 -2.804017 41 1 0 -2.653665 1.917414 -2.453475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833181 0.000000 3 C 2.861447 1.395384 0.000000 4 C 2.763177 1.394292 2.398795 0.000000 5 C 4.142193 2.417283 1.386825 2.770072 0.000000 6 C 4.078020 2.420560 2.774797 1.388919 2.401314 7 C 4.627298 2.796553 2.406585 2.403295 1.389666 8 O 3.282380 4.126568 5.487122 3.836582 6.378515 9 Si 4.633629 5.163742 6.545447 4.492785 7.236909 10 H 2.432249 3.457000 4.818721 3.382324 5.813050 11 C 1.870521 2.885533 3.548215 3.783385 4.761457 12 C 1.863181 2.922333 3.201919 4.192450 4.564701 13 C 5.047772 4.926434 6.198309 3.850420 6.564133 14 C 5.702432 5.250287 6.382818 4.013240 6.518580 15 C 5.265868 5.031353 6.227336 3.961574 6.528268 16 C 6.453576 5.648692 6.593780 4.280829 6.449924 17 C 6.065763 5.439409 6.436314 4.226721 6.452637 18 C 6.615692 5.735545 6.617550 4.380401 6.414300 19 H 5.929945 5.574002 6.691691 4.436280 6.863902 20 H 5.160514 5.201761 6.425006 4.353393 6.880093 21 H 7.164029 6.223127 7.041060 4.856150 6.743255 22 H 6.529712 5.878958 6.774012 4.768490 6.745685 23 H 7.421517 6.361768 7.079356 5.010566 6.681178 24 H 2.419622 3.784905 4.219105 4.923280 5.563971 25 H 2.474545 2.906124 2.856266 4.176907 4.094649 26 C 2.714456 3.932814 4.275674 5.065807 5.572689 27 C 2.743042 3.665063 3.652717 5.003384 4.966482 28 H 5.709676 3.879164 3.387133 3.386106 2.146952 29 H 3.028843 2.154735 1.083339 3.386704 2.135254 30 H 2.856378 2.151579 3.386045 1.084578 3.854561 31 H 3.701631 4.695851 4.869733 5.800408 6.060175 32 H 3.037998 4.587589 5.113802 5.638482 6.456913 33 H 3.148662 3.512313 3.128855 4.873275 4.305558 34 H 2.456422 2.732391 3.115556 3.586600 4.152406 35 H 2.469914 3.563302 4.427604 4.152885 5.554455 36 H 5.002953 3.395469 2.141905 3.852856 1.082797 37 H 4.901910 3.395809 3.857587 2.140731 3.387274 38 H 3.702290 4.688735 4.580121 6.041270 5.852243 39 O 5.842430 6.342983 7.676286 5.632259 8.301382 40 H 5.910806 6.591203 7.903024 6.041743 8.618886 41 H 5.176918 5.943225 7.332175 5.398970 8.111355 6 7 8 9 10 6 C 0.000000 7 C 1.386586 0.000000 8 O 5.028910 6.188982 0.000000 9 Si 5.450623 6.769877 1.635567 0.000000 10 H 4.692664 5.763994 0.969333 2.301312 0.000000 11 C 4.938611 5.347771 3.666877 5.253900 3.167457 12 C 5.311289 5.464225 4.996154 6.358058 4.102030 13 C 4.415003 5.800090 2.935528 1.859219 3.286722 14 C 4.222814 5.571594 3.723331 2.850712 4.179021 15 C 4.422288 5.747047 3.796037 2.831577 3.843431 16 C 4.052982 5.298535 4.968854 4.147373 5.281594 17 C 4.254730 5.476348 5.023450 4.136714 5.018131 18 C 4.067323 5.246213 5.511280 4.658140 5.634509 19 H 4.687102 5.975693 3.699793 2.974966 4.327914 20 H 5.004928 6.265052 3.833933 2.947313 3.735010 21 H 4.408694 5.512806 5.735558 4.995844 6.101130 22 H 4.733205 5.812229 5.816808 4.977939 5.688436 23 H 4.430908 5.421716 6.557891 5.741093 6.638597 24 H 6.120313 6.390422 5.112775 6.419600 4.197911 25 H 5.110451 5.078146 5.684337 6.912327 4.762577 26 C 6.200165 6.416454 4.865744 6.483379 4.285487 27 C 6.032260 6.018990 5.664502 7.189060 4.904563 28 H 2.145990 1.082615 7.124713 7.581557 6.758257 29 H 3.858027 3.382028 6.028371 7.234561 5.294200 30 H 2.139236 3.380879 2.966089 3.433634 2.632638 31 H 6.829825 6.944348 5.605640 7.237572 5.145331 32 H 6.880908 7.234130 4.756441 6.354483 4.188494 33 H 5.702598 5.471304 6.153462 7.649492 5.433205 34 H 4.514570 4.753825 4.236139 5.728221 3.834064 35 H 5.336278 5.942553 3.049290 4.660065 2.796450 36 H 3.383497 2.147134 7.416359 8.314201 6.832756 37 H 1.082849 2.149570 5.240943 5.350499 5.061293 38 H 7.057670 6.979378 6.546237 8.071711 5.772355 39 O 6.455523 7.765642 2.609587 1.637652 3.532369 40 H 6.948753 8.198676 2.692385 2.244158 3.649009 41 H 6.418709 7.716843 2.547146 1.478874 2.895433 11 12 13 14 15 11 C 0.000000 12 C 2.698554 0.000000 13 C 5.939848 6.806677 0.000000 14 C 6.341034 7.515864 1.398040 0.000000 15 C 6.516845 6.839623 1.396435 2.399076 0.000000 16 C 7.216749 8.179027 2.422923 1.387720 2.772117 17 C 7.367923 7.555489 2.425520 2.777040 1.388951 18 C 7.687860 8.195561 2.799456 2.405312 2.402009 19 H 6.248285 7.785245 2.150817 1.084120 3.384368 20 H 6.566076 6.579170 2.152896 3.387385 1.085478 21 H 7.751131 8.888960 3.402131 2.145298 3.854972 22 H 7.997041 7.841889 3.403994 3.859690 2.147082 23 H 8.518068 8.914952 3.882443 3.386801 3.384330 24 H 3.319491 1.091416 7.046616 7.915683 7.015563 25 H 3.555688 1.090040 7.106589 7.785965 6.963668 26 C 1.530226 2.452505 7.310843 7.817513 7.789947 27 C 2.451711 1.532263 7.764960 8.321752 7.999003 28 H 6.375842 6.503742 6.441768 6.051536 6.343204 29 H 3.501774 2.741336 7.080101 7.346514 7.113232 30 H 3.917246 4.535739 2.813125 3.149680 3.045131 31 H 2.180145 3.429408 8.088407 8.473384 8.670488 32 H 2.161683 2.749518 7.405465 8.057116 7.876348 33 H 2.745052 2.168024 8.027650 8.429863 8.268678 34 H 1.091360 3.252253 6.163561 6.340644 6.778512 35 H 1.089267 3.590994 5.582891 5.971237 6.343605 36 H 5.486353 5.122786 7.636364 7.549949 7.570343 37 H 5.753917 6.270964 4.022755 3.604903 4.016244 38 H 3.428164 2.183036 8.731655 9.352350 8.916599 39 O 6.029604 7.600113 2.812817 3.185226 4.046931 40 H 5.840436 7.602143 3.667520 4.004980 4.899867 41 H 6.039236 6.677540 2.711938 3.963956 3.091220 16 17 18 19 20 16 C 0.000000 17 C 2.405448 0.000000 18 C 1.389917 1.387888 0.000000 19 H 2.141381 3.861116 3.385086 0.000000 20 H 3.857494 2.138616 3.380352 4.288058 0.000000 21 H 1.082873 3.386619 2.146884 2.464441 4.940325 22 H 3.387631 1.082653 2.146282 4.943763 2.459894 23 H 2.147322 2.145210 1.082991 4.278258 4.273404 24 H 8.658054 7.836846 8.620554 8.216294 6.596786 25 H 8.282971 7.507354 8.151368 8.163238 6.706716 26 C 8.699632 8.670387 9.093559 7.745137 7.697784 27 C 9.035371 8.732937 9.225773 8.419512 7.842454 28 H 5.551727 5.862303 5.446785 6.460813 6.941795 29 H 7.634735 7.403243 7.659943 7.614164 7.208041 30 H 3.649322 3.555061 3.829451 3.620792 3.459007 31 H 9.357503 9.532327 9.852620 8.290240 8.649163 32 H 9.043384 8.878545 9.419083 7.991029 7.665039 33 H 9.023193 8.866524 9.228339 8.513774 8.227901 34 H 7.085099 7.475793 7.617211 6.196915 6.978223 35 H 6.994874 7.312958 7.604532 5.745850 6.422431 36 H 7.409536 7.423022 7.342691 7.876631 7.911047 37 H 3.161915 3.619523 3.167905 4.143873 4.771775 38 H 10.081479 9.672250 10.229677 9.459889 8.677299 39 O 4.543561 5.189214 5.389571 2.794452 4.356974 40 H 5.376762 6.077253 6.274513 3.480150 5.137713 41 H 5.105880 4.464132 5.308779 4.278415 2.708159 21 22 23 24 25 21 H 0.000000 22 H 4.282048 0.000000 23 H 2.473031 2.472623 0.000000 24 H 9.448384 8.068630 9.386203 0.000000 25 H 8.985093 7.673341 8.767197 1.753143 0.000000 26 C 9.262893 9.210518 9.912258 2.876545 3.412217 27 C 9.633590 9.120176 9.948395 2.166221 2.212059 28 H 5.603467 6.139654 5.415799 7.435596 6.056742 29 H 8.097472 7.702440 8.138441 3.799221 2.322441 30 H 4.371641 4.228510 4.636817 5.088024 4.686175 31 H 9.831926 10.123075 10.656849 3.884849 4.293613 32 H 9.682256 9.403254 10.298990 2.747457 3.812126 33 H 9.528695 9.259906 9.870897 3.049797 2.450627 34 H 7.490642 8.135501 8.367340 4.084349 3.887587 35 H 7.520118 8.037562 8.507355 4.014729 4.507527 36 H 7.631671 7.652899 7.514461 6.140461 4.541903 37 H 3.438403 4.163838 3.447038 7.014999 6.103157 38 H 10.703388 10.005125 10.949609 2.415021 2.702179 39 O 5.144658 6.134600 6.435949 7.702867 8.247829 40 H 5.914657 7.017049 7.320863 7.676689 8.349336 41 H 6.056642 5.072362 6.359521 6.508027 7.210610 26 27 28 29 30 26 C 0.000000 27 C 1.527112 0.000000 28 H 7.437678 7.017182 0.000000 29 H 3.834004 2.933611 4.272698 0.000000 30 H 5.280980 5.430702 4.274940 4.290733 0.000000 31 H 1.091160 2.186437 7.909141 4.363499 6.066635 32 H 1.093659 2.153492 8.285112 4.712060 5.680384 33 H 2.147576 1.092878 6.398015 2.266766 5.485940 34 H 2.171441 2.832922 5.715092 3.127750 3.930117 35 H 2.197475 3.415072 6.948475 4.521676 4.028894 36 H 6.108330 5.353536 2.473646 2.452013 4.937337 37 H 7.100362 7.035816 2.481388 4.940852 2.451621 38 H 2.186103 1.091295 7.952414 3.740377 6.458533 39 O 7.278494 8.213746 8.503823 8.369355 4.624596 40 H 6.997552 8.069765 8.981234 8.508237 5.095755 41 H 7.062825 7.664984 8.553098 7.941834 4.359029 31 32 33 34 35 31 H 0.000000 32 H 1.760488 0.000000 33 H 2.468294 3.047405 0.000000 34 H 2.449469 3.059780 2.688348 0.000000 35 H 2.656749 2.445995 3.797663 1.764993 0.000000 36 H 6.487327 7.049966 4.543897 4.808961 6.351190 37 H 7.727377 7.726284 6.748313 5.356066 6.002865 38 H 2.594608 2.476307 1.760211 3.851231 4.293780 39 O 7.860476 7.141387 8.638803 6.409827 5.225055 40 H 7.494324 6.796413 8.535051 6.264795 4.924645 41 H 7.911713 6.749486 8.268544 6.685826 5.505005 36 37 38 39 40 36 H 0.000000 37 H 4.284471 0.000000 38 H 6.123518 8.073204 0.000000 39 O 9.361470 6.243272 9.103557 0.000000 40 H 9.656147 6.839903 8.916546 0.959989 0.000000 41 H 9.180095 6.348959 8.429611 2.590289 3.080902 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3737640 0.1882594 0.1389144 Leave Link 202 at Thu Mar 1 21:26:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8579826062 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027438412 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8552387650 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.38% GePol: Cavity surface area = 392.544 Ang**2 GePol: Cavity volume = 493.674 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146505952 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8405881699 Hartrees. Leave Link 301 at Thu Mar 1 21:26:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40764 LenP2D= 87850. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 21:26:56 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:26:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000105 0.000062 0.000035 Rot= 1.000000 -0.000001 -0.000011 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18627635817 Leave Link 401 at Thu Mar 1 21:27:03 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2576 650. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 6.93D-15 for 1064 997. E= -1403.72351352562 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72351352562 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.69D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72353988080 Delta-E= -0.000026355171 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72353988080 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.83D-04 DE=-2.64D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.09D+00 E= -1403.72354105082 Delta-E= -0.000001170027 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72354105082 IErMin= 3 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.440D+00 0.617D+00 Coeff: -0.568D-01 0.440D+00 0.617D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=5.44D-05 DE=-1.17D-06 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.90D-07 CP: 1.00D+00 1.10D+00 8.00D-01 E= -1403.72354122930 Delta-E= -0.000000178472 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72354122930 IErMin= 4 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.832D-01 0.233D+00 0.849D+00 Coeff: 0.201D-02-0.832D-01 0.233D+00 0.849D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.54D-05 DE=-1.78D-07 OVMax= 3.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 9.35D-01 9.89D-01 E= -1403.72354125861 Delta-E= -0.000000029316 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72354125861 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.535D-01 0.795D-01 0.365D+00 0.606D+00 Coeff: 0.297D-02-0.535D-01 0.795D-01 0.365D+00 0.606D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=3.25D-06 DE=-2.93D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.10D+00 9.50D-01 1.02D+00 9.24D-01 E= -1403.72354126043 Delta-E= -0.000000001815 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72354126043 IErMin= 6 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-03-0.100D-01-0.147D-02 0.206D-01 0.245D+00 0.745D+00 Coeff: 0.973D-03-0.100D-01-0.147D-02 0.206D-01 0.245D+00 0.745D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.35D-06 DE=-1.82D-09 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.10D+00 9.57D-01 1.03D+00 1.00D+00 CP: 1.00D+00 E= -1403.72354126068 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72354126068 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-04 0.376D-02-0.107D-01-0.422D-01 0.212D-02 0.279D+00 Coeff-Com: 0.768D+00 Coeff: -0.517D-04 0.376D-02-0.107D-01-0.422D-01 0.212D-02 0.279D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.00D-06 DE=-2.52D-10 OVMax= 2.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 1.00D+00 1.10D+00 9.57D-01 1.04D+00 1.05D+00 CP: 1.10D+00 8.89D-01 E= -1403.72354126070 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72354126070 IErMin= 8 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-04 0.260D-02-0.506D-02-0.222D-01-0.183D-01 0.754D-01 Coeff-Com: 0.355D+00 0.612D+00 Coeff: -0.997D-04 0.260D-02-0.506D-02-0.222D-01-0.183D-01 0.754D-01 Coeff: 0.355D+00 0.612D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=2.02D-07 DE=-1.64D-11 OVMax= 4.07D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72354126 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398790411281D+03 PE=-6.846672605201D+03 EE= 2.271318064490D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.19 (included in total energy above) Leave Link 502 at Thu Mar 1 21:40:08 2018, MaxMem= 3087007744 cpu: 9353.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57306044D+02 Leave Link 801 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:40:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40764 LenP2D= 87850. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Thu Mar 1 21:40:29 2018, MaxMem= 3087007744 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:40:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:44:18 2018, MaxMem= 3087007744 cpu: 2738.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.30495706D+00-3.29649718D-01 2.62776124D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000278107 -0.000274824 0.000120130 2 6 -0.000042557 -0.000037986 0.000054393 3 6 0.000004357 0.000045993 0.000027428 4 6 -0.000035043 -0.000086652 0.000089221 5 6 0.000063566 0.000078566 0.000033769 6 6 0.000024921 -0.000055862 0.000096530 7 6 0.000069765 0.000028425 0.000069580 8 8 -0.000145027 -0.000092133 -0.000130610 9 14 -0.000070497 0.000104710 -0.000151581 10 1 -0.000018967 -0.000020657 -0.000003035 11 6 0.000094723 -0.000126235 0.000117064 12 6 -0.000154354 0.000101217 -0.000013079 13 6 0.000030936 0.000005463 -0.000048088 14 6 0.000085385 -0.000021754 -0.000044233 15 6 0.000037754 -0.000000241 -0.000038136 16 6 0.000144549 -0.000055622 -0.000034754 17 6 0.000096200 -0.000032782 -0.000028546 18 6 0.000150504 -0.000059865 -0.000025121 19 1 0.000006866 -0.000001427 -0.000004135 20 1 -0.000000242 0.000001636 -0.000003160 21 1 0.000015613 -0.000006362 -0.000002880 22 1 0.000008373 -0.000003080 -0.000001898 23 1 0.000016394 -0.000007296 -0.000002194 24 1 -0.000021760 0.000005246 0.000001446 25 1 -0.000016668 0.000013087 -0.000002341 26 6 0.000056185 0.000021579 0.000040488 27 6 -0.000005388 0.000171101 -0.000026724 28 1 0.000009377 0.000004635 0.000005107 29 1 -0.000000187 0.000006920 -0.000000505 30 1 -0.000005260 -0.000012845 0.000009751 31 1 0.000013516 0.000010586 0.000003298 32 1 -0.000003709 -0.000005293 0.000009183 33 1 0.000008006 0.000023703 -0.000008544 34 1 0.000020637 0.000003494 0.000002628 35 1 0.000019988 -0.000021222 0.000020772 36 1 0.000007394 0.000012405 0.000000248 37 1 0.000002788 -0.000008033 0.000010299 38 1 -0.000010943 0.000021550 -0.000003841 39 8 -0.000171199 0.000249386 -0.000130011 40 1 -0.000014937 0.000015863 -0.000007585 41 1 0.000007051 0.000004605 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278107 RMS 0.000070804 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:44:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 300 Point Number: 126 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.926838 -0.151569 -1.212999 2 6 1.900140 -0.366476 0.607346 3 6 3.000767 -0.763326 1.367758 4 6 0.688497 -0.134534 1.257096 5 6 2.889939 -0.925937 2.740550 6 6 0.572578 -0.306234 2.630477 7 6 1.674225 -0.700039 3.374729 8 8 -1.245323 -0.167479 -2.056304 9 14 -2.611658 0.652678 -1.688136 10 1 -0.365055 0.220553 -1.937283 11 6 1.967795 -1.919017 -1.823978 12 6 3.723742 0.120280 -1.623701 13 6 -2.788867 1.062576 0.116657 14 6 -3.308875 0.138442 1.027746 15 6 -2.365119 2.302236 0.600096 16 6 -3.402121 0.445197 2.377922 17 6 -2.448365 2.611925 1.951520 18 6 -2.969280 1.682274 2.840695 19 1 -3.654494 -0.826038 0.673287 20 1 -1.967341 3.042073 -0.087418 21 1 -3.813989 -0.277997 3.070719 22 1 -2.113757 3.577515 2.309026 23 1 -3.042452 1.922589 3.894148 24 1 3.757530 0.799192 -2.477590 25 1 4.243699 0.615031 -0.803304 26 6 3.207781 -2.014285 -2.715579 27 6 4.316510 -1.239904 -2.006266 28 1 1.590055 -0.827996 4.446456 29 1 3.955603 -0.947731 0.890363 30 1 -0.177874 0.185405 0.688457 31 1 3.485631 -3.052730 -2.902820 32 1 3.004048 -1.550886 -3.685035 33 1 4.614870 -1.787952 -1.109044 34 1 2.053563 -2.592614 -0.969591 35 1 1.045432 -2.158295 -2.351705 36 1 3.753947 -1.230775 3.317622 37 1 -0.379394 -0.121690 3.112405 38 1 5.204491 -1.128287 -2.630730 39 8 -3.848521 -0.349170 -2.073331 40 1 -3.708704 -0.955907 -2.804017 41 1 -2.653665 1.917414 -2.453475 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.64843 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. Point Number127 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:44:18 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.924143 -0.154149 -1.211852 2 6 0 1.899066 -0.367407 0.608674 3 6 0 3.000893 -0.762224 1.368419 4 6 0 0.687656 -0.136644 1.259260 5 6 0 2.891480 -0.924025 2.741407 6 6 0 0.573167 -0.307575 2.632871 7 6 0 1.675981 -0.699347 3.376449 8 8 0 -1.248129 -0.169306 -2.058750 9 14 0 -2.612395 0.653822 -1.689706 10 1 0 -0.366930 0.216104 -1.937837 11 6 0 1.970193 -1.922011 -1.821135 12 6 0 3.719985 0.122827 -1.623986 13 6 0 -2.788101 1.062725 0.115466 14 6 0 -3.306787 0.137901 1.026626 15 6 0 -2.364183 2.302221 0.599137 16 6 0 -3.398578 0.443841 2.377077 17 6 0 -2.445999 2.611122 1.950838 18 6 0 -2.965591 1.680801 2.840066 19 1 0 -3.652489 -0.826514 0.672051 20 1 0 -1.967397 3.042544 -0.088419 21 1 0 -3.809400 -0.279890 3.069936 22 1 0 -2.111281 3.576609 2.308518 23 1 0 -3.037626 1.920481 3.893743 24 1 0 3.751147 0.801847 -2.477884 25 1 0 4.239145 0.619057 -0.803975 26 6 0 3.209133 -2.013731 -2.714534 27 6 0 4.316405 -1.235654 -2.006981 28 1 0 1.592885 -0.826690 4.448333 29 1 0 3.955544 -0.945703 0.890283 30 1 0 -0.179643 0.181759 0.691151 31 1 0 3.489957 -3.051372 -2.901808 32 1 0 3.002554 -1.551297 -3.683851 33 1 0 4.617716 -1.782497 -1.110013 34 1 0 2.059826 -2.594437 -0.966208 35 1 0 1.047862 -2.165131 -2.347169 36 1 0 3.756397 -1.227259 3.317962 37 1 0 -0.378644 -0.124018 3.115488 38 1 0 5.203181 -1.121470 -2.632687 39 8 0 -3.851741 -0.344654 -2.075727 40 1 0 -3.713137 -0.951511 -2.806548 41 1 0 -2.651671 1.919399 -2.453812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833146 0.000000 3 C 2.861284 1.395391 0.000000 4 C 2.763259 1.394284 2.398819 0.000000 5 C 4.142065 2.417283 1.386811 2.770121 0.000000 6 C 4.078059 2.420529 2.774779 1.388932 2.401326 7 C 4.627238 2.796521 2.406559 2.403312 1.389675 8 O 3.283408 4.130282 5.491013 3.841552 6.383374 9 Si 4.632638 5.165146 6.547237 4.495728 7.239958 10 H 2.431698 3.458315 4.819823 3.384969 5.814848 11 C 1.870477 2.885451 3.546929 3.784346 4.760413 12 C 1.863229 2.922473 3.202327 4.192309 4.564972 13 C 5.044581 4.925248 6.197805 3.850667 6.565088 14 C 5.697254 5.246992 6.380743 4.010620 6.518181 15 C 5.263380 5.030138 6.226288 3.962012 6.528397 16 C 6.447430 5.643616 6.589781 4.275954 6.447374 17 C 6.061969 5.436233 6.433297 4.224724 6.450655 18 C 6.610187 5.730546 6.613097 4.375873 6.410939 19 H 5.924524 5.570867 6.690034 4.433689 6.864057 20 H 5.159945 5.202234 6.425150 4.355776 6.881153 21 H 7.157027 6.217078 7.036185 4.850008 6.739780 22 H 6.526576 5.876020 6.770789 4.766889 6.743198 23 H 7.415547 6.355866 7.073746 5.004996 6.676331 24 H 2.419651 3.784732 4.219390 4.922600 5.564050 25 H 2.474560 2.905969 2.856659 4.176254 4.094756 26 C 2.714277 3.933239 4.275528 5.066788 5.572760 27 C 2.743138 3.665929 3.653496 5.004396 4.967365 28 H 5.709618 3.879132 3.387109 3.386117 2.146956 29 H 3.028551 2.154723 1.083346 3.386711 2.135266 30 H 2.856601 2.151608 3.386090 1.084591 3.854621 31 H 3.701571 4.696604 4.869725 5.801985 6.060500 32 H 3.037396 4.587489 5.113519 5.638648 6.456760 33 H 3.149163 3.513890 3.130128 4.875209 4.307006 34 H 2.456371 2.732355 3.113374 3.588358 4.150703 35 H 2.469992 3.562775 4.425841 4.153413 5.552736 36 H 5.002793 3.395477 2.141906 3.852904 1.082797 37 H 4.902000 3.395779 3.857568 2.140733 3.387279 38 H 3.702239 4.689586 4.581265 6.042111 5.853532 39 O 5.843235 6.346519 7.680827 5.636624 8.307315 40 H 5.912509 6.595585 7.908501 6.046634 8.625632 41 H 5.174953 5.942854 7.331578 5.400493 8.111836 6 7 8 9 10 6 C 0.000000 7 C 1.386576 0.000000 8 O 5.034634 6.194574 0.000000 9 Si 5.454975 6.774006 1.635529 0.000000 10 H 4.695678 5.766556 0.969367 2.301147 0.000000 11 C 4.939256 5.347555 3.672333 5.258546 3.169747 12 C 5.311172 5.464272 4.995650 6.354944 4.100010 13 C 4.417371 5.802321 2.935410 1.859226 3.285558 14 C 4.222856 5.572309 3.721827 2.850757 4.175754 15 C 4.424379 5.748547 3.797154 2.831542 3.844105 16 C 4.050285 5.296865 4.967589 4.147397 5.278375 17 C 4.254330 5.475609 5.024187 4.136698 5.018011 18 C 4.064404 5.243759 5.510986 4.658140 5.632649 19 H 4.687247 5.976833 3.697316 2.975078 4.323595 20 H 5.008311 6.267477 3.836083 2.947225 3.737728 21 H 4.404394 5.509928 5.733739 4.995882 6.097082 22 H 4.732689 5.810992 5.818069 4.977910 5.689225 23 H 4.426269 5.417489 6.557567 5.741093 6.636630 24 H 6.119656 6.390079 5.109948 6.413875 4.194437 25 H 5.109790 5.077789 5.683850 6.908641 4.760666 26 C 6.201131 6.417026 4.868177 6.485083 4.285283 27 C 6.033357 6.020032 5.666023 7.188814 4.903673 28 H 2.145975 1.082616 7.130612 7.586291 6.761025 29 H 3.858017 3.382029 6.031401 7.235513 5.294510 30 H 2.139263 3.380904 2.971003 3.436510 2.635875 31 H 6.831454 6.945433 5.609502 7.241295 5.145990 32 H 6.881115 7.234186 4.755961 6.353489 4.186370 33 H 5.704643 5.473149 6.157161 7.651549 5.433820 34 H 4.515890 4.753670 4.244700 5.736226 3.838274 35 H 5.336351 5.941621 3.055826 4.666501 2.799905 36 H 3.383508 2.147148 7.421157 8.317254 6.834366 37 H 1.082846 2.149556 5.246979 5.355797 5.064772 38 H 7.058722 6.980619 6.546405 8.069950 5.770447 39 O 6.461585 7.772242 2.609565 1.637665 3.532332 40 H 6.955166 8.205829 2.692084 2.244118 3.648984 41 H 6.421319 7.718701 2.547291 1.478880 2.896116 11 12 13 14 15 11 C 0.000000 12 C 2.698518 0.000000 13 C 5.941417 6.801786 0.000000 14 C 6.340308 7.510094 1.398051 0.000000 15 C 6.518333 6.834408 1.396422 2.399069 0.000000 16 C 7.214287 8.172240 2.422928 1.387711 2.772115 17 C 7.367484 7.549195 2.425521 2.777038 1.388960 18 C 7.685637 8.188527 2.799457 2.405310 2.402003 19 H 6.247452 7.779873 2.150855 1.084126 3.384380 20 H 6.569150 6.574879 2.152861 3.387365 1.085473 21 H 7.747441 8.881821 3.402140 2.145294 3.854971 22 H 7.996704 7.835615 3.403994 3.859688 2.147093 23 H 8.514859 8.907425 3.882446 3.386798 3.384329 24 H 3.320017 1.091412 7.039551 7.908024 7.008312 25 H 3.555247 1.090041 7.101014 7.779698 6.957421 26 C 1.530211 2.452579 7.310287 7.815563 7.789076 27 C 2.451598 1.532277 7.762818 8.318803 7.996166 28 H 6.375603 6.503783 6.444894 6.053536 6.345453 29 H 3.499512 2.742042 7.078903 7.343994 7.111450 30 H 3.919085 4.535465 2.812750 3.145393 3.045823 31 H 2.180136 3.429473 8.089731 8.473476 8.671132 32 H 2.161691 2.749626 7.402676 8.052936 7.873719 33 H 2.744911 2.168029 8.027653 8.429170 8.267589 34 H 1.091371 3.251511 6.168246 6.343312 6.782287 35 H 1.089272 3.591377 5.585538 5.970713 6.346652 36 H 5.484845 5.123174 7.637438 7.549997 7.570386 37 H 5.755003 6.270750 4.026657 3.606378 4.020077 38 H 3.428074 2.183031 8.728324 9.348591 8.912426 39 O 6.037200 7.599582 2.813072 3.186602 4.046439 40 H 5.849201 7.602892 3.667562 4.005642 4.899504 41 H 6.043041 6.671903 2.711770 3.964387 3.090258 16 17 18 19 20 16 C 0.000000 17 C 2.405451 0.000000 18 C 1.389931 1.387876 0.000000 19 H 2.141351 3.861120 3.385077 0.000000 20 H 3.857488 2.138634 3.380349 4.288060 0.000000 21 H 1.082874 3.386620 2.146896 2.464401 4.940319 22 H 3.387635 1.082653 2.146271 4.943767 2.459926 23 H 2.147331 2.145202 1.082992 4.278240 4.273410 24 H 8.649704 7.828900 8.612068 8.208987 6.590297 25 H 8.275542 7.499898 8.143375 8.157587 6.701229 26 C 8.696321 8.668072 9.090125 7.743404 7.697978 27 C 9.031148 8.728810 9.221011 8.417119 7.840283 28 H 5.551491 5.862475 5.445524 6.463300 6.944688 29 H 7.630498 7.399698 7.655213 7.612096 7.207302 30 H 3.643154 3.553165 3.824456 3.616302 3.462353 31 H 9.356017 9.531400 9.850720 8.290778 8.650647 32 H 9.038247 8.874806 9.414176 7.986789 7.663611 33 H 9.020940 8.863903 9.225189 8.513869 8.227296 34 H 7.085398 7.477263 7.617100 6.200000 6.983166 35 H 6.992572 7.313858 7.603052 5.744640 6.427567 36 H 7.407531 7.421046 7.339641 7.877375 7.911793 37 H 3.160334 3.620961 3.166311 4.145111 4.776638 38 H 10.076616 9.667001 10.224118 9.456807 8.673494 39 O 4.544727 5.189021 5.390060 2.796815 4.355830 40 H 5.377353 6.077064 6.274722 3.481373 5.136956 41 H 5.106136 4.463375 5.308542 4.279333 2.706431 21 22 23 24 25 21 H 0.000000 22 H 4.282050 0.000000 23 H 2.473039 2.472613 0.000000 24 H 9.439827 8.060831 9.377442 0.000000 25 H 8.977437 7.665679 8.758634 1.753148 0.000000 26 C 9.258840 9.208135 9.908045 2.877023 3.412145 27 C 9.628982 9.115731 9.942913 2.166259 2.212046 28 H 5.602111 6.139111 5.412591 7.435234 6.056369 29 H 8.092500 7.698640 8.132663 3.800034 2.323663 30 H 4.364272 4.227541 4.631179 5.087082 4.685331 31 H 9.829723 10.121833 10.654022 3.885258 4.293511 32 H 9.676406 9.399746 10.293540 2.748097 3.812254 33 H 9.526075 9.256661 9.866808 3.049729 2.450395 34 H 7.489687 8.136570 8.365861 4.084173 3.886167 35 H 7.516126 8.038854 8.504847 4.015942 4.507487 36 H 7.628913 7.650214 7.509896 6.140776 4.542278 37 H 3.434597 4.165077 3.443231 7.014143 6.102321 38 H 10.698355 9.999440 10.943430 2.414853 2.702404 39 O 5.146245 6.134094 6.436474 7.699357 8.246728 40 H 5.915523 7.016674 7.321103 7.674491 8.349598 41 H 6.057145 5.071307 6.359278 6.499660 7.203902 26 27 28 29 30 26 C 0.000000 27 C 1.527117 0.000000 28 H 7.438278 7.018254 0.000000 29 H 3.833082 2.934013 4.272709 0.000000 30 H 5.282298 5.431706 4.274955 4.290757 0.000000 31 H 1.091161 2.186450 7.910289 4.362404 6.068646 32 H 1.093662 2.153538 8.285206 4.711437 5.680714 33 H 2.147572 1.092876 6.399873 2.267130 5.487910 34 H 2.171351 2.832251 5.714912 3.123881 3.933107 35 H 2.197492 3.415118 6.947468 4.519150 4.030639 36 H 6.108113 5.354316 2.473657 2.452052 4.937397 37 H 7.101571 7.036968 2.481360 4.940839 2.451634 38 H 2.186105 1.091292 7.953740 3.741499 6.459188 39 O 7.283532 8.216886 8.511149 8.373301 4.627853 40 H 7.003900 8.074255 8.989035 8.513241 5.099390 41 H 7.063039 7.662121 8.555516 7.940219 4.361319 31 32 33 34 35 31 H 0.000000 32 H 1.760505 0.000000 33 H 2.468282 3.047433 0.000000 34 H 2.449614 3.059813 2.687513 0.000000 35 H 2.656478 2.446289 3.797476 1.765058 0.000000 36 H 6.487213 7.049728 4.545011 4.806417 6.348975 37 H 7.729381 7.726619 6.750484 5.358111 6.003472 38 H 2.594626 2.476379 1.760189 3.850644 4.293882 39 O 7.868244 7.143067 8.644750 6.421774 5.233920 40 H 7.503537 6.799259 8.542359 6.277991 4.934675 41 H 7.913840 6.747517 8.267637 6.692226 5.511923 36 37 38 39 40 36 H 0.000000 37 H 4.284473 0.000000 38 H 6.124917 8.074231 0.000000 39 O 9.367745 6.249783 9.105232 0.000000 40 H 9.663313 6.846466 8.919633 0.959992 0.000000 41 H 9.180314 6.352897 8.424819 2.590184 3.081113 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3734686 0.1883648 0.1389253 Leave Link 202 at Thu Mar 1 21:44:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8418900144 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027438926 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8391461218 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.38% GePol: Cavity surface area = 392.563 Ang**2 GePol: Cavity volume = 493.711 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146554779 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8244906438 Hartrees. Leave Link 301 at Thu Mar 1 21:44:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87853. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 21:44:21 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:44:22 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000105 0.000063 0.000034 Rot= 1.000000 -0.000001 -0.000011 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18630129006 Leave Link 401 at Thu Mar 1 21:44:29 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1916 1693. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 8.19D-15 for 1065 998. E= -1403.72353794471 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72353794471 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.55D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72356427718 Delta-E= -0.000026332473 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72356427718 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.81D-04 DE=-2.63D-05 OVMax= 2.32D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1403.72356544296 Delta-E= -0.000001165773 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72356544296 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.438D+00 0.618D+00 Coeff: -0.566D-01 0.438D+00 0.618D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=5.31D-05 DE=-1.17D-06 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 1.00D+00 1.10D+00 8.03D-01 E= -1403.72356561886 Delta-E= -0.000000175908 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72356561886 IErMin= 4 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.832D-01 0.234D+00 0.847D+00 Coeff: 0.204D-02-0.832D-01 0.234D+00 0.847D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=1.53D-05 DE=-1.76D-07 OVMax= 3.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.10D+00 9.39D-01 9.88D-01 E= -1403.72356564807 Delta-E= -0.000000029204 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72356564807 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.533D-01 0.802D-01 0.364D+00 0.606D+00 Coeff: 0.295D-02-0.533D-01 0.802D-01 0.364D+00 0.606D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=3.25D-06 DE=-2.92D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.10D+00 9.53D-01 1.02D+00 9.27D-01 E= -1403.72356564972 Delta-E= -0.000000001653 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72356564972 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-03-0.986D-02-0.156D-02 0.196D-01 0.245D+00 0.746D+00 Coeff: 0.961D-03-0.986D-02-0.156D-02 0.196D-01 0.245D+00 0.746D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.38D-06 DE=-1.65D-09 OVMax= 5.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.10D+00 9.60D-01 1.03D+00 1.01D+00 CP: 1.00D+00 E= -1403.72356565002 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72356565002 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.376D-02-0.108D-01-0.423D-01 0.237D-02 0.280D+00 Coeff-Com: 0.767D+00 Coeff: -0.532D-04 0.376D-02-0.108D-01-0.423D-01 0.237D-02 0.280D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.01D-06 DE=-2.95D-10 OVMax= 2.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 1.00D+00 1.10D+00 9.61D-01 1.03D+00 1.05D+00 CP: 1.10D+00 8.89D-01 E= -1403.72356565010 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72356565010 IErMin= 8 ErrMin= 4.92D-08 ErrMax= 4.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-04 0.260D-02-0.509D-02-0.221D-01-0.183D-01 0.751D-01 Coeff-Com: 0.355D+00 0.613D+00 Coeff: -0.997D-04 0.260D-02-0.509D-02-0.221D-01-0.183D-01 0.751D-01 Coeff: 0.355D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=2.03D-07 DE=-8.87D-11 OVMax= 4.05D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72356565 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398790392345D+03 PE=-6.846639691839D+03 EE= 2.271301243200D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Thu Mar 1 21:57:37 2018, MaxMem= 3087007744 cpu: 9376.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:57:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57397233D+02 Leave Link 801 at Thu Mar 1 21:57:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:57:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:57:38 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:57:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:57:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40768 LenP2D= 87853. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Thu Mar 1 21:57:58 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:57:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:01:47 2018, MaxMem= 3087007744 cpu: 2745.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.30938187D+00-3.29923123D-01 2.65175518D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000279618 -0.000277728 0.000121476 2 6 -0.000043050 -0.000037897 0.000054752 3 6 0.000003802 0.000044442 0.000027349 4 6 -0.000034650 -0.000084932 0.000090438 5 6 0.000063491 0.000077428 0.000033488 6 6 0.000025664 -0.000053623 0.000097517 7 6 0.000070493 0.000028922 0.000070191 8 8 -0.000147764 -0.000091747 -0.000131866 9 14 -0.000069766 0.000104394 -0.000151937 10 1 -0.000015299 -0.000019304 -0.000002365 11 6 0.000095819 -0.000127288 0.000118989 12 6 -0.000155902 0.000101226 -0.000013356 13 6 0.000031316 0.000005622 -0.000048424 14 6 0.000085052 -0.000021619 -0.000044859 15 6 0.000038573 -0.000000561 -0.000038147 16 6 0.000143651 -0.000055483 -0.000035390 17 6 0.000096670 -0.000033033 -0.000028689 18 6 0.000150077 -0.000059998 -0.000025520 19 1 0.000006815 -0.000001386 -0.000004193 20 1 -0.000000105 0.000001647 -0.000003176 21 1 0.000015455 -0.000006370 -0.000002924 22 1 0.000008427 -0.000003124 -0.000001902 23 1 0.000016320 -0.000007318 -0.000002250 24 1 -0.000021881 0.000005339 0.000001522 25 1 -0.000016707 0.000013008 -0.000002275 26 6 0.000054718 0.000022378 0.000039417 27 6 -0.000006494 0.000172372 -0.000029447 28 1 0.000009456 0.000004687 0.000005152 29 1 -0.000000214 0.000006615 -0.000000580 30 1 -0.000005187 -0.000012383 0.000009639 31 1 0.000013424 0.000010782 0.000003078 32 1 -0.000003994 -0.000005314 0.000009335 33 1 0.000008081 0.000023914 -0.000008997 34 1 0.000020838 0.000003908 0.000002420 35 1 0.000020747 -0.000021527 0.000021553 36 1 0.000007489 0.000012138 0.000000256 37 1 0.000002836 -0.000007717 0.000010443 38 1 -0.000011440 0.000021715 -0.000004099 39 8 -0.000169290 0.000247159 -0.000129158 40 1 -0.000014767 0.000016160 -0.000007041 41 1 0.000006914 0.000004490 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279618 RMS 0.000070990 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:01:47 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 300 Point Number: 127 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.924143 -0.154149 -1.211852 2 6 1.899066 -0.367407 0.608674 3 6 3.000893 -0.762224 1.368419 4 6 0.687656 -0.136644 1.259260 5 6 2.891480 -0.924025 2.741407 6 6 0.573167 -0.307575 2.632871 7 6 1.675981 -0.699347 3.376449 8 8 -1.248129 -0.169306 -2.058750 9 14 -2.612395 0.653822 -1.689706 10 1 -0.366930 0.216104 -1.937837 11 6 1.970193 -1.922011 -1.821135 12 6 3.719985 0.122827 -1.623986 13 6 -2.788101 1.062725 0.115466 14 6 -3.306787 0.137901 1.026626 15 6 -2.364183 2.302221 0.599137 16 6 -3.398578 0.443841 2.377077 17 6 -2.445999 2.611122 1.950838 18 6 -2.965591 1.680801 2.840066 19 1 -3.652489 -0.826514 0.672051 20 1 -1.967397 3.042544 -0.088419 21 1 -3.809400 -0.279890 3.069936 22 1 -2.111281 3.576609 2.308518 23 1 -3.037626 1.920481 3.893743 24 1 3.751147 0.801847 -2.477884 25 1 4.239145 0.619057 -0.803975 26 6 3.209133 -2.013731 -2.714534 27 6 4.316405 -1.235654 -2.006981 28 1 1.592885 -0.826690 4.448333 29 1 3.955544 -0.945703 0.890283 30 1 -0.179643 0.181759 0.691151 31 1 3.489957 -3.051372 -2.901808 32 1 3.002554 -1.551297 -3.683851 33 1 4.617716 -1.782497 -1.110013 34 1 2.059826 -2.594437 -0.966208 35 1 1.047862 -2.165131 -2.347169 36 1 3.756397 -1.227259 3.317962 37 1 -0.378644 -0.124018 3.115488 38 1 5.203181 -1.121470 -2.632687 39 8 -3.851741 -0.344654 -2.075727 40 1 -3.713137 -0.951511 -2.806548 41 1 -2.651671 1.919399 -2.453812 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.76488 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. Point Number128 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:01:47 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.921438 -0.156753 -1.210693 2 6 0 1.897986 -0.368335 0.610013 3 6 0 3.001003 -0.761163 1.369075 4 6 0 0.686829 -0.138702 1.261448 5 6 0 2.893017 -0.922145 2.742257 6 6 0 0.573777 -0.308860 2.635287 7 6 0 1.677749 -0.698641 3.378176 8 8 0 -1.250919 -0.171098 -2.061210 9 14 0 -2.613124 0.654960 -1.691278 10 1 0 -0.368783 0.211664 -1.938352 11 6 0 1.972620 -1.925021 -1.818249 12 6 0 3.716196 0.125372 -1.624277 13 6 0 -2.787325 1.062874 0.114272 14 6 0 -3.304711 0.137366 1.025493 15 6 0 -2.363227 2.302200 0.598180 16 6 0 -3.395062 0.442490 2.376216 17 6 0 -2.443626 2.610312 1.950155 18 6 0 -2.961919 1.679327 2.839427 19 1 0 -3.650502 -0.826977 0.670794 20 1 0 -1.967417 3.043006 -0.089410 21 1 0 -3.804856 -0.281773 3.069129 22 1 0 -2.108789 3.575691 2.308015 23 1 0 -3.032828 1.918372 3.893326 24 1 0 3.744718 0.804524 -2.478158 25 1 0 4.234564 0.623051 -0.804641 26 6 0 3.210453 -2.013161 -2.713512 27 6 0 4.316271 -1.231378 -2.007761 28 1 0 1.595732 -0.825368 4.450216 29 1 0 3.955453 -0.943757 0.890182 30 1 0 -0.181387 0.178200 0.693877 31 1 0 3.494260 -3.049979 -2.900853 32 1 0 3.000972 -1.551690 -3.682670 33 1 0 4.620590 -1.777013 -1.111075 34 1 0 2.066200 -2.596234 -0.962777 35 1 0 1.050315 -2.172037 -2.342522 36 1 0 3.758834 -1.223808 3.318285 37 1 0 -0.377857 -0.126254 3.118606 38 1 0 5.201797 -1.114601 -2.634751 39 8 0 -3.854921 -0.340178 -2.078097 40 1 0 -3.717511 -0.947162 -2.809041 41 1 0 -2.649721 1.921359 -2.454166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833108 0.000000 3 C 2.861114 1.395398 0.000000 4 C 2.763344 1.394275 2.398843 0.000000 5 C 4.141932 2.417282 1.386796 2.770170 0.000000 6 C 4.078099 2.420497 2.774761 1.388945 2.401339 7 C 4.627174 2.796486 2.406532 2.403329 1.389684 8 O 3.284422 4.133997 5.494895 3.846553 6.388236 9 Si 4.631640 5.166545 6.549014 4.498686 7.243001 10 H 2.431117 3.459596 4.820884 3.387594 5.816610 11 C 1.870432 2.885359 3.545584 3.785331 4.759317 12 C 1.863278 2.922617 3.202750 4.192161 4.565253 13 C 5.041376 4.924050 6.197289 3.850915 6.566040 14 C 5.692071 5.243703 6.378671 4.008027 6.517796 15 C 5.260876 5.028900 6.225226 3.962419 6.528519 16 C 6.441287 5.638552 6.585800 4.271103 6.444854 17 C 6.058167 5.433039 6.430279 4.222693 6.448676 18 C 6.604683 5.725547 6.608658 4.371339 6.407602 19 H 5.919097 5.567744 6.688382 4.431144 6.864230 20 H 5.159353 5.202671 6.425269 4.358108 6.882193 21 H 7.150031 6.211051 7.031338 4.843904 6.736350 22 H 6.523433 5.873058 6.767562 4.765238 6.740709 23 H 7.409582 6.349969 7.068160 4.999418 6.671517 24 H 2.419684 3.784550 4.219679 4.921892 5.564127 25 H 2.474575 2.905802 2.857054 4.175573 4.094858 26 C 2.714088 3.933680 4.275381 5.067799 5.572836 27 C 2.743239 3.666836 3.654320 5.005449 4.968294 28 H 5.709555 3.879098 3.387085 3.386127 2.146960 29 H 3.028245 2.154710 1.083353 3.386718 2.135280 30 H 2.856826 2.151634 3.386134 1.084603 3.854683 31 H 3.701509 4.697391 4.869729 5.803616 6.060846 32 H 3.036760 4.587377 5.113224 5.638803 6.456598 33 H 3.149697 3.515549 3.131478 4.877234 4.308535 34 H 2.456316 2.732306 3.111089 3.590168 4.148912 35 H 2.470073 3.562211 4.423992 4.153935 5.550924 36 H 5.002627 3.395486 2.141907 3.852953 1.082797 37 H 4.902093 3.395748 3.857547 2.140735 3.387285 38 H 3.702184 4.690477 4.582470 6.042987 5.854889 39 O 5.844001 6.350013 7.685305 5.640979 8.313191 40 H 5.914153 6.599907 7.913891 6.051503 8.632300 41 H 5.173032 5.942519 7.331015 5.402055 8.112352 6 7 8 9 10 6 C 0.000000 7 C 1.386567 0.000000 8 O 5.040395 6.200186 0.000000 9 Si 5.459346 6.778140 1.635489 0.000000 10 H 4.698674 5.769091 0.969414 2.301004 0.000000 11 C 4.939911 5.347315 3.677836 5.263218 3.172068 12 C 5.311049 5.464321 4.995101 6.351791 4.097944 13 C 4.419749 5.804558 2.935294 1.859234 3.284382 14 C 4.222941 5.573054 3.720342 2.850797 4.172477 15 C 4.426447 5.750036 3.798260 2.831512 3.844754 16 C 4.047632 5.295235 4.966345 4.147418 5.275143 17 C 4.253903 5.474865 5.024921 4.136685 5.017865 18 C 4.061490 5.241326 5.510702 4.658140 5.630769 19 H 4.687453 5.978014 3.694865 2.975177 4.319270 20 H 5.011651 6.269874 3.838206 2.947148 3.740416 21 H 4.400157 5.507109 5.731947 4.995915 6.093024 22 H 4.732125 5.809736 5.819320 4.977887 5.689985 23 H 4.421632 5.413288 6.557254 5.741094 6.634641 24 H 6.118971 6.389719 5.107060 6.408096 4.190915 25 H 5.109101 5.077413 5.683322 6.904923 4.758712 26 C 6.202125 6.417617 4.870578 6.486746 4.285049 27 C 6.034501 6.021123 5.667508 7.188529 4.902746 28 H 2.145959 1.082616 7.136537 7.591033 6.763768 29 H 3.858007 3.382030 6.034403 7.236438 5.294773 30 H 2.139293 3.380932 2.975972 3.439419 2.639103 31 H 6.833140 6.946560 5.613348 7.244983 5.146632 32 H 6.881314 7.234234 4.755391 6.352403 4.184174 33 H 5.706785 5.475086 6.160871 7.653610 5.434433 34 H 4.517242 4.753485 4.253365 5.744305 3.842548 35 H 5.336394 5.940619 3.062445 4.672988 2.803430 36 H 3.383519 2.147161 7.425953 8.320297 6.835937 37 H 1.082844 2.149540 5.253069 5.361128 5.068243 38 H 7.059822 6.981921 6.546502 8.068115 5.768476 39 O 6.467638 7.778807 2.609540 1.637678 3.532310 40 H 6.961558 8.212931 2.691766 2.244072 3.648966 41 H 6.423967 7.720596 2.547437 1.478885 2.896860 11 12 13 14 15 11 C 0.000000 12 C 2.698480 0.000000 13 C 5.942998 6.796857 0.000000 14 C 6.339600 7.504303 1.398062 0.000000 15 C 6.519822 6.829149 1.396408 2.399061 0.000000 16 C 7.211840 8.165445 2.422934 1.387701 2.772114 17 C 7.367043 7.542871 2.425522 2.777036 1.388969 18 C 7.683419 8.181482 2.799458 2.405308 2.401998 19 H 6.246642 7.774482 2.150890 1.084132 3.384391 20 H 6.572219 6.570530 2.152826 3.387346 1.085468 21 H 7.743768 8.874686 3.402150 2.145290 3.854971 22 H 7.996360 7.829309 3.403993 3.859685 2.147104 23 H 8.511655 8.899895 3.882448 3.386793 3.384329 24 H 3.320576 1.091409 7.032427 7.900324 7.000991 25 H 3.554780 1.090043 7.095405 7.773412 6.951135 26 C 1.530195 2.452658 7.309699 7.813596 7.788167 27 C 2.451480 1.532293 7.760651 8.315856 7.993297 28 H 6.375338 6.503826 6.448028 6.055570 6.347694 29 H 3.497156 2.742770 7.077688 7.341466 7.109657 30 H 3.920977 4.535172 2.812384 3.141145 3.046466 31 H 2.180127 3.429542 8.091035 8.473569 8.671747 32 H 2.161701 2.749739 7.399804 8.048686 7.871008 33 H 2.744767 2.168035 8.027680 8.428533 8.266512 34 H 1.091383 3.250725 6.172990 6.346059 6.786093 35 H 1.089278 3.591781 5.588199 5.970186 6.349707 36 H 5.483269 5.123576 7.638509 7.550057 7.570425 37 H 5.756113 6.270529 4.030581 3.607920 4.023882 38 H 3.427979 2.183026 8.724941 9.344811 8.908196 39 O 6.044789 7.598980 2.813325 3.187954 4.045957 40 H 5.857940 7.603552 3.667594 4.006277 4.899141 41 H 6.046905 6.666272 2.711605 3.964804 3.089325 16 17 18 19 20 16 C 0.000000 17 C 2.405454 0.000000 18 C 1.389944 1.387864 0.000000 19 H 2.141322 3.861123 3.385067 0.000000 20 H 3.857482 2.138650 3.380347 4.288060 0.000000 21 H 1.082874 3.386621 2.146909 2.464363 4.940315 22 H 3.387639 1.082653 2.146259 4.943770 2.459956 23 H 2.147340 2.145193 1.082993 4.278222 4.273417 24 H 8.641323 7.820896 8.603544 8.201645 6.583722 25 H 8.268109 7.492417 8.135374 8.151917 6.695693 26 C 8.693007 8.665731 9.086681 7.741658 7.698121 27 C 9.026945 8.724671 9.216262 8.414730 7.838059 28 H 5.551303 5.862645 5.444292 6.465834 6.947557 29 H 7.626273 7.396158 7.650501 7.610015 7.206544 30 H 3.637007 3.551214 3.819440 3.611880 3.465625 31 H 9.354547 9.530459 9.848827 8.291322 8.652086 32 H 9.033055 8.870998 9.409213 7.982479 7.662091 33 H 9.018761 8.861314 9.222103 8.514023 8.226677 34 H 7.085767 7.478757 7.617030 6.203185 6.988123 35 H 6.990251 7.314749 7.601553 5.743426 6.432720 36 H 7.405556 7.419081 7.336621 7.878131 7.912524 37 H 3.158818 3.622357 3.164717 4.146444 4.781451 38 H 10.071757 9.661720 10.218557 9.453706 8.669607 39 O 4.545871 5.188830 5.390538 2.799136 4.354708 40 H 5.377917 6.076869 6.274914 3.482554 5.136211 41 H 5.106385 4.462641 5.308311 4.280221 2.704755 21 22 23 24 25 21 H 0.000000 22 H 4.282052 0.000000 23 H 2.473048 2.472603 0.000000 24 H 9.431251 8.052972 9.368650 0.000000 25 H 8.969786 7.657991 8.750070 1.753152 0.000000 26 C 9.254793 9.205723 9.903829 2.877530 3.412068 27 C 9.624410 9.111270 9.937455 2.166298 2.212031 28 H 5.600825 6.138552 5.409418 7.434854 6.055978 29 H 8.087548 7.694849 8.126914 3.800870 2.324911 30 H 4.356940 4.226495 4.625515 5.086097 4.684449 31 H 9.827550 10.120571 10.651210 3.885691 4.293402 32 H 9.670510 9.396169 10.288041 2.748773 3.812387 33 H 9.523549 9.253441 9.862795 3.049656 2.450148 34 H 7.488811 8.137645 8.364418 4.083988 3.884663 35 H 7.512107 8.040137 8.502312 4.017228 4.507442 36 H 7.626199 7.647538 7.505375 6.141098 4.542656 37 H 3.430882 4.166243 3.439413 7.013255 6.101454 38 H 10.693346 9.993720 10.937265 2.414673 2.702643 39 O 5.147801 6.133595 6.436986 7.695771 8.245560 40 H 5.916354 7.016298 7.321325 7.672206 8.349771 41 H 6.057632 5.070284 6.359043 6.491282 7.197215 26 27 28 29 30 26 C 0.000000 27 C 1.527122 0.000000 28 H 7.438897 7.019377 0.000000 29 H 3.832136 2.934449 4.272721 0.000000 30 H 5.283648 5.432742 4.274972 4.290778 0.000000 31 H 1.091162 2.186464 7.911481 4.361286 6.070717 32 H 1.093665 2.153585 8.285293 4.710795 5.681029 33 H 2.147570 1.092874 6.401824 2.267543 5.489963 34 H 2.171259 2.831544 5.714701 3.119842 3.936195 35 H 2.197515 3.415168 6.946387 4.516511 4.032421 36 H 6.107895 5.355143 2.473668 2.452096 4.937458 37 H 7.102815 7.038166 2.481331 4.940826 2.451653 38 H 2.186107 1.091288 7.955132 3.742688 6.459858 39 O 7.288492 8.219949 8.518445 8.377167 4.631134 40 H 7.010147 8.078643 8.996788 8.518136 5.103042 41 H 7.063238 7.659247 8.557971 7.938632 4.363650 31 32 33 34 35 31 H 0.000000 32 H 1.760523 0.000000 33 H 2.468272 3.047463 0.000000 34 H 2.449771 3.059851 2.686638 0.000000 35 H 2.656197 2.446608 3.797285 1.765124 0.000000 36 H 6.487108 7.049484 4.546195 4.803754 6.346649 37 H 7.731452 7.726947 6.752753 5.360214 6.004067 38 H 2.594644 2.476451 1.760165 3.850026 4.293992 39 O 7.875938 7.144626 8.650659 6.433770 5.242801 40 H 7.512650 6.801963 8.549600 6.291219 4.944706 41 H 7.915948 6.745489 8.266757 6.698715 5.518932 36 37 38 39 40 36 H 0.000000 37 H 4.284473 0.000000 38 H 6.126394 8.075301 0.000000 39 O 9.373953 6.256313 9.106795 0.000000 40 H 9.670387 6.853041 8.922582 0.959994 0.000000 41 H 9.180568 6.356875 8.419976 2.590074 3.081318 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3731734 0.1884708 0.1389364 Leave Link 202 at Thu Mar 1 22:01:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8266940650 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027439489 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8239501161 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.96D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 392.576 Ang**2 GePol: Cavity volume = 493.745 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146604590 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8092896571 Hartrees. Leave Link 301 at Thu Mar 1 22:01:48 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40774 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 22:01:51 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:01:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000105 0.000064 0.000034 Rot= 1.000000 0.000000 -0.000012 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18632625348 Leave Link 401 at Thu Mar 1 22:01:58 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3238. Iteration 1 A*A^-1 deviation from orthogonality is 7.10D-15 for 3238 2992. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3238. Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 3427 3144. E= -1403.72356233492 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72356233492 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=7.33D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72358869418 Delta-E= -0.000026359262 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72358869418 IErMin= 2 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.79D-04 DE=-2.64D-05 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.09D+00 E= -1403.72358985397 Delta-E= -0.000001159788 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72358985397 IErMin= 3 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.443D+00 0.614D+00 Coeff: -0.571D-01 0.443D+00 0.614D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.35D-05 DE=-1.16D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.10D+00 7.98D-01 E= -1403.72359003469 Delta-E= -0.000000180719 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72359003469 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.824D-01 0.229D+00 0.851D+00 Coeff: 0.198D-02-0.824D-01 0.229D+00 0.851D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.55D-05 DE=-1.81D-07 OVMax= 3.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 9.34D-01 9.92D-01 E= -1403.72359006339 Delta-E= -0.000000028709 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72359006339 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.533D-01 0.789D-01 0.368D+00 0.603D+00 Coeff: 0.295D-02-0.533D-01 0.789D-01 0.368D+00 0.603D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=3.28D-06 DE=-2.87D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.10D+00 9.48D-01 1.02D+00 9.25D-01 E= -1403.72359006524 Delta-E= -0.000000001847 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72359006524 IErMin= 6 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-03-0.994D-02-0.142D-02 0.204D-01 0.242D+00 0.748D+00 Coeff: 0.963D-03-0.994D-02-0.142D-02 0.204D-01 0.242D+00 0.748D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=2.40D-06 DE=-1.85D-09 OVMax= 5.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.10D+00 9.55D-01 1.03D+00 1.01D+00 CP: 1.01D+00 E= -1403.72359006552 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72359006552 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.372D-02-0.106D-01-0.424D-01 0.171D-02 0.280D+00 Coeff-Com: 0.767D+00 Coeff: -0.512D-04 0.372D-02-0.106D-01-0.424D-01 0.171D-02 0.280D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.02D-06 DE=-2.75D-10 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.10D+00 9.55D-01 1.04D+00 1.05D+00 CP: 1.10D+00 8.89D-01 E= -1403.72359006549 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72359006552 IErMin= 8 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.261D-02-0.499D-02-0.224D-01-0.187D-01 0.749D-01 Coeff-Com: 0.357D+00 0.612D+00 Coeff: -0.100D-03 0.261D-02-0.499D-02-0.224D-01-0.187D-01 0.749D-01 Coeff: 0.357D+00 0.612D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=2.08D-07 DE= 2.68D-11 OVMax= 4.11D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72359007 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398790361636D+03 PE=-6.846608560846D+03 EE= 2.271285319488D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Thu Mar 1 22:15:06 2018, MaxMem= 3087007744 cpu: 9378.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:15:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57504395D+02 Leave Link 801 at Thu Mar 1 22:15:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:15:06 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:15:07 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:15:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:15:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40774 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Thu Mar 1 22:15:27 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:15:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:19:16 2018, MaxMem= 3087007744 cpu: 2742.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.31385586D+00-3.30208140D-01 2.67627138D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000280762 -0.000280780 0.000122944 2 6 -0.000043319 -0.000037694 0.000055074 3 6 0.000003469 0.000042674 0.000027318 4 6 -0.000034138 -0.000082832 0.000091650 5 6 0.000063337 0.000076116 0.000033178 6 6 0.000026450 -0.000051192 0.000098372 7 6 0.000071237 0.000029443 0.000070775 8 8 -0.000139383 -0.000087717 -0.000131084 9 14 -0.000069214 0.000103774 -0.000152190 10 1 -0.000022763 -0.000021669 -0.000003886 11 6 0.000097098 -0.000128251 0.000120751 12 6 -0.000157574 0.000101133 -0.000013670 13 6 0.000031847 0.000005695 -0.000048747 14 6 0.000084634 -0.000021430 -0.000045424 15 6 0.000039430 -0.000000803 -0.000038156 16 6 0.000142765 -0.000055205 -0.000036101 17 6 0.000097099 -0.000033219 -0.000028791 18 6 0.000149513 -0.000060150 -0.000025945 19 1 0.000006759 -0.000001341 -0.000004266 20 1 0.000000048 0.000001645 -0.000003191 21 1 0.000015268 -0.000006407 -0.000002919 22 1 0.000008492 -0.000003172 -0.000001901 23 1 0.000016235 -0.000007333 -0.000002227 24 1 -0.000021988 0.000005384 0.000001562 25 1 -0.000016805 0.000012920 -0.000002231 26 6 0.000053337 0.000022990 0.000038506 27 6 -0.000007735 0.000173472 -0.000031985 28 1 0.000009558 0.000004734 0.000005231 29 1 -0.000000196 0.000006294 -0.000000647 30 1 -0.000005351 -0.000011959 0.000009509 31 1 0.000013303 0.000011038 0.000002908 32 1 -0.000004344 -0.000005336 0.000009517 33 1 0.000008111 0.000024159 -0.000009428 34 1 0.000021101 0.000004264 0.000002253 35 1 0.000021254 -0.000021474 0.000022123 36 1 0.000007642 0.000011841 0.000000304 37 1 0.000002839 -0.000007356 0.000010576 38 1 -0.000011918 0.000021881 -0.000004349 39 8 -0.000167512 0.000245780 -0.000127259 40 1 -0.000014608 0.000015446 -0.000007571 41 1 0.000006785 0.000004637 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280780 RMS 0.000070945 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:19:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 300 Point Number: 128 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.921438 -0.156753 -1.210693 2 6 1.897986 -0.368335 0.610013 3 6 3.001003 -0.761163 1.369075 4 6 0.686829 -0.138702 1.261448 5 6 2.893017 -0.922145 2.742257 6 6 0.573777 -0.308860 2.635287 7 6 1.677749 -0.698641 3.378176 8 8 -1.250919 -0.171098 -2.061210 9 14 -2.613124 0.654960 -1.691278 10 1 -0.368783 0.211664 -1.938352 11 6 1.972620 -1.925021 -1.818249 12 6 3.716196 0.125372 -1.624277 13 6 -2.787325 1.062874 0.114272 14 6 -3.304711 0.137366 1.025493 15 6 -2.363227 2.302200 0.598180 16 6 -3.395062 0.442490 2.376216 17 6 -2.443626 2.610312 1.950155 18 6 -2.961919 1.679327 2.839427 19 1 -3.650502 -0.826977 0.670794 20 1 -1.967417 3.043006 -0.089410 21 1 -3.804856 -0.281773 3.069129 22 1 -2.108789 3.575691 2.308015 23 1 -3.032828 1.918372 3.893326 24 1 3.744718 0.804524 -2.478158 25 1 4.234564 0.623051 -0.804641 26 6 3.210453 -2.013161 -2.713512 27 6 4.316271 -1.231378 -2.007761 28 1 1.595732 -0.825368 4.450216 29 1 3.955453 -0.943757 0.890182 30 1 -0.181387 0.178200 0.693877 31 1 3.494260 -3.049979 -2.900853 32 1 3.000972 -1.551690 -3.682670 33 1 4.620590 -1.777013 -1.111075 34 1 2.066200 -2.596234 -0.962777 35 1 1.050315 -2.172037 -2.342522 36 1 3.758834 -1.223808 3.318285 37 1 -0.377857 -0.126254 3.118606 38 1 5.201797 -1.114601 -2.634751 39 8 -3.854921 -0.340178 -2.078097 40 1 -3.717511 -0.947162 -2.809041 41 1 -2.649721 1.921359 -2.454166 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.88133 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. Point Number129 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:19:16 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.918723 -0.159377 -1.209523 2 6 0 1.896902 -0.369260 0.611362 3 6 0 3.001099 -0.760144 1.369725 4 6 0 0.686015 -0.140707 1.263660 5 6 0 2.894548 -0.920299 2.743100 6 6 0 0.574412 -0.310086 2.637727 7 6 0 1.679531 -0.697922 3.379910 8 8 0 -1.253687 -0.172865 -2.063666 9 14 0 -2.613846 0.656091 -1.692853 10 1 0 -0.370669 0.207318 -1.938991 11 6 0 1.975072 -1.928042 -1.815322 12 6 0 3.712375 0.127914 -1.624574 13 6 0 -2.786543 1.063023 0.113070 14 6 0 -3.302647 0.136837 1.024345 15 6 0 -2.362251 2.302172 0.597222 16 6 0 -3.391569 0.441144 2.375337 17 6 0 -2.441243 2.609494 1.949469 18 6 0 -2.958259 1.677851 2.838777 19 1 0 -3.648535 -0.827429 0.669515 20 1 0 -1.967399 3.043458 -0.090395 21 1 0 -3.800351 -0.283647 3.068298 22 1 0 -2.106277 3.574761 2.307514 23 1 0 -3.028050 1.916263 3.892896 24 1 0 3.738244 0.807219 -2.478413 25 1 0 4.229955 0.627015 -0.805301 26 6 0 3.211739 -2.012575 -2.712511 27 6 0 4.316107 -1.227078 -2.008601 28 1 0 1.598600 -0.824028 4.452107 29 1 0 3.955331 -0.941895 0.890059 30 1 0 -0.183105 0.174726 0.696631 31 1 0 3.498540 -3.048553 -2.899947 32 1 0 2.999306 -1.552069 -3.681488 33 1 0 4.623487 -1.771500 -1.112224 34 1 0 2.072670 -2.598001 -0.959301 35 1 0 1.052790 -2.178998 -2.337772 36 1 0 3.761258 -1.220426 3.318590 37 1 0 -0.377032 -0.128395 3.121760 38 1 0 5.200339 -1.107685 -2.636915 39 8 0 -3.858067 -0.335738 -2.080440 40 1 0 -3.721866 -0.942833 -2.811521 41 1 0 -2.647788 1.923293 -2.454542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833071 0.000000 3 C 2.860940 1.395405 0.000000 4 C 2.763431 1.394265 2.398868 0.000000 5 C 4.141796 2.417282 1.386782 2.770221 0.000000 6 C 4.078140 2.420463 2.774743 1.388959 2.401353 7 C 4.627110 2.796449 2.406504 2.403347 1.389693 8 O 3.285411 4.137699 5.498752 3.851568 6.393083 9 Si 4.630635 5.167939 6.550780 4.501659 7.246040 10 H 2.430619 3.461014 4.822075 3.390379 5.818517 11 C 1.870386 2.885257 3.544184 3.786340 4.758172 12 C 1.863327 2.922761 3.203183 4.192004 4.565541 13 C 5.038159 4.922843 6.196767 3.851166 6.566995 14 C 5.686881 5.240420 6.376604 4.005462 6.517429 15 C 5.258355 5.027637 6.224152 3.962793 6.528634 16 C 6.435142 5.633497 6.581836 4.266271 6.442364 17 C 6.054353 5.429826 6.427258 4.220626 6.446701 18 C 6.599174 5.720545 6.604232 4.366793 6.404287 19 H 5.913666 5.564635 6.686737 4.428648 6.864424 20 H 5.158736 5.203070 6.425365 4.360387 6.883211 21 H 7.143039 6.205042 7.026516 4.837833 6.732960 22 H 6.520274 5.870066 6.764329 4.763531 6.738216 23 H 7.403616 6.344071 7.062591 4.993825 6.666730 24 H 2.419719 3.784356 4.219972 4.921155 5.564201 25 H 2.474590 2.905621 2.857452 4.174865 4.094953 26 C 2.713891 3.934134 4.275231 5.068837 5.572914 27 C 2.743348 3.667779 3.655182 5.006541 4.969266 28 H 5.709492 3.879062 3.387059 3.386139 2.146965 29 H 3.027929 2.154695 1.083361 3.386725 2.135295 30 H 2.857050 2.151656 3.386177 1.084615 3.854747 31 H 3.701444 4.698206 4.869739 5.805298 6.061209 32 H 3.036093 4.587253 5.112915 5.638949 6.456427 33 H 3.150263 3.517285 3.132899 4.879344 4.310139 34 H 2.456257 2.732245 3.108708 3.592028 4.147040 35 H 2.470153 3.561610 4.422057 4.154452 5.549023 36 H 5.002456 3.395495 2.141909 3.853005 1.082797 37 H 4.902190 3.395716 3.857526 2.140738 3.387290 38 H 3.702126 4.691404 4.583733 6.043894 5.856309 39 O 5.844733 6.353470 7.689728 5.645327 8.319018 40 H 5.915780 6.604216 7.919246 6.056396 8.638939 41 H 5.171133 5.942203 7.330469 5.403643 8.112891 6 7 8 9 10 6 C 0.000000 7 C 1.386557 0.000000 8 O 5.046174 6.205801 0.000000 9 Si 5.463736 6.782283 1.635452 0.000000 10 H 4.701833 5.771784 0.969434 2.300831 0.000000 11 C 4.940575 5.347054 3.683369 5.267914 3.174517 12 C 5.310920 5.464368 4.994501 6.348599 4.095902 13 C 4.422142 5.806805 2.935174 1.859241 3.283235 14 C 4.223071 5.573832 3.718866 2.850830 4.169271 15 C 4.428492 5.751515 3.799348 2.831488 3.845411 16 C 4.045021 5.293646 4.965108 4.147436 5.271995 17 C 4.253448 5.474115 5.025640 4.136675 5.017753 18 C 4.058580 5.238914 5.510414 4.658141 5.628956 19 H 4.687727 5.979239 3.692428 2.975263 4.315020 20 H 5.014949 6.272244 3.840302 2.947081 3.743066 21 H 4.395979 5.504346 5.730167 4.995943 6.089063 22 H 4.731508 5.808459 5.820551 4.977870 5.690765 23 H 4.416991 5.409106 6.556938 5.741096 6.632727 24 H 6.118259 6.389342 5.104111 6.402264 4.187365 25 H 5.108385 5.077018 5.682747 6.901174 4.756799 26 C 6.203146 6.418222 4.872942 6.488368 4.284846 27 C 6.035687 6.022258 5.668950 7.188203 4.901858 28 H 2.145943 1.082617 7.142468 7.595787 6.766670 29 H 3.857997 3.382033 6.037364 7.237339 5.295139 30 H 2.139330 3.380964 2.980973 3.442360 2.642488 31 H 6.834878 6.947724 5.617170 7.248636 5.147320 32 H 6.881506 7.234275 4.754735 6.351229 4.181922 33 H 5.709018 5.477109 6.164580 7.655672 5.435151 34 H 4.518622 4.753274 4.262107 5.752447 3.847013 35 H 5.336411 5.939553 3.069127 4.679516 2.807093 36 H 3.383531 2.147175 7.430729 8.323330 6.837648 37 H 1.082841 2.149524 5.259196 5.366493 5.071877 38 H 7.060965 6.983279 6.546522 8.066204 5.766495 39 O 6.473687 7.785344 2.609522 1.637691 3.532259 40 H 6.967976 8.220030 2.691477 2.244034 3.648928 41 H 6.426645 7.722518 2.547583 1.478893 2.897522 11 12 13 14 15 11 C 0.000000 12 C 2.698437 0.000000 13 C 5.944590 6.791890 0.000000 14 C 6.338908 7.498492 1.398072 0.000000 15 C 6.521308 6.823845 1.396394 2.399053 0.000000 16 C 7.209404 8.158641 2.422941 1.387692 2.772114 17 C 7.366595 7.536513 2.425523 2.777032 1.388978 18 C 7.681202 8.174421 2.799460 2.405305 2.401993 19 H 6.245856 7.769074 2.150924 1.084137 3.384399 20 H 6.575277 6.566120 2.152792 3.387326 1.085463 21 H 7.740109 8.867551 3.402160 2.145287 3.854972 22 H 7.996001 7.822965 3.403993 3.859681 2.147115 23 H 8.508447 8.892356 3.882450 3.386789 3.384329 24 H 3.321162 1.091405 7.025244 7.892583 6.993601 25 H 3.554287 1.090044 7.089763 7.767108 6.944811 26 C 1.530176 2.452741 7.309077 7.811613 7.787217 27 C 2.451357 1.532310 7.758459 8.312908 7.990393 28 H 6.375049 6.503867 6.451176 6.057643 6.349930 29 H 3.494710 2.743519 7.076459 7.338933 7.107853 30 H 3.922916 4.534859 2.812028 3.136937 3.047062 31 H 2.180116 3.429613 8.092317 8.473660 8.672330 32 H 2.161709 2.749856 7.396852 8.044370 7.868216 33 H 2.744623 2.168041 8.027728 8.427946 8.265443 34 H 1.091394 3.249898 6.177785 6.348876 6.789918 35 H 1.089283 3.592198 5.590869 5.969653 6.352762 36 H 5.481627 5.123990 7.639580 7.550131 7.570463 37 H 5.757248 6.270297 4.034530 3.609532 4.027660 38 H 3.427878 2.183021 8.721507 9.341008 8.903906 39 O 6.052374 7.598314 2.813571 3.189280 4.045480 40 H 5.866699 7.604163 3.667632 4.006907 4.898790 41 H 6.050803 6.660623 2.711448 3.965214 3.088421 16 17 18 19 20 16 C 0.000000 17 C 2.405458 0.000000 18 C 1.389957 1.387852 0.000000 19 H 2.141294 3.861124 3.385057 0.000000 20 H 3.857477 2.138667 3.380345 4.288059 0.000000 21 H 1.082875 3.386623 2.146922 2.464327 4.940311 22 H 3.387643 1.082653 2.146248 4.943771 2.459987 23 H 2.147348 2.145185 1.082994 4.278204 4.273424 24 H 8.632910 7.812835 8.594978 8.194267 6.577063 25 H 8.260668 7.484909 8.127360 8.146231 6.690104 26 C 8.689684 8.663359 9.083222 7.739898 7.698210 27 C 9.022757 8.720514 9.211519 8.412344 7.835780 28 H 5.551164 5.862815 5.443087 6.468418 6.950404 29 H 7.622059 7.392623 7.645802 7.607924 7.205766 30 H 3.630878 3.549209 3.814401 3.607527 3.468824 31 H 9.353085 9.529498 9.846933 8.291870 8.653477 32 H 9.027808 8.867122 9.404192 7.978102 7.660482 33 H 9.016651 8.858752 9.219073 8.514235 8.226041 34 H 7.086192 7.480264 7.616991 6.206460 6.993084 35 H 6.987909 7.315625 7.600031 5.742210 6.437880 36 H 7.403612 7.417128 7.333631 7.878900 7.913242 37 H 3.157365 3.623709 3.163122 4.147877 4.786216 38 H 10.066898 9.656403 10.212989 9.450587 8.665635 39 O 4.546989 5.188636 5.391000 2.801413 4.353604 40 H 5.378474 6.076681 6.275106 3.483720 5.135485 41 H 5.106634 4.461933 5.308094 4.281086 2.703126 21 22 23 24 25 21 H 0.000000 22 H 4.282054 0.000000 23 H 2.473057 2.472593 0.000000 24 H 9.422653 8.045049 9.359823 0.000000 25 H 8.962136 7.650272 8.741502 1.753156 0.000000 26 C 9.250748 9.203275 9.899603 2.878062 3.411985 27 C 9.619867 9.106784 9.932013 2.166336 2.212015 28 H 5.599607 6.137975 5.406274 7.434457 6.055568 29 H 8.082611 7.691063 8.121189 3.801727 2.326187 30 H 4.349640 4.225372 4.619824 5.085069 4.683531 31 H 9.825398 10.119283 10.648402 3.886145 4.293286 32 H 9.664566 9.392524 10.282492 2.749483 3.812526 33 H 9.521109 9.250235 9.858846 3.049577 2.449886 34 H 7.488001 8.138714 8.362998 4.083792 3.883081 35 H 7.508057 8.041401 8.499744 4.018573 4.507388 36 H 7.623525 7.644872 7.500890 6.141425 4.543037 37 H 3.427254 4.167331 3.435575 7.012332 6.100556 38 H 10.688354 9.987959 10.931106 2.414478 2.702895 39 O 5.149324 6.133099 6.437481 7.692117 8.244329 40 H 5.917175 7.015932 7.321545 7.669869 8.349898 41 H 6.058114 5.069295 6.358822 6.482869 7.190527 26 27 28 29 30 26 C 0.000000 27 C 1.527128 0.000000 28 H 7.439531 7.020544 0.000000 29 H 3.831161 2.934914 4.272735 0.000000 30 H 5.285026 5.433805 4.274996 4.290794 0.000000 31 H 1.091163 2.186477 7.912710 4.360139 6.072842 32 H 1.093669 2.153633 8.285373 4.710132 5.681328 33 H 2.147572 1.092872 6.403861 2.267998 5.492093 34 H 2.171163 2.830807 5.714461 3.115643 3.939371 35 H 2.197541 3.415222 6.945237 4.513764 4.034236 36 H 6.107671 5.356011 2.473679 2.452143 4.937522 37 H 7.104092 7.039407 2.481300 4.940814 2.451681 38 H 2.186108 1.091284 7.956584 3.743939 6.460540 39 O 7.293384 8.222941 8.525714 8.380959 4.634440 40 H 7.016341 8.082975 9.004542 8.522972 5.106750 41 H 7.063403 7.656339 8.560455 7.937055 4.366009 31 32 33 34 35 31 H 0.000000 32 H 1.760542 0.000000 33 H 2.468263 3.047496 0.000000 34 H 2.449940 3.059891 2.685732 0.000000 35 H 2.655909 2.446945 3.797091 1.765191 0.000000 36 H 6.487007 7.049231 4.547443 4.800978 6.344217 37 H 7.733584 7.727269 6.755117 5.362374 6.004653 38 H 2.594663 2.476521 1.760140 3.849382 4.294107 39 O 7.883566 7.146074 8.656535 6.445806 5.251699 40 H 7.521711 6.804570 8.556823 6.304518 4.954784 41 H 7.918016 6.743382 8.265879 6.705264 5.526003 36 37 38 39 40 36 H 0.000000 37 H 4.284474 0.000000 38 H 6.127945 8.076411 0.000000 39 O 9.380101 6.262865 9.108253 0.000000 40 H 9.677420 6.859668 8.925436 0.959998 0.000000 41 H 9.180844 6.360888 8.415057 2.589971 3.081519 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3728787 0.1885773 0.1389479 Leave Link 202 at Thu Mar 1 22:19:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8123634748 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027440065 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8096194683 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 392.583 Ang**2 GePol: Cavity volume = 493.774 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146655156 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7949539527 Hartrees. Leave Link 301 at Thu Mar 1 22:19:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40775 LenP2D= 87856. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 22:19:20 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:19:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000104 0.000065 0.000033 Rot= 1.000000 0.000001 -0.000013 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18635223299 Leave Link 401 at Thu Mar 1 22:19:27 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 2019 1686. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 3470 3274. E= -1403.72358688406 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72358688406 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=7.20D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72361313360 Delta-E= -0.000026249537 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72361313360 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.76D-04 DE=-2.62D-05 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.09D+00 E= -1403.72361428861 Delta-E= -0.000001155011 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72361428861 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.436D+00 0.621D+00 Coeff: -0.563D-01 0.436D+00 0.621D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=5.14D-05 DE=-1.16D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.74D-07 CP: 1.00D+00 1.10D+00 8.09D-01 E= -1403.72361446006 Delta-E= -0.000000171453 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72361446006 IErMin= 4 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.830D-01 0.236D+00 0.845D+00 Coeff: 0.209D-02-0.830D-01 0.236D+00 0.845D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=1.51D-05 DE=-1.71D-07 OVMax= 3.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.10D+00 9.47D-01 9.85D-01 E= -1403.72361448861 Delta-E= -0.000000028545 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72361448861 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.527D-01 0.814D-01 0.362D+00 0.607D+00 Coeff: 0.292D-02-0.527D-01 0.814D-01 0.362D+00 0.607D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=3.24D-06 DE=-2.85D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.10D+00 9.60D-01 1.02D+00 9.33D-01 E= -1403.72361449034 Delta-E= -0.000000001734 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72361449034 IErMin= 6 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-03-0.951D-02-0.172D-02 0.177D-01 0.245D+00 0.747D+00 Coeff: 0.936D-03-0.951D-02-0.172D-02 0.177D-01 0.245D+00 0.747D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=2.42D-06 DE=-1.73D-09 OVMax= 5.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.10D+00 9.68D-01 1.03D+00 1.02D+00 CP: 1.00D+00 E= -1403.72361449059 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72361449059 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04 0.378D-02-0.110D-01-0.424D-01 0.275D-02 0.280D+00 Coeff-Com: 0.767D+00 Coeff: -0.561D-04 0.378D-02-0.110D-01-0.424D-01 0.275D-02 0.280D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.01D-06 DE=-2.42D-10 OVMax= 2.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.10D+00 9.68D-01 1.03D+00 1.06D+00 CP: 1.09D+00 8.91D-01 E= -1403.72361449056 Delta-E= 0.000000000028 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72361449059 IErMin= 8 ErrMin= 4.82D-08 ErrMax= 4.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.258D-02-0.514D-02-0.221D-01-0.184D-01 0.745D-01 Coeff-Com: 0.355D+00 0.614D+00 Coeff: -0.999D-04 0.258D-02-0.514D-02-0.221D-01-0.184D-01 0.745D-01 Coeff: 0.355D+00 0.614D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=2.06D-07 DE= 2.82D-11 OVMax= 4.03D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72361449 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398790369404D+03 PE=-6.846579267817D+03 EE= 2.271270329969D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Thu Mar 1 22:32:32 2018, MaxMem= 3087007744 cpu: 9346.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:32:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57607704D+02 Leave Link 801 at Thu Mar 1 22:32:32 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:32:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:32:33 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:32:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:32:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40775 LenP2D= 87856. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Thu Mar 1 22:32:53 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:32:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:36:42 2018, MaxMem= 3087007744 cpu: 2738.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.31815262D+00-3.30427842D-01 2.69971195D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000281641 -0.000282354 0.000123758 2 6 -0.000043559 -0.000037483 0.000055296 3 6 0.000003053 0.000040958 0.000027190 4 6 -0.000033578 -0.000080571 0.000092574 5 6 0.000063251 0.000074759 0.000032788 6 6 0.000027231 -0.000048613 0.000099177 7 6 0.000071930 0.000030051 0.000071177 8 8 -0.000153961 -0.000091409 -0.000134133 9 14 -0.000068692 0.000103045 -0.000152584 10 1 -0.000007646 -0.000016630 -0.000000838 11 6 0.000098325 -0.000128770 0.000122354 12 6 -0.000158769 0.000100695 -0.000013848 13 6 0.000032071 0.000005806 -0.000048962 14 6 0.000084043 -0.000021237 -0.000045920 15 6 0.000040175 -0.000001116 -0.000038201 16 6 0.000141875 -0.000054973 -0.000036854 17 6 0.000097523 -0.000033496 -0.000028980 18 6 0.000148924 -0.000060216 -0.000026315 19 1 0.000006663 -0.000001310 -0.000004298 20 1 0.000000210 0.000001682 -0.000003226 21 1 0.000015073 -0.000006352 -0.000003004 22 1 0.000008533 -0.000003214 -0.000001916 23 1 0.000016104 -0.000007333 -0.000002335 24 1 -0.000022062 0.000005484 0.000001578 25 1 -0.000016773 0.000012807 -0.000002172 26 6 0.000052005 0.000023535 0.000037776 27 6 -0.000008849 0.000174418 -0.000034342 28 1 0.000009623 0.000004778 0.000005238 29 1 -0.000000218 0.000005954 -0.000000706 30 1 -0.000005324 -0.000011531 0.000009571 31 1 0.000013143 0.000011123 0.000002732 32 1 -0.000004800 -0.000005211 0.000009585 33 1 0.000008147 0.000024252 -0.000009813 34 1 0.000021265 0.000004412 0.000002201 35 1 0.000021457 -0.000021774 0.000022474 36 1 0.000007720 0.000011499 0.000000326 37 1 0.000002893 -0.000006965 0.000010656 38 1 -0.000012298 0.000021917 -0.000004536 39 8 -0.000165320 0.000242990 -0.000126732 40 1 -0.000014427 0.000016384 -0.000006309 41 1 0.000006681 0.000004007 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282354 RMS 0.000071235 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:36:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 300 Point Number: 129 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.918723 -0.159377 -1.209523 2 6 1.896902 -0.369260 0.611362 3 6 3.001099 -0.760144 1.369725 4 6 0.686015 -0.140707 1.263660 5 6 2.894548 -0.920299 2.743100 6 6 0.574412 -0.310086 2.637727 7 6 1.679531 -0.697922 3.379910 8 8 -1.253687 -0.172865 -2.063666 9 14 -2.613846 0.656091 -1.692853 10 1 -0.370669 0.207318 -1.938991 11 6 1.975072 -1.928042 -1.815322 12 6 3.712375 0.127914 -1.624574 13 6 -2.786543 1.063023 0.113070 14 6 -3.302647 0.136837 1.024345 15 6 -2.362251 2.302172 0.597222 16 6 -3.391569 0.441144 2.375337 17 6 -2.441243 2.609494 1.949469 18 6 -2.958259 1.677851 2.838777 19 1 -3.648535 -0.827429 0.669515 20 1 -1.967399 3.043458 -0.090395 21 1 -3.800351 -0.283647 3.068298 22 1 -2.106277 3.574761 2.307514 23 1 -3.028050 1.916263 3.892896 24 1 3.738244 0.807219 -2.478413 25 1 4.229955 0.627015 -0.805301 26 6 3.211739 -2.012575 -2.712511 27 6 4.316107 -1.227078 -2.008601 28 1 1.598600 -0.824028 4.452107 29 1 3.955331 -0.941895 0.890059 30 1 -0.183105 0.174726 0.696631 31 1 3.498540 -3.048553 -2.899947 32 1 2.999306 -1.552069 -3.681488 33 1 4.623487 -1.771500 -1.112224 34 1 2.072670 -2.598001 -0.959301 35 1 1.052790 -2.178998 -2.337772 36 1 3.761258 -1.220426 3.318590 37 1 -0.377032 -0.128395 3.121760 38 1 5.200339 -1.107685 -2.636915 39 8 -3.858067 -0.335738 -2.080440 40 1 -3.721866 -0.942833 -2.811521 41 1 -2.647788 1.923293 -2.454542 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 14.99778 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. Point Number130 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:36:42 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.916003 -0.162025 -1.208340 2 6 0 1.895818 -0.370181 0.612722 3 6 0 3.001184 -0.759167 1.370370 4 6 0 0.685222 -0.142650 1.265894 5 6 0 2.896076 -0.918489 2.743938 6 6 0 0.575072 -0.311246 2.640190 7 6 0 1.681326 -0.697186 3.381652 8 8 0 -1.256454 -0.174603 -2.066153 9 14 0 -2.614564 0.657215 -1.694428 10 1 0 -0.372483 0.202868 -1.939406 11 6 0 1.977547 -1.931076 -1.812360 12 6 0 3.708524 0.130453 -1.624878 13 6 0 -2.785748 1.063172 0.111866 14 6 0 -3.300593 0.136314 1.023185 15 6 0 -2.361254 2.302139 0.596266 16 6 0 -3.388103 0.439804 2.374443 17 6 0 -2.438852 2.608671 1.948783 18 6 0 -2.954616 1.676376 2.838117 19 1 0 -3.646585 -0.827869 0.668215 20 1 0 -1.967345 3.043901 -0.091370 21 1 0 -3.795894 -0.285508 3.067442 22 1 0 -2.103752 3.573820 2.307017 23 1 0 -3.023304 1.914156 3.892452 24 1 0 3.731730 0.809927 -2.478654 25 1 0 4.225320 0.630948 -0.805961 26 6 0 3.212993 -2.011973 -2.711531 27 6 0 4.315910 -1.222758 -2.009497 28 1 0 1.601485 -0.822670 4.454004 29 1 0 3.955180 -0.940124 0.889917 30 1 0 -0.184791 0.171356 0.699419 31 1 0 3.502791 -3.047095 -2.899094 32 1 0 2.997556 -1.552428 -3.680306 33 1 0 4.626396 -1.765963 -1.113454 34 1 0 2.079224 -2.599744 -0.955790 35 1 0 1.055289 -2.186010 -2.332932 36 1 0 3.763668 -1.217118 3.318878 37 1 0 -0.376165 -0.130428 3.124947 38 1 0 5.198811 -1.100733 -2.639169 39 8 0 -3.861178 -0.331336 -2.082760 40 1 0 -3.726137 -0.938575 -2.813936 41 1 0 -2.645919 1.925201 -2.454931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833031 0.000000 3 C 2.860758 1.395412 0.000000 4 C 2.763518 1.394255 2.398893 0.000000 5 C 4.141651 2.417279 1.386766 2.770273 0.000000 6 C 4.078179 2.420427 2.774725 1.388973 2.401368 7 C 4.627039 2.796410 2.406475 2.403365 1.389703 8 O 3.286409 4.141430 5.502625 3.856639 6.397956 9 Si 4.629630 5.169336 6.552538 4.504651 7.249075 10 H 2.429975 3.462215 4.823045 3.392944 5.820192 11 C 1.870340 2.885151 3.542735 3.787376 4.756982 12 C 1.863378 2.922908 3.203633 4.191838 4.565841 13 C 5.034929 4.921627 6.196236 3.851418 6.567946 14 C 5.681689 5.237147 6.374545 4.002931 6.517079 15 C 5.255820 5.026354 6.223069 3.963132 6.528742 16 C 6.429003 5.628460 6.577894 4.261468 6.439907 17 C 6.050532 5.426599 6.424242 4.218524 6.444733 18 C 6.593668 5.715548 6.599827 4.362243 6.401000 19 H 5.908232 5.561546 6.685102 4.426206 6.864638 20 H 5.158098 5.203434 6.425441 4.362612 6.884212 21 H 7.136058 6.199065 7.021729 4.831810 6.729620 22 H 6.517109 5.867056 6.761099 4.761771 6.735728 23 H 7.397659 6.338184 7.057054 4.988228 6.661983 24 H 2.419763 3.784156 4.220277 4.920392 5.564279 25 H 2.474603 2.905426 2.857856 4.174126 4.095049 26 C 2.713683 3.934602 4.275079 5.069902 5.572996 27 C 2.743458 3.668755 3.656080 5.007665 4.970276 28 H 5.709423 3.879024 3.387033 3.386149 2.146969 29 H 3.027600 2.154679 1.083369 3.386731 2.135313 30 H 2.857275 2.151677 3.386221 1.084628 3.854811 31 H 3.701374 4.699051 4.869758 5.807032 6.061590 32 H 3.035390 4.587115 5.112593 5.639083 6.456244 33 H 3.150849 3.519084 3.134379 4.881526 4.311808 34 H 2.456196 2.732182 3.106244 3.593944 4.145099 35 H 2.470234 3.560984 4.420049 4.154975 5.547046 36 H 5.002278 3.395503 2.141911 3.853057 1.082797 37 H 4.902286 3.395683 3.857505 2.140740 3.387296 38 H 3.702063 4.692362 4.585045 6.044826 5.857785 39 O 5.845434 6.356897 7.694099 5.649676 8.324797 40 H 5.917324 6.608437 7.924485 6.061238 8.645466 41 H 5.169297 5.941940 7.329975 5.405280 8.113478 6 7 8 9 10 6 C 0.000000 7 C 1.386547 0.000000 8 O 5.052011 6.211459 0.000000 9 Si 5.468145 6.786432 1.635409 0.000000 10 H 4.704771 5.774243 0.969511 2.300732 0.000000 11 C 4.941253 5.346774 3.688953 5.272632 3.176870 12 C 5.310784 5.464418 4.993875 6.345373 4.093751 13 C 4.424540 5.809054 2.935063 1.859248 3.282024 14 C 4.223244 5.574639 3.717417 2.850859 4.165957 15 C 4.430510 5.752980 3.800436 2.831470 3.846009 16 C 4.042456 5.292100 4.963902 4.147450 5.268718 17 C 4.252963 5.473359 5.026369 4.136670 5.017547 18 C 4.055677 5.236524 5.510149 4.658143 5.627020 19 H 4.688067 5.980506 3.690021 2.975337 4.310667 20 H 5.018198 6.274584 3.842382 2.947025 3.745702 21 H 4.391873 5.501649 5.728426 4.995966 6.084963 22 H 4.730840 5.807163 5.821787 4.977859 5.691460 23 H 4.412355 5.404957 6.556649 5.741097 6.630680 24 H 6.117523 6.388954 5.101121 6.396388 4.183764 25 H 5.107641 5.076608 5.682151 6.897397 4.754761 26 C 6.204193 6.418843 4.875284 6.489952 4.284547 27 C 6.036912 6.023433 5.670368 7.187840 4.900853 28 H 2.145926 1.082617 7.148444 7.600549 6.769340 29 H 3.857988 3.382037 6.040323 7.238223 5.295297 30 H 2.139367 3.380996 2.986057 3.445338 2.645678 31 H 6.836671 6.948926 5.620979 7.252252 5.147913 32 H 6.881688 7.234304 4.753997 6.349970 4.179589 33 H 5.711329 5.479206 6.168305 7.657730 5.435742 34 H 4.520040 4.753047 4.270944 5.760644 3.851364 35 H 5.336412 5.938433 3.075887 4.686089 2.810718 36 H 3.383543 2.147188 7.435524 8.326356 6.839126 37 H 1.082837 2.149507 5.265394 5.371889 5.075309 38 H 7.062144 6.984686 6.546488 8.064226 5.764405 39 O 6.479735 7.791854 2.609488 1.637706 3.532267 40 H 6.974341 8.227043 2.691128 2.243979 3.648930 41 H 6.429365 7.724484 2.547732 1.478897 2.898397 11 12 13 14 15 11 C 0.000000 12 C 2.698394 0.000000 13 C 5.946188 6.786885 0.000000 14 C 6.338232 7.492663 1.398082 0.000000 15 C 6.522790 6.818498 1.396380 2.399045 0.000000 16 C 7.206983 8.151833 2.422947 1.387682 2.772115 17 C 7.366144 7.530129 2.425523 2.777027 1.388986 18 C 7.678990 8.167352 2.799461 2.405300 2.401989 19 H 6.245093 7.763652 2.150954 1.084142 3.384406 20 H 6.578326 6.561655 2.152759 3.387306 1.085458 21 H 7.736471 8.860428 3.402171 2.145284 3.854973 22 H 7.995633 7.816594 3.403991 3.859676 2.147125 23 H 8.505245 8.884821 3.882452 3.386784 3.384328 24 H 3.321777 1.091401 7.018009 7.884809 6.986150 25 H 3.553771 1.090046 7.084088 7.760787 6.938450 26 C 1.530156 2.452826 7.308418 7.809612 7.786227 27 C 2.451228 1.532328 7.756236 8.309955 7.987455 28 H 6.374740 6.503912 6.454329 6.059747 6.352155 29 H 3.492180 2.744298 7.075215 7.336397 7.106043 30 H 3.924916 4.534527 2.811677 3.132774 3.047600 31 H 2.180105 3.429688 8.093571 8.473748 8.672882 32 H 2.161715 2.749972 7.393817 8.039985 7.865342 33 H 2.744473 2.168049 8.027783 8.427399 8.264373 34 H 1.091406 3.249042 6.182621 6.351755 6.793761 35 H 1.089288 3.592631 5.593549 5.969122 6.355821 36 H 5.479924 5.124423 7.640647 7.550216 7.570499 37 H 5.758411 6.270055 4.038493 3.611209 4.031400 38 H 3.427772 2.183016 8.718019 9.337183 8.899560 39 O 6.059950 7.597585 2.813821 3.190587 4.045015 40 H 5.875392 7.604661 3.667649 4.007490 4.898430 41 H 6.054767 6.655002 2.711290 3.965603 3.087543 16 17 18 19 20 16 C 0.000000 17 C 2.405462 0.000000 18 C 1.389969 1.387841 0.000000 19 H 2.141266 3.861124 3.385047 0.000000 20 H 3.857474 2.138683 3.380343 4.288056 0.000000 21 H 1.082876 3.386625 2.146934 2.464293 4.940309 22 H 3.387648 1.082653 2.146236 4.943771 2.460017 23 H 2.147357 2.145177 1.082995 4.278187 4.273431 24 H 8.624475 7.804727 8.586385 8.186862 6.570328 25 H 8.253225 7.477378 8.119341 8.140531 6.684465 26 C 8.686358 8.660960 9.079753 7.738126 7.698247 27 C 9.018584 8.716343 9.206785 8.409959 7.833446 28 H 5.551072 5.862981 5.441909 6.471048 6.953225 29 H 7.617862 7.389099 7.641128 7.605826 7.204976 30 H 3.624773 3.547140 3.809336 3.603255 3.471938 31 H 9.351635 9.528521 9.845043 8.292420 8.654821 32 H 9.022506 8.863177 9.399115 7.973659 7.658781 33 H 9.014601 8.856209 9.216092 8.514493 8.225379 34 H 7.086676 7.481787 7.616986 6.209817 6.998047 35 H 6.985557 7.316493 7.598494 5.740997 6.443049 36 H 7.401701 7.415192 7.330673 7.879681 7.913948 37 H 3.155977 3.625011 3.161522 4.149410 4.790919 38 H 10.062040 9.651055 10.207417 9.447448 8.661585 39 O 4.548089 5.188447 5.391455 2.803651 4.352523 40 H 5.378985 6.076475 6.275263 3.484819 5.134767 41 H 5.106867 4.461245 5.307878 4.281912 2.701550 21 22 23 24 25 21 H 0.000000 22 H 4.282056 0.000000 23 H 2.473066 2.472583 0.000000 24 H 9.414047 8.037077 9.350978 0.000000 25 H 8.954497 7.642531 8.732941 1.753159 0.000000 26 C 9.246713 9.200798 9.895376 2.878618 3.411897 27 C 9.615358 9.102281 9.926595 2.166376 2.211998 28 H 5.598463 6.137382 5.403168 7.434048 6.055142 29 H 8.077703 7.687296 8.115501 3.802615 2.327498 30 H 4.342387 4.224162 4.614105 5.084000 4.682571 31 H 9.823274 10.117976 10.645610 3.886618 4.293164 32 H 9.658579 9.388812 10.276897 2.750219 3.812663 33 H 9.518751 9.247043 9.854962 3.049493 2.449612 34 H 7.487262 8.139785 8.361611 4.083595 3.881437 35 H 7.503994 8.042656 8.497157 4.019977 4.507327 36 H 7.620898 7.642223 7.496455 6.141768 4.543431 37 H 3.423726 4.168336 3.431724 7.011378 6.099623 38 H 10.683385 9.982166 10.924962 2.414273 2.703157 39 O 5.150820 6.132612 6.437967 7.688398 8.243037 40 H 5.917937 7.015555 7.321727 7.667429 8.349913 41 H 6.058571 5.068337 6.358601 6.474473 7.183879 26 27 28 29 30 26 C 0.000000 27 C 1.527134 0.000000 28 H 7.440181 7.021753 0.000000 29 H 3.830161 2.935406 4.272750 0.000000 30 H 5.286439 5.434896 4.275018 4.290809 0.000000 31 H 1.091164 2.186493 7.913980 4.358966 6.075029 32 H 1.093673 2.153682 8.285443 4.709448 5.681615 33 H 2.147575 1.092870 6.405972 2.268488 5.494292 34 H 2.171067 2.830044 5.714201 3.111299 3.942649 35 H 2.197570 3.415277 6.944028 4.510916 4.036103 36 H 6.107444 5.356919 2.473689 2.452193 4.937586 37 H 7.105402 7.040686 2.481268 4.940801 2.451711 38 H 2.186108 1.091280 7.958089 3.745246 6.461235 39 O 7.298204 8.225860 8.532958 8.384681 4.637783 40 H 7.022406 8.087175 9.012211 8.527670 5.110454 41 H 7.063570 7.653438 8.562979 7.935528 4.368414 31 32 33 34 35 31 H 0.000000 32 H 1.760563 0.000000 33 H 2.468258 3.047532 0.000000 34 H 2.450122 3.059933 2.684797 0.000000 35 H 2.655611 2.447293 3.796890 1.765260 0.000000 36 H 6.486914 7.048967 4.548747 4.798103 6.341690 37 H 7.735781 7.727583 6.757561 5.364594 6.005241 38 H 2.594681 2.476594 1.760113 3.848717 4.294227 39 O 7.891120 7.147408 8.662368 6.457872 5.260613 40 H 7.530637 6.807015 8.563937 6.317785 4.964825 41 H 7.920078 6.741235 8.265036 6.711894 5.533161 36 37 38 39 40 36 H 0.000000 37 H 4.284474 0.000000 38 H 6.129560 8.077554 0.000000 39 O 9.386190 6.269440 9.109608 0.000000 40 H 9.684326 6.866276 8.928131 0.959998 0.000000 41 H 9.181167 6.364937 8.410113 2.589850 3.081716 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3725840 0.1886843 0.1389595 Leave Link 202 at Thu Mar 1 22:36:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7988758777 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027440724 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7961318053 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.42% GePol: Cavity surface area = 392.585 Ang**2 GePol: Cavity volume = 493.799 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146706503 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7814611550 Hartrees. Leave Link 301 at Thu Mar 1 22:36:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 22:36:45 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:36:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000104 0.000064 0.000034 Rot= 1.000000 0.000002 -0.000014 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18637715673 Leave Link 401 at Thu Mar 1 22:36:53 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 2594 2217. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-14 for 1161 1101. E= -1403.72361114929 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72361114929 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.88D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72363753802 Delta-E= -0.000026388730 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72363753802 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.75D-04 DE=-2.64D-05 OVMax= 2.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.09D+00 E= -1403.72363868380 Delta-E= -0.000001145786 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72363868380 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 5.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.453D+00 0.605D+00 Coeff: -0.582D-01 0.453D+00 0.605D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=5.48D-05 DE=-1.15D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.98D-07 CP: 1.00D+00 1.10D+00 7.86D-01 E= -1403.72363887625 Delta-E= -0.000000192446 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72363887625 IErMin= 4 ErrMin= 6.19D-06 ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.805D-01 0.218D+00 0.861D+00 Coeff: 0.182D-02-0.805D-01 0.218D+00 0.861D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.64D-05 DE=-1.92D-07 OVMax= 4.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.10D+00 9.20D-01 1.00D+00 E= -1403.72363890409 Delta-E= -0.000000027846 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72363890409 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.535D-01 0.755D-01 0.378D+00 0.597D+00 Coeff: 0.295D-02-0.535D-01 0.755D-01 0.378D+00 0.597D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=3.37D-06 DE=-2.78D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.06D-08 CP: 1.00D+00 1.10D+00 9.34D-01 1.03D+00 9.20D-01 E= -1403.72363890591 Delta-E= -0.000000001814 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72363890591 IErMin= 6 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-03-0.102D-01-0.113D-02 0.227D-01 0.235D+00 0.753D+00 Coeff: 0.971D-03-0.102D-01-0.113D-02 0.227D-01 0.235D+00 0.753D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=2.45D-06 DE=-1.81D-09 OVMax= 5.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.10D+00 9.41D-01 1.04D+00 1.00D+00 CP: 1.01D+00 E= -1403.72363890615 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72363890615 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-04 0.363D-02-0.992D-02-0.426D-01 0.196D-03 0.282D+00 Coeff-Com: 0.767D+00 Coeff: -0.461D-04 0.363D-02-0.992D-02-0.426D-01 0.196D-03 0.282D+00 Coeff: 0.767D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.05D-06 DE=-2.46D-10 OVMax= 2.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 1.10D+00 9.41D-01 1.05D+00 1.04D+00 CP: 1.11D+00 8.88D-01 E= -1403.72363890612 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72363890615 IErMin= 8 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.263D-02-0.476D-02-0.230D-01-0.196D-01 0.746D-01 Coeff-Com: 0.360D+00 0.610D+00 Coeff: -0.101D-03 0.263D-02-0.476D-02-0.230D-01-0.196D-01 0.746D-01 Coeff: 0.360D+00 0.610D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=2.18D-07 DE= 3.55D-11 OVMax= 4.24D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72363891 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398790311237D+03 PE=-6.846551519311D+03 EE= 2.271256108012D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Thu Mar 1 22:50:00 2018, MaxMem= 3087007744 cpu: 9367.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:50:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57702147D+02 Leave Link 801 at Thu Mar 1 22:50:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:50:00 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:50:00 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:50:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:50:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Thu Mar 1 22:50:21 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:50:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:54:10 2018, MaxMem= 3087007744 cpu: 2742.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.32273563D+00-3.30747982D-01 2.72539012D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000282017 -0.000285144 0.000125525 2 6 -0.000043718 -0.000037123 0.000055604 3 6 0.000002853 0.000039002 0.000027125 4 6 -0.000032869 -0.000077939 0.000093646 5 6 0.000062979 0.000073137 0.000032552 6 6 0.000028186 -0.000045781 0.000099914 7 6 0.000072556 0.000030603 0.000071685 8 8 -0.000119818 -0.000078488 -0.000128483 9 14 -0.000067763 0.000101560 -0.000152329 10 1 -0.000041265 -0.000027433 -0.000007632 11 6 0.000099358 -0.000129470 0.000123421 12 6 -0.000160354 0.000100319 -0.000014337 13 6 0.000032738 0.000005780 -0.000049290 14 6 0.000083654 -0.000020997 -0.000046464 15 6 0.000041148 -0.000001323 -0.000038140 16 6 0.000140822 -0.000054504 -0.000037464 17 6 0.000097811 -0.000033592 -0.000029034 18 6 0.000148053 -0.000060173 -0.000026721 19 1 0.000006652 -0.000001260 -0.000004356 20 1 0.000000339 0.000001619 -0.000003208 21 1 0.000014896 -0.000006457 -0.000002930 22 1 0.000008612 -0.000003259 -0.000001891 23 1 0.000016047 -0.000007325 -0.000002172 24 1 -0.000022367 0.000005551 0.000001555 25 1 -0.000016946 0.000012724 -0.000002126 26 6 0.000050402 0.000024059 0.000036998 27 6 -0.000010275 0.000175052 -0.000036476 28 1 0.000009756 0.000004832 0.000005369 29 1 -0.000000134 0.000005634 -0.000000730 30 1 -0.000005328 -0.000011211 0.000009390 31 1 0.000013032 0.000011268 0.000002563 32 1 -0.000005086 -0.000005300 0.000009774 33 1 0.000008185 0.000024326 -0.000010071 34 1 0.000021445 0.000004559 0.000002153 35 1 0.000022112 -0.000021806 0.000022959 36 1 0.000007997 0.000011170 0.000000453 37 1 0.000002859 -0.000006573 0.000010809 38 1 -0.000012662 0.000022104 -0.000004779 39 8 -0.000164200 0.000242968 -0.000123534 40 1 -0.000014279 0.000014102 -0.000008457 41 1 0.000006590 0.000004791 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285144 RMS 0.000070669 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:54:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 300 Point Number: 130 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.916003 -0.162025 -1.208340 2 6 1.895818 -0.370181 0.612722 3 6 3.001184 -0.759167 1.370370 4 6 0.685222 -0.142650 1.265894 5 6 2.896076 -0.918489 2.743938 6 6 0.575072 -0.311246 2.640190 7 6 1.681326 -0.697186 3.381652 8 8 -1.256454 -0.174603 -2.066153 9 14 -2.614564 0.657215 -1.694428 10 1 -0.372483 0.202868 -1.939406 11 6 1.977547 -1.931076 -1.812360 12 6 3.708524 0.130453 -1.624878 13 6 -2.785748 1.063172 0.111866 14 6 -3.300593 0.136314 1.023185 15 6 -2.361254 2.302139 0.596266 16 6 -3.388103 0.439804 2.374443 17 6 -2.438852 2.608671 1.948783 18 6 -2.954616 1.676376 2.838117 19 1 -3.646585 -0.827869 0.668215 20 1 -1.967345 3.043901 -0.091370 21 1 -3.795894 -0.285508 3.067442 22 1 -2.103752 3.573820 2.307017 23 1 -3.023304 1.914156 3.892452 24 1 3.731730 0.809927 -2.478654 25 1 4.225320 0.630948 -0.805961 26 6 3.212993 -2.011973 -2.711531 27 6 4.315910 -1.222758 -2.009497 28 1 1.601485 -0.822670 4.454004 29 1 3.955180 -0.940124 0.889917 30 1 -0.184791 0.171356 0.699419 31 1 3.502791 -3.047095 -2.899094 32 1 2.997556 -1.552428 -3.680306 33 1 4.626396 -1.765963 -1.113454 34 1 2.079224 -2.599744 -0.955790 35 1 1.055289 -2.186010 -2.332932 36 1 3.763668 -1.217118 3.318878 37 1 -0.376165 -0.130428 3.124947 38 1 5.198811 -1.100733 -2.639169 39 8 -3.861178 -0.331336 -2.082760 40 1 -3.726137 -0.938575 -2.813936 41 1 -2.645919 1.925201 -2.454931 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 15.11423 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. Point Number131 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:54:10 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.913272 -0.164685 -1.207152 2 6 0 1.894728 -0.371097 0.614090 3 6 0 3.001254 -0.758232 1.371007 4 6 0 0.684442 -0.144541 1.268151 5 6 0 2.897600 -0.916715 2.744767 6 6 0 0.575756 -0.312347 2.642675 7 6 0 1.683136 -0.696434 3.383401 8 8 0 -1.259184 -0.176331 -2.068593 9 14 0 -2.615276 0.658326 -1.696008 10 1 0 -0.374462 0.198737 -1.940354 11 6 0 1.980050 -1.934120 -1.809358 12 6 0 3.704642 0.132980 -1.625185 13 6 0 -2.784953 1.063321 0.110651 14 6 0 -3.298553 0.135797 1.022009 15 6 0 -2.360239 2.302098 0.595305 16 6 0 -3.384655 0.438469 2.373531 17 6 0 -2.436448 2.607839 1.948089 18 6 0 -2.950981 1.674900 2.837444 19 1 0 -3.644655 -0.828300 0.666897 20 1 0 -1.967252 3.044330 -0.092344 21 1 0 -3.791461 -0.287365 3.066565 22 1 0 -2.101198 3.572864 2.306517 23 1 0 -3.018563 1.912045 3.891995 24 1 0 3.725169 0.812641 -2.478877 25 1 0 4.220660 0.634851 -0.806616 26 6 0 3.214217 -2.011364 -2.710563 27 6 0 4.315686 -1.218421 -2.010444 28 1 0 1.604394 -0.821291 4.455909 29 1 0 3.954999 -0.938434 0.889753 30 1 0 -0.186451 0.168061 0.702226 31 1 0 3.507020 -3.045611 -2.898279 32 1 0 2.995729 -1.552784 -3.679118 33 1 0 4.629330 -1.760402 -1.114762 34 1 0 2.085872 -2.601452 -0.952231 35 1 0 1.057816 -2.193083 -2.327991 36 1 0 3.766068 -1.213876 3.319146 37 1 0 -0.375259 -0.132366 3.128171 38 1 0 5.197212 -1.093742 -2.641514 39 8 0 -3.864268 -0.326959 -2.085050 40 1 0 -3.730470 -0.934281 -2.816398 41 1 0 -2.644004 1.927084 -2.455352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832995 0.000000 3 C 2.860578 1.395420 0.000000 4 C 2.763612 1.394244 2.398920 0.000000 5 C 4.141511 2.417279 1.386751 2.770328 0.000000 6 C 4.078225 2.420392 2.774706 1.388988 2.401384 7 C 4.626975 2.796373 2.406447 2.403385 1.389713 8 O 3.287354 4.145104 5.506432 3.861678 6.402770 9 Si 4.628614 5.170725 6.554283 4.507657 7.252106 10 H 2.429689 3.463975 4.824559 3.396119 5.822456 11 C 1.870297 2.885033 3.541227 3.788437 4.755740 12 C 1.863427 2.923052 3.204087 4.191660 4.566142 13 C 5.031691 4.920409 6.195704 3.851680 6.568906 14 C 5.676492 5.233881 6.372493 4.000428 6.516747 15 C 5.253263 5.025045 6.221973 3.963439 6.528845 16 C 6.422859 5.623426 6.573963 4.256679 6.437474 17 C 6.046693 5.423348 6.421220 4.216381 6.442768 18 C 6.588155 5.710543 6.595428 4.357676 6.397731 19 H 5.902795 5.558469 6.683471 4.423812 6.864872 20 H 5.157426 5.203756 6.425491 4.364783 6.885192 21 H 7.129073 6.193092 7.016952 4.825805 6.726305 22 H 6.513917 5.864006 6.757854 4.759947 6.733229 23 H 7.391691 6.332284 7.051522 4.982604 6.657252 24 H 2.419798 3.783939 4.220580 4.919597 5.564350 25 H 2.474617 2.905219 2.858264 4.173362 4.095140 26 C 2.713471 3.935079 4.274916 5.070992 5.573072 27 C 2.743580 3.669765 3.657009 5.008826 4.971321 28 H 5.709360 3.878987 3.387007 3.386163 2.146973 29 H 3.027267 2.154664 1.083377 3.386738 2.135332 30 H 2.857495 2.151689 3.386259 1.084641 3.854879 31 H 3.701308 4.699920 4.869775 5.808812 6.061977 32 H 3.034658 4.586963 5.112251 5.639208 6.456045 33 H 3.151479 3.520958 3.135924 4.883791 4.313543 34 H 2.456137 2.732101 3.103678 3.595902 4.143071 35 H 2.470321 3.560323 4.417957 4.155499 5.544980 36 H 5.002102 3.395514 2.141914 3.853113 1.082798 37 H 4.902392 3.395650 3.857483 2.140745 3.387301 38 H 3.702000 4.693354 4.586406 6.045788 5.859316 39 O 5.846111 6.360294 7.698424 5.654025 8.330535 40 H 5.918933 6.612735 7.929783 6.066191 8.652062 41 H 5.167423 5.941649 7.329453 5.406908 8.114050 6 7 8 9 10 6 C 0.000000 7 C 1.386538 0.000000 8 O 5.057822 6.217073 0.000000 9 Si 5.472573 6.790590 1.635377 0.000000 10 H 4.708320 5.777319 0.969461 2.300472 0.000000 11 C 4.941941 5.346472 3.694545 5.277371 3.179617 12 C 5.310637 5.464462 4.993181 6.342110 4.091790 13 C 4.426960 5.811321 2.934930 1.859254 3.280944 14 C 4.223466 5.575482 3.715948 2.850880 4.162915 15 C 4.432507 5.754438 3.801486 2.831457 3.846688 16 C 4.039928 5.290590 4.962668 4.147460 5.265771 17 C 4.252448 5.472597 5.027056 4.136668 5.017524 18 C 4.052772 5.234150 5.509849 4.658144 5.625376 19 H 4.688473 5.981817 3.687606 2.975398 4.306590 20 H 5.021404 6.276899 3.844422 2.946979 3.748269 21 H 4.387812 5.498993 5.726658 4.995983 6.081235 22 H 4.730111 5.805840 5.822976 4.977852 5.692299 23 H 4.407703 5.400815 6.556321 5.741099 6.628951 24 H 6.116755 6.388545 5.098056 6.390457 4.180175 25 H 5.106870 5.076180 5.681488 6.893591 4.752969 26 C 6.205263 6.419474 4.877580 6.491498 4.284435 27 C 6.038176 6.024646 5.671729 7.187439 4.900076 28 H 2.145911 1.082618 7.154382 7.605324 6.772629 29 H 3.857979 3.382042 6.043205 7.239082 5.295933 30 H 2.139415 3.381037 2.991120 3.448344 2.649437 31 H 6.838510 6.950158 5.624754 7.255834 5.148721 32 H 6.881862 7.234322 4.753178 6.348631 4.177238 33 H 5.713725 5.481383 6.172007 7.659791 5.436705 34 H 4.521482 4.752788 4.279822 5.768894 3.856253 35 H 5.336392 5.937254 3.082704 4.692711 2.814691 36 H 3.383557 2.147204 7.440255 8.329373 6.841185 37 H 1.082834 2.149489 5.271586 5.377320 5.079329 38 H 7.063362 6.986143 6.546368 8.062177 5.762437 39 O 6.485786 7.798343 2.609487 1.637719 3.532144 40 H 6.980821 8.234148 2.690901 2.243953 3.648831 41 H 6.432090 7.726450 2.547874 1.478910 2.898832 11 12 13 14 15 11 C 0.000000 12 C 2.698340 0.000000 13 C 5.947801 6.781850 0.000000 14 C 6.337573 7.486813 1.398092 0.000000 15 C 6.524267 6.813107 1.396367 2.399036 0.000000 16 C 7.204568 8.145009 2.422955 1.387673 2.772116 17 C 7.365680 7.523709 2.425524 2.777020 1.388995 18 C 7.676773 8.160262 2.799463 2.405296 2.401986 19 H 6.244355 7.758212 2.150983 1.084146 3.384412 20 H 6.581359 6.557129 2.152727 3.387286 1.085453 21 H 7.732836 8.853291 3.402182 2.145282 3.854976 22 H 7.995241 7.810176 3.403991 3.859670 2.147136 23 H 8.502031 8.877264 3.882456 3.386779 3.384330 24 H 3.322407 1.091398 7.010719 7.876991 6.978630 25 H 3.553229 1.090048 7.078388 7.754450 6.932051 26 C 1.530133 2.452911 7.307734 7.807597 7.785196 27 C 2.451093 1.532346 7.753997 8.307004 7.984483 28 H 6.374407 6.503950 6.457507 6.061895 6.354379 29 H 3.489558 2.745090 7.073965 7.333858 7.104223 30 H 3.926950 4.534167 2.811346 3.128655 3.048098 31 H 2.180092 3.429762 8.094808 8.473833 8.673400 32 H 2.161719 2.750091 7.390713 8.035539 7.862392 33 H 2.744326 2.168058 8.027866 8.426902 8.263311 34 H 1.091419 3.248138 6.187504 6.354697 6.797615 35 H 1.089293 3.593076 5.596250 5.968595 6.358885 36 H 5.478153 5.124861 7.641724 7.550320 7.570537 37 H 5.759599 6.269800 4.042490 3.612960 4.035118 38 H 3.427660 2.183011 8.714487 9.333338 8.895156 39 O 6.067539 7.596803 2.814055 3.191863 4.044546 40 H 5.884203 7.605190 3.667701 4.008114 4.898102 41 H 6.058719 6.649307 2.711148 3.966003 3.086692 16 17 18 19 20 16 C 0.000000 17 C 2.405465 0.000000 18 C 1.389981 1.387830 0.000000 19 H 2.141239 3.861122 3.385036 0.000000 20 H 3.857471 2.138700 3.380343 4.288051 0.000000 21 H 1.082877 3.386628 2.146948 2.464259 4.940307 22 H 3.387652 1.082653 2.146225 4.943769 2.460045 23 H 2.147366 2.145170 1.082997 4.278170 4.273439 24 H 8.616001 7.796556 8.577746 8.179418 6.563508 25 H 8.245770 7.469818 8.111308 8.134816 6.678775 26 C 8.683018 8.658527 9.076265 7.736342 7.698229 27 C 9.014421 8.712151 9.202052 8.407578 7.831058 28 H 5.551027 5.863148 5.440757 6.473729 6.956025 29 H 7.613671 7.385576 7.636463 7.603718 7.204164 30 H 3.618687 3.545022 3.804254 3.599050 3.474984 31 H 9.350187 9.527518 9.843146 8.292973 8.656114 32 H 9.017148 8.859164 9.393981 7.969155 7.656996 33 H 9.012612 8.853689 9.213161 8.514807 8.224699 34 H 7.087205 7.483311 7.617000 6.213258 7.003004 35 H 6.983189 7.317349 7.596937 5.739792 6.448228 36 H 7.399816 7.413266 7.327743 7.880476 7.914641 37 H 3.154647 3.626268 3.159917 4.151041 4.795577 38 H 10.057176 9.645669 10.201833 9.444292 8.657451 39 O 4.549160 5.188248 5.391890 2.805848 4.351452 40 H 5.379534 6.076301 6.275456 3.485963 5.134077 41 H 5.107118 4.460583 5.307685 4.282742 2.700007 21 22 23 24 25 21 H 0.000000 22 H 4.282059 0.000000 23 H 2.473077 2.472573 0.000000 24 H 9.405406 8.029033 9.342088 0.000000 25 H 8.946849 7.634750 8.724363 1.753162 0.000000 26 C 9.242668 9.198279 9.891130 2.879193 3.411802 27 C 9.610865 9.097745 9.921180 2.166414 2.211978 28 H 5.597374 6.136766 5.400079 7.433617 6.054698 29 H 8.072796 7.683525 8.109824 3.803518 2.328835 30 H 4.335160 4.222877 4.608358 5.082879 4.681573 31 H 9.821157 10.116632 10.642810 3.887106 4.293034 32 H 9.652538 9.385029 10.271246 2.750981 3.812803 33 H 9.516462 9.243856 9.851129 3.049404 2.449326 34 H 7.486572 8.140833 8.360228 4.083377 3.879714 35 H 7.499899 8.043891 8.494537 4.021432 4.507258 36 H 7.618298 7.639576 7.492046 6.142109 4.543826 37 H 3.420271 4.169258 3.427842 7.010387 6.098660 38 H 10.678420 9.976323 10.918812 2.414054 2.703430 39 O 5.152282 6.132120 6.438433 7.684618 8.241695 40 H 5.918739 7.015207 7.321947 7.664999 8.349962 41 H 6.059044 5.067408 6.358406 6.465980 7.177173 26 27 28 29 30 26 C 0.000000 27 C 1.527141 0.000000 28 H 7.440841 7.023001 0.000000 29 H 3.829127 2.935921 4.272766 0.000000 30 H 5.287869 5.436005 4.275053 4.290816 0.000000 31 H 1.091164 2.186508 7.915281 4.357760 6.077257 32 H 1.093678 2.153731 8.285503 4.708738 5.681879 33 H 2.147582 1.092869 6.408161 2.269016 5.496559 34 H 2.170968 2.829251 5.713910 3.106794 3.945995 35 H 2.197601 3.415336 6.942756 4.507959 4.037996 36 H 6.107202 5.357857 2.473699 2.452246 4.937654 37 H 7.106742 7.042006 2.481236 4.940789 2.451758 38 H 2.186108 1.091275 7.959647 3.746607 6.461932 39 O 7.302975 8.228726 8.540186 8.388343 4.641152 40 H 7.028512 8.091410 9.019976 8.532409 5.114288 41 H 7.063657 7.650453 8.565511 7.933962 4.370815 31 32 33 34 35 31 H 0.000000 32 H 1.760586 0.000000 33 H 2.468254 3.047570 0.000000 34 H 2.450316 3.059977 2.683833 0.000000 35 H 2.655304 2.447660 3.796690 1.765328 0.000000 36 H 6.486812 7.048686 4.550104 4.795110 6.339056 37 H 7.738035 7.727893 6.760095 5.366863 6.005828 38 H 2.594701 2.476665 1.760085 3.848026 4.294351 39 O 7.898627 7.148655 8.668185 6.469989 5.269568 40 H 7.539608 6.809449 8.571131 6.331225 4.975018 41 H 7.922057 6.738967 8.264146 6.718536 5.540348 36 37 38 39 40 36 H 0.000000 37 H 4.284475 0.000000 38 H 6.131237 8.078734 0.000000 39 O 9.392230 6.276044 9.110875 0.000000 40 H 9.691292 6.873020 8.930818 0.960006 0.000000 41 H 9.181475 6.369008 8.405041 2.589764 3.081910 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3722903 0.1887918 0.1389716 Leave Link 202 at Thu Mar 1 22:54:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7859881862 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027441303 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7832440559 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 392.580 Ang**2 GePol: Cavity volume = 493.820 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146758252 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7685682306 Hartrees. Leave Link 301 at Thu Mar 1 22:54:11 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40779 LenP2D= 87854. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 22:54:13 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:54:14 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000103 0.000067 0.000030 Rot= 1.000000 0.000003 -0.000015 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18640535938 Leave Link 401 at Thu Mar 1 22:54:21 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1940. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2588 625. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 4.60D-14 for 1136 1102. E= -1403.72363597145 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72363597145 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.95D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72366196757 Delta-E= -0.000025996121 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72366196757 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-07 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.71D-04 DE=-2.60D-05 OVMax= 2.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.09D+00 E= -1403.72366311338 Delta-E= -0.000001145814 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72366311338 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 5.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.415D+00 0.639D+00 Coeff: -0.540D-01 0.415D+00 0.639D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=5.10D-05 DE=-1.15D-06 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 1.10D+00 8.38D-01 E= -1403.72366326235 Delta-E= -0.000000148968 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72366326235 IErMin= 4 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.848D-01 0.256D+00 0.826D+00 Coeff: 0.236D-02-0.848D-01 0.256D+00 0.826D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=1.66D-05 DE=-1.49D-07 OVMax= 3.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.10D+00 9.80D-01 9.67D-01 E= -1403.72366329116 Delta-E= -0.000000028816 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72366329116 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.508D-01 0.873D-01 0.341D+00 0.620D+00 Coeff: 0.284D-02-0.508D-01 0.873D-01 0.341D+00 0.620D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=3.12D-06 DE=-2.88D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.10D+00 9.94D-01 9.99D-01 9.56D-01 E= -1403.72366329251 Delta-E= -0.000000001345 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72366329251 IErMin= 6 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-03-0.849D-02-0.267D-02 0.110D-01 0.258D+00 0.741D+00 Coeff: 0.873D-03-0.849D-02-0.267D-02 0.110D-01 0.258D+00 0.741D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.44D-06 DE=-1.35D-09 OVMax= 5.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.10D+00 1.00D+00 1.01D+00 1.05D+00 CP: 9.87D-01 E= -1403.72366329272 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72366329272 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04 0.389D-02-0.121D-01-0.422D-01 0.600D-02 0.279D+00 Coeff-Com: 0.766D+00 Coeff: -0.678D-04 0.389D-02-0.121D-01-0.422D-01 0.600D-02 0.279D+00 Coeff: 0.766D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=9.92D-07 DE=-2.10D-10 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.10D+00 1.00D+00 1.02D+00 1.09D+00 CP: 1.08D+00 8.99D-01 E= -1403.72366329276 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72366329276 IErMin= 8 ErrMin= 4.45D-08 ErrMax= 4.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-04 0.250D-02-0.548D-02-0.210D-01-0.176D-01 0.728D-01 Coeff-Com: 0.348D+00 0.621D+00 Coeff: -0.982D-04 0.250D-02-0.548D-02-0.210D-01-0.176D-01 0.728D-01 Coeff: 0.348D+00 0.621D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=1.99D-07 DE=-3.77D-11 OVMax= 3.85D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72366329 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790419578D+03 PE=-6.846525347931D+03 EE= 2.271242696830D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 9373.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57781108D+02 Leave Link 801 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:07:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40779 LenP2D= 87854. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Thu Mar 1 23:07:50 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:07:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:11:38 2018, MaxMem= 3087007744 cpu: 2740.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.32660621D+00-3.30818899D-01 2.74621970D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000282670 -0.000285077 0.000124777 2 6 -0.000043762 -0.000036729 0.000055638 3 6 0.000002485 0.000037396 0.000026848 4 6 -0.000032039 -0.000075584 0.000094025 5 6 0.000063024 0.000071854 0.000031989 6 6 0.000028754 -0.000042994 0.000100419 7 6 0.000073362 0.000031401 0.000071799 8 8 -0.000194600 -0.000102729 -0.000142272 9 14 -0.000068577 0.000101757 -0.000153350 10 1 0.000034018 -0.000003147 0.000007929 11 6 0.000099337 -0.000129961 0.000125025 12 6 -0.000160199 0.000099799 -0.000014225 13 6 0.000032308 0.000005910 -0.000049193 14 6 0.000082770 -0.000020870 -0.000046728 15 6 0.000041519 -0.000001752 -0.000038324 16 6 0.000139863 -0.000054455 -0.000038096 17 6 0.000098146 -0.000033926 -0.000029362 18 6 0.000147423 -0.000060043 -0.000026794 19 1 0.000006425 -0.000001234 -0.000004373 20 1 0.000000519 0.000001711 -0.000003277 21 1 0.000014676 -0.000006147 -0.000003220 22 1 0.000008576 -0.000003288 -0.000001963 23 1 0.000015793 -0.000007297 -0.000002585 24 1 -0.000022198 0.000005515 0.000001607 25 1 -0.000016628 0.000012498 -0.000002093 26 6 0.000049209 0.000024376 0.000036420 27 6 -0.000010928 0.000175596 -0.000038529 28 1 0.000009705 0.000004855 0.000005257 29 1 -0.000000271 0.000005310 -0.000000760 30 1 -0.000005148 -0.000010737 0.000009496 31 1 0.000012722 0.000011184 0.000002377 32 1 -0.000005349 -0.000005230 0.000009737 33 1 0.000008103 0.000024182 -0.000010460 34 1 0.000021319 0.000005048 0.000001686 35 1 0.000022963 -0.000021745 0.000023453 36 1 0.000007793 0.000010753 0.000000354 37 1 0.000003046 -0.000006121 0.000010722 38 1 -0.000013036 0.000021863 -0.000004782 39 8 -0.000160765 0.000237356 -0.000125479 40 1 -0.000014109 0.000018323 -0.000003734 41 1 0.000006422 0.000002379 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285077 RMS 0.000072214 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:11:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 300 Point Number: 131 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.913272 -0.164685 -1.207152 2 6 1.894728 -0.371097 0.614090 3 6 3.001254 -0.758232 1.371007 4 6 0.684442 -0.144541 1.268151 5 6 2.897600 -0.916715 2.744767 6 6 0.575756 -0.312347 2.642675 7 6 1.683136 -0.696434 3.383401 8 8 -1.259184 -0.176331 -2.068593 9 14 -2.615276 0.658326 -1.696008 10 1 -0.374462 0.198737 -1.940354 11 6 1.980050 -1.934120 -1.809358 12 6 3.704642 0.132980 -1.625185 13 6 -2.784953 1.063321 0.110651 14 6 -3.298553 0.135797 1.022009 15 6 -2.360239 2.302098 0.595305 16 6 -3.384655 0.438469 2.373531 17 6 -2.436448 2.607839 1.948089 18 6 -2.950981 1.674900 2.837444 19 1 -3.644655 -0.828300 0.666897 20 1 -1.967252 3.044330 -0.092344 21 1 -3.791461 -0.287365 3.066565 22 1 -2.101198 3.572864 2.306517 23 1 -3.018563 1.912045 3.891995 24 1 3.725169 0.812641 -2.478877 25 1 4.220660 0.634851 -0.806616 26 6 3.214217 -2.011364 -2.710563 27 6 4.315686 -1.218421 -2.010444 28 1 1.604394 -0.821291 4.455909 29 1 3.954999 -0.938434 0.889753 30 1 -0.186451 0.168061 0.702226 31 1 3.507020 -3.045611 -2.898279 32 1 2.995729 -1.552784 -3.679118 33 1 4.629330 -1.760402 -1.114762 34 1 2.085872 -2.601452 -0.952231 35 1 1.057816 -2.193083 -2.327991 36 1 3.766068 -1.213876 3.319146 37 1 -0.375259 -0.132366 3.128171 38 1 5.197212 -1.093742 -2.641514 39 8 -3.864268 -0.326959 -2.085050 40 1 -3.730470 -0.934281 -2.816398 41 1 -2.644004 1.927084 -2.455352 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 15.23068 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. Point Number132 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:11:39 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.910548 -0.167382 -1.205937 2 6 0 1.893657 -0.372008 0.615472 3 6 0 3.001326 -0.757342 1.371646 4 6 0 0.683699 -0.146357 1.270426 5 6 0 2.899123 -0.914976 2.745595 6 6 0 0.576471 -0.313365 2.645175 7 6 0 1.684957 -0.695660 3.385153 8 8 0 -1.261967 -0.178008 -2.071166 9 14 0 -2.615992 0.659441 -1.697585 10 1 0 -0.376078 0.193953 -1.940094 11 6 0 1.982563 -1.937172 -1.806341 12 6 0 3.700736 0.135509 -1.625514 13 6 0 -2.784132 1.063468 0.109444 14 6 0 -3.296518 0.135284 1.020829 15 6 0 -2.359203 2.302054 0.594356 16 6 0 -3.381243 0.437144 2.372610 17 6 0 -2.434047 2.607006 1.947402 18 6 0 -2.947377 1.673430 2.836767 19 1 0 -3.642740 -0.828718 0.665563 20 1 0 -1.967127 3.044753 -0.093302 21 1 0 -3.787103 -0.289196 3.065667 22 1 0 -2.098653 3.571908 2.306027 23 1 0 -3.013887 1.909951 3.891526 24 1 0 3.718579 0.815360 -2.479110 25 1 0 4.215979 0.638735 -0.807286 26 6 0 3.215411 -2.010745 -2.709618 27 6 0 4.315427 -1.214073 -2.011437 28 1 0 1.607310 -0.819890 4.457813 29 1 0 3.954803 -0.936844 0.889581 30 1 0 -0.188060 0.164907 0.705072 31 1 0 3.511216 -3.044106 -2.897511 32 1 0 2.993837 -1.553129 -3.677934 33 1 0 4.632247 -1.754821 -1.116128 34 1 0 2.092539 -2.603152 -0.948676 35 1 0 1.060369 -2.200155 -2.323020 36 1 0 3.768446 -1.210722 3.319408 37 1 0 -0.374309 -0.134169 3.131412 38 1 0 5.195552 -1.086741 -2.643919 39 8 0 -3.867319 -0.322629 -2.087329 40 1 0 -3.734572 -0.930168 -2.818675 41 1 0 -2.642296 1.928939 -2.455760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832946 0.000000 3 C 2.860383 1.395426 0.000000 4 C 2.763689 1.394231 2.398947 0.000000 5 C 4.141351 2.417271 1.386733 2.770380 0.000000 6 C 4.078252 2.420353 2.774692 1.389001 2.401402 7 C 4.626887 2.796326 2.406417 2.403398 1.389724 8 O 3.288402 4.148930 5.510377 3.866892 6.407728 9 Si 4.627626 5.172142 6.556045 4.510694 7.255145 10 H 2.428622 3.464524 4.824878 3.397996 5.823431 11 C 1.870248 2.884930 3.539700 3.789533 4.754481 12 C 1.863481 2.923206 3.204579 4.191471 4.566476 13 C 5.028443 4.919183 6.195162 3.851935 6.569849 14 C 5.671299 5.230638 6.370455 3.997968 6.516428 15 C 5.250709 5.023730 6.220881 3.963715 6.528943 16 C 6.416736 5.618436 6.570077 4.251945 6.435087 17 C 6.042871 5.420109 6.418225 4.214219 6.440821 18 C 6.582665 5.705573 6.591077 4.353132 6.394507 19 H 5.897363 5.555428 6.681861 4.421487 6.865125 20 H 5.156757 5.204063 6.425538 4.366900 6.886159 21 H 7.122126 6.187192 7.012249 4.819892 6.723069 22 H 6.510751 5.860971 6.754648 4.758093 6.730759 23 H 7.385764 6.326440 7.046065 4.977018 6.652598 24 H 2.419861 3.783732 4.220921 4.918782 5.564452 25 H 2.474623 2.904999 2.858698 4.172560 4.095252 26 C 2.713247 3.935571 4.274759 5.072106 5.573159 27 C 2.743689 3.670789 3.657966 5.009999 4.972397 28 H 5.709272 3.878940 3.386978 3.386169 2.146977 29 H 3.026921 2.154646 1.083386 3.386744 2.135352 30 H 2.857714 2.151708 3.386303 1.084654 3.854942 31 H 3.701230 4.700815 4.869803 5.810637 6.062384 32 H 3.033905 4.586806 5.111907 5.639328 6.455845 33 H 3.152090 3.522853 3.137497 4.886085 4.315318 34 H 2.456070 2.732054 3.101097 3.597928 4.141033 35 H 2.470394 3.559667 4.415833 4.156058 5.542884 36 H 5.001909 3.395518 2.141915 3.853163 1.082797 37 H 4.902476 3.395613 3.857464 2.140747 3.387310 38 H 3.701927 4.694357 4.587799 6.046755 5.860884 39 O 5.846768 6.363679 7.702712 5.658387 8.336232 40 H 5.920317 6.616787 7.934796 6.070933 8.658362 41 H 5.165753 5.941522 7.329094 5.408656 8.114756 6 7 8 9 10 6 C 0.000000 7 C 1.386528 0.000000 8 O 5.063798 6.222841 0.000000 9 Si 5.477019 6.794755 1.635319 0.000000 10 H 4.710565 5.779060 0.969709 2.300588 0.000000 11 C 4.942655 5.346170 3.700238 5.282134 3.181630 12 C 5.310491 5.464521 4.992527 6.338829 4.089351 13 C 4.429362 5.813567 2.934844 1.859264 3.279541 14 C 4.223722 5.576342 3.714564 2.850901 4.159265 15 C 4.434462 5.755872 3.802584 2.831451 3.847118 16 C 4.037456 5.289128 4.961541 4.147471 5.262089 17 C 4.251902 5.471830 5.027819 4.136671 5.017040 18 C 4.049885 5.231810 5.509649 4.658147 5.623063 19 H 4.688943 5.983162 3.685266 2.975449 4.301905 20 H 5.024550 6.279177 3.846478 2.946942 3.750886 21 H 4.383854 5.496428 5.725009 4.995997 6.076691 22 H 4.729340 5.804511 5.824237 4.977853 5.692749 23 H 4.403089 5.396736 6.556103 5.741102 6.626499 24 H 6.115976 6.388144 5.095001 6.384503 4.176469 25 H 5.106075 5.075748 5.680876 6.889767 4.750586 26 C 6.206360 6.420122 4.879903 6.493024 4.283882 27 C 6.039462 6.025886 5.673122 7.187011 4.898759 28 H 2.145892 1.082618 7.160470 7.610100 6.774579 29 H 3.857974 3.382048 6.046201 7.239952 5.295497 30 H 2.139451 3.381065 2.996392 3.451403 2.651999 31 H 6.840398 6.951424 5.628556 7.259392 5.149051 32 H 6.882034 7.234336 4.752319 6.347238 4.174771 33 H 5.716163 5.483600 6.175775 7.661836 5.436907 34 H 4.522981 4.752549 4.288825 5.777166 3.860153 35 H 5.336393 5.936064 3.089621 4.699371 2.818114 36 H 3.383570 2.147216 7.445122 8.332394 6.841970 37 H 1.082829 2.149473 5.277942 5.382766 5.082110 38 H 7.064598 6.987627 6.546250 8.060082 5.760087 39 O 6.491837 7.804805 2.609413 1.637737 3.532322 40 H 6.987073 8.240981 2.690407 2.243863 3.648978 41 H 6.434899 7.728512 2.548028 1.478900 2.900316 11 12 13 14 15 11 C 0.000000 12 C 2.698301 0.000000 13 C 5.949408 6.776777 0.000000 14 C 6.336928 7.480956 1.398101 0.000000 15 C 6.525742 6.807687 1.396352 2.399027 0.000000 16 C 7.202182 8.138207 2.422961 1.387663 2.772118 17 C 7.365228 7.517286 2.425523 2.777014 1.389003 18 C 7.674581 8.153193 2.799463 2.405290 2.401983 19 H 6.243637 7.752768 2.151010 1.084151 3.384416 20 H 6.584386 6.552561 2.152695 3.387267 1.085449 21 H 7.729251 8.846202 3.402191 2.145278 3.854978 22 H 7.994864 7.803766 3.403988 3.859664 2.147146 23 H 8.498856 8.869754 3.882456 3.386771 3.384329 24 H 3.323071 1.091395 7.003386 7.869159 6.971074 25 H 3.552682 1.090049 7.072647 7.748101 6.925622 26 C 1.530110 2.453004 7.307011 7.805568 7.784137 27 C 2.450957 1.532368 7.751713 8.304041 7.981477 28 H 6.374069 6.504005 6.460658 6.064053 6.356575 29 H 3.486887 2.745942 7.072701 7.331326 7.102414 30 H 3.929062 4.533788 2.811010 3.124595 3.048527 31 H 2.180077 3.429847 8.096009 8.473911 8.673891 32 H 2.161718 2.750206 7.387540 8.031045 7.859385 33 H 2.744171 2.168072 8.027918 8.426411 8.262225 34 H 1.091427 3.247257 6.192386 6.357667 6.801471 35 H 1.089293 3.593520 5.598956 5.968088 6.361953 36 H 5.476350 5.125346 7.642780 7.550425 7.570573 37 H 5.760822 6.269534 4.046464 3.614758 4.038766 38 H 3.427546 2.183007 8.710899 9.329469 8.890707 39 O 6.075098 7.595961 2.814315 3.193140 4.044108 40 H 5.892751 7.605466 3.667670 4.008600 4.897722 41 H 6.062827 6.643776 2.710983 3.966343 3.085866 16 17 18 19 20 16 C 0.000000 17 C 2.405469 0.000000 18 C 1.389994 1.387819 0.000000 19 H 2.141214 3.861120 3.385026 0.000000 20 H 3.857469 2.138716 3.380343 4.288045 0.000000 21 H 1.082876 3.386631 2.146960 2.464229 4.940305 22 H 3.387657 1.082653 2.146215 4.943768 2.460075 23 H 2.147374 2.145162 1.082997 4.278153 4.273445 24 H 8.607538 7.788376 8.569119 8.171963 6.556640 25 H 8.238334 7.462254 8.103294 8.129093 6.673043 26 C 8.679691 8.656086 9.072788 7.734550 7.698173 27 C 9.010278 8.707953 9.197340 8.405191 7.828622 28 H 5.551024 5.863305 5.439633 6.476439 6.958787 29 H 7.609519 7.382090 7.631851 7.601614 7.203363 30 H 3.612647 3.542837 3.799157 3.594950 3.477930 31 H 9.348758 9.526511 9.841266 8.293523 8.657370 32 H 9.011766 8.855115 9.388825 7.964603 7.655148 33 H 9.010662 8.851173 9.210265 8.515134 8.223979 34 H 7.087781 7.484852 7.617052 6.216737 7.007953 35 H 6.980846 7.318213 7.595399 5.738615 6.453406 36 H 7.397969 7.411367 7.324859 7.881275 7.915331 37 H 3.153384 3.627456 3.158308 4.152764 4.800145 38 H 10.052323 9.640269 10.196262 9.441115 8.653258 39 O 4.550228 5.188072 5.392334 2.808019 4.350418 40 H 5.379946 6.076056 6.275541 3.486924 5.133373 41 H 5.107313 4.459930 5.307466 4.283482 2.698537 21 22 23 24 25 21 H 0.000000 22 H 4.282061 0.000000 23 H 2.473086 2.472562 0.000000 24 H 9.396800 8.020990 9.333233 0.000000 25 H 8.939247 7.626978 8.715835 1.753169 0.000000 26 C 9.238660 9.195759 9.886916 2.879789 3.411707 27 C 9.606423 9.093213 9.915812 2.166459 2.211960 28 H 5.596373 6.136141 5.397052 7.433196 6.054255 29 H 8.067955 7.679811 8.104231 3.804485 2.330240 30 H 4.328017 4.221503 4.602605 5.081725 4.680523 31 H 9.819088 10.115290 10.640051 3.887614 4.292907 32 H 9.646493 9.381219 10.265593 2.751758 3.812941 33 H 9.514249 9.240682 9.847361 3.049318 2.449035 34 H 7.485956 8.141902 8.358902 4.083193 3.877991 35 H 7.495845 8.045136 8.491944 4.022907 4.507174 36 H 7.615768 7.636972 7.487721 6.142500 4.544268 37 H 3.416946 4.170087 3.423970 7.009372 6.097660 38 H 10.673497 9.970477 10.912704 2.413835 2.703711 39 O 5.153729 6.131654 6.438902 7.680778 8.240293 40 H 5.919382 7.014806 7.322052 7.662352 8.349754 41 H 6.059444 5.066509 6.358182 6.457656 7.170636 26 27 28 29 30 26 C 0.000000 27 C 1.527147 0.000000 28 H 7.441518 7.024277 0.000000 29 H 3.828080 2.936462 4.272783 0.000000 30 H 5.289346 5.437131 4.275072 4.290829 0.000000 31 H 1.091165 2.186528 7.916615 4.356534 6.079557 32 H 1.093683 2.153781 8.285558 4.708021 5.682153 33 H 2.147588 1.092868 6.410395 2.269557 5.498862 34 H 2.170876 2.828468 5.713632 3.102225 3.949451 35 H 2.197621 3.415383 6.941467 4.504943 4.039979 36 H 6.106966 5.358834 2.473707 2.452304 4.937717 37 H 7.108112 7.043344 2.481202 4.940779 2.451787 38 H 2.186106 1.091269 7.961237 3.748007 6.462634 39 O 7.307670 8.231510 8.547380 8.391951 4.644582 40 H 7.034330 8.095351 9.027465 8.536843 5.117981 41 H 7.063871 7.647604 8.568121 7.932574 4.373322 31 32 33 34 35 31 H 0.000000 32 H 1.760612 0.000000 33 H 2.468257 3.047609 0.000000 34 H 2.450519 3.060022 2.682876 0.000000 35 H 2.654985 2.448006 3.796475 1.765390 0.000000 36 H 6.486721 7.048408 4.551502 4.792084 6.336375 37 H 7.740346 7.728198 6.762670 5.369203 6.006449 38 H 2.594721 2.476743 1.760054 3.847342 4.294462 39 O 7.906049 7.149798 8.673928 6.482070 5.278519 40 H 7.548271 6.811600 8.578018 6.344368 4.984978 41 H 7.924142 6.736802 8.263394 6.725312 5.547681 36 37 38 39 40 36 H 0.000000 37 H 4.284475 0.000000 38 H 6.132966 8.079925 0.000000 39 O 9.398213 6.282666 9.112041 0.000000 40 H 9.697941 6.879572 8.933206 0.959996 0.000000 41 H 9.181920 6.373121 8.400095 2.589591 3.082088 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3719954 0.1888991 0.1389833 Leave Link 202 at Thu Mar 1 23:11:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7734144950 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027442158 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7706702792 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 392.571 Ang**2 GePol: Cavity volume = 493.837 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146810746 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7559892047 Hartrees. Leave Link 301 at Thu Mar 1 23:11:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 23:11:42 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:11:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000104 0.000063 0.000037 Rot= 1.000000 0.000005 -0.000016 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18642767599 Leave Link 401 at Thu Mar 1 23:11:50 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3406. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2093 1634. Iteration 1 A^-1*A deviation from unit magnitude is 1.45D-14 for 2849. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-14 for 1225 1103. E= -1403.72365926550 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72365926550 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.14D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72368618697 Delta-E= -0.000026921474 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72368618697 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.110D+01 Coeff: -0.973D-01 0.110D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.74D-04 DE=-2.69D-05 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.09D+00 E= -1403.72368730813 Delta-E= -0.000001121155 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72368730813 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 6.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.495D+00 0.568D+00 Coeff: -0.628D-01 0.495D+00 0.568D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=6.76D-05 DE=-1.12D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.10D+00 7.28D-01 E= -1403.72368757837 Delta-E= -0.000000270241 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72368757837 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-03-0.726D-01 0.169D+00 0.903D+00 Coeff: 0.939D-03-0.726D-01 0.169D+00 0.903D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=1.98D-05 DE=-2.70D-07 OVMax= 4.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.10D+00 8.46D-01 1.05D+00 E= -1403.72368760412 Delta-E= -0.000000025755 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72368760412 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.549D-01 0.558D-01 0.416D+00 0.580D+00 Coeff: 0.298D-02-0.549D-01 0.558D-01 0.416D+00 0.580D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.25D-08 MaxDP=3.75D-06 DE=-2.58D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.49D-08 CP: 1.00D+00 1.10D+00 8.60D-01 1.08D+00 8.92D-01 E= -1403.72368760661 Delta-E= -0.000000002488 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72368760661 IErMin= 6 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.121D-01-0.483D-03 0.384D-01 0.218D+00 0.755D+00 Coeff: 0.108D-02-0.121D-01-0.483D-03 0.384D-01 0.218D+00 0.755D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.43D-06 DE=-2.49D-09 OVMax= 5.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.10D+00 8.66D-01 1.09D+00 9.56D-01 CP: 1.03D+00 E= -1403.72368760681 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72368760681 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.312D-02-0.713D-02-0.420D-01-0.452D-02 0.283D+00 Coeff-Com: 0.768D+00 Coeff: -0.114D-04 0.312D-02-0.713D-02-0.420D-01-0.452D-02 0.283D+00 Coeff: 0.768D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.17D-06 DE=-1.98D-10 OVMax= 3.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.10D+00 8.67D-01 1.10D+00 9.98D-01 CP: 1.13D+00 8.87D-01 E= -1403.72368760692 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 5.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72368760692 IErMin= 8 ErrMin= 5.66D-08 ErrMax= 5.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.270D-02-0.356D-02-0.251D-01-0.228D-01 0.719D-01 Coeff-Com: 0.371D+00 0.606D+00 Coeff: -0.104D-03 0.270D-02-0.356D-02-0.251D-01-0.228D-01 0.719D-01 Coeff: 0.371D+00 0.606D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=2.51D-07 DE=-1.12D-10 OVMax= 4.77D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72368761 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0035 KE= 1.398790162524D+03 PE=-6.846499014600D+03 EE= 2.271229175264D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 9370.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57842033D+02 Leave Link 801 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:24:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:24:58 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87855. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Thu Mar 1 23:25:17 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:25:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:29:06 2018, MaxMem= 3087007744 cpu: 2737.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.33201890D+00-3.31442473D-01 2.77818667D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000281827 -0.000291208 0.000129414 2 6 -0.000043430 -0.000036457 0.000056011 3 6 0.000002939 0.000034984 0.000027013 4 6 -0.000031242 -0.000072366 0.000095277 5 6 0.000062377 0.000069860 0.000032303 6 6 0.000030374 -0.000039967 0.000101276 7 6 0.000073732 0.000031912 0.000072505 8 8 -0.000014630 -0.000040729 -0.000109702 9 14 -0.000065777 0.000097792 -0.000151120 10 1 -0.000145101 -0.000060102 -0.000029353 11 6 0.000102130 -0.000129042 0.000124478 12 6 -0.000163623 0.000099629 -0.000015700 13 6 0.000034165 0.000005624 -0.000050055 14 6 0.000082790 -0.000020463 -0.000047612 15 6 0.000043027 -0.000001669 -0.000037979 16 6 0.000138619 -0.000053311 -0.000038414 17 6 0.000098197 -0.000033622 -0.000028995 18 6 0.000145774 -0.000059851 -0.000027502 19 1 0.000006487 -0.000001160 -0.000004590 20 1 0.000000558 0.000001461 -0.000003139 21 1 0.000014471 -0.000006703 -0.000002642 22 1 0.000008711 -0.000003318 -0.000001799 23 1 0.000015867 -0.000007248 -0.000001688 24 1 -0.000022792 0.000005350 0.000001668 25 1 -0.000017466 0.000012418 -0.000002244 26 6 0.000048125 0.000024630 0.000035874 27 6 -0.000013422 0.000175532 -0.000040014 28 1 0.000009974 0.000004939 0.000005711 29 1 0.000000076 0.000005077 -0.000000762 30 1 -0.000005315 -0.000010574 0.000008944 31 1 0.000012804 0.000011660 0.000002478 32 1 -0.000005480 -0.000005476 0.000010071 33 1 0.000008178 0.000024450 -0.000010331 34 1 0.000021793 0.000003839 0.000003186 35 1 0.000021456 -0.000022774 0.000022809 36 1 0.000008591 0.000010484 0.000000803 37 1 0.000002853 -0.000005778 0.000011061 38 1 -0.000013137 0.000022557 -0.000005272 39 8 -0.000163228 0.000243349 -0.000116428 40 1 -0.000013926 0.000008833 -0.000013354 41 1 0.000006326 0.000007437 -0.000002186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291208 RMS 0.000070714 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:29:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 300 Point Number: 132 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.910548 -0.167382 -1.205937 2 6 1.893657 -0.372008 0.615472 3 6 3.001326 -0.757342 1.371646 4 6 0.683699 -0.146357 1.270426 5 6 2.899123 -0.914976 2.745595 6 6 0.576471 -0.313365 2.645175 7 6 1.684957 -0.695660 3.385153 8 8 -1.261967 -0.178008 -2.071166 9 14 -2.615992 0.659441 -1.697585 10 1 -0.376078 0.193953 -1.940094 11 6 1.982563 -1.937172 -1.806341 12 6 3.700736 0.135509 -1.625514 13 6 -2.784132 1.063468 0.109444 14 6 -3.296518 0.135284 1.020829 15 6 -2.359203 2.302054 0.594356 16 6 -3.381243 0.437144 2.372610 17 6 -2.434047 2.607006 1.947402 18 6 -2.947377 1.673430 2.836767 19 1 -3.642740 -0.828718 0.665563 20 1 -1.967127 3.044753 -0.093302 21 1 -3.787103 -0.289196 3.065667 22 1 -2.098653 3.571908 2.306027 23 1 -3.013887 1.909951 3.891526 24 1 3.718579 0.815360 -2.479110 25 1 4.215979 0.638735 -0.807286 26 6 3.215411 -2.010745 -2.709618 27 6 4.315427 -1.214073 -2.011437 28 1 1.607310 -0.819890 4.457813 29 1 3.954803 -0.936844 0.889581 30 1 -0.188060 0.164907 0.705072 31 1 3.511216 -3.044106 -2.897511 32 1 2.993837 -1.553129 -3.677934 33 1 4.632247 -1.754821 -1.116128 34 1 2.092539 -2.603152 -0.948676 35 1 1.060369 -2.200155 -2.323020 36 1 3.768446 -1.210722 3.319408 37 1 -0.374309 -0.134169 3.131412 38 1 5.195552 -1.086741 -2.643919 39 8 -3.867319 -0.322629 -2.087329 40 1 -3.734572 -0.930168 -2.818675 41 1 -2.642296 1.928939 -2.455760 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 15.34712 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. Point Number133 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:29:06 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.907794 -0.170055 -1.204760 2 6 0 1.892552 -0.372916 0.616844 3 6 0 3.001366 -0.756488 1.372261 4 6 0 0.682940 -0.148151 1.272716 5 6 0 2.900638 -0.913273 2.746403 6 6 0 0.577202 -0.314353 2.647698 7 6 0 1.686795 -0.694881 3.386913 8 8 0 -1.264591 -0.179730 -2.073430 9 14 0 -2.616691 0.660517 -1.699166 10 1 0 -0.378579 0.190830 -1.942764 11 6 0 1.985127 -1.940241 -1.803251 12 6 0 3.696793 0.137999 -1.625819 13 6 0 -2.783357 1.063624 0.108202 14 6 0 -3.294522 0.134787 1.019618 15 6 0 -2.358159 2.302001 0.593379 16 6 0 -3.377836 0.435823 2.371662 17 6 0 -2.431621 2.606161 1.946689 18 6 0 -2.943759 1.671955 2.836065 19 1 0 -3.640864 -0.829121 0.664202 20 1 0 -1.966960 3.045155 -0.094277 21 1 0 -3.782702 -0.291048 3.064750 22 1 0 -2.096029 3.570919 2.305516 23 1 0 -3.009137 1.907829 3.891044 24 1 0 3.711920 0.818059 -2.479299 25 1 0 4.211265 0.642578 -0.807938 26 6 0 3.216589 -2.010135 -2.708658 27 6 0 4.315156 -1.209711 -2.012475 28 1 0 1.610270 -0.818465 4.459730 29 1 0 3.954567 -0.935301 0.889370 30 1 0 -0.189673 0.161727 0.707893 31 1 0 3.515421 -3.042591 -2.896737 32 1 0 2.991880 -1.553509 -3.676726 33 1 0 4.635246 -1.749212 -1.117576 34 1 0 2.099404 -2.604772 -0.944994 35 1 0 1.062961 -2.207406 -2.317856 36 1 0 3.770834 -1.207600 3.319630 37 1 0 -0.373326 -0.135932 3.134705 38 1 0 5.193818 -1.079673 -2.646437 39 8 0 -3.870373 -0.318300 -2.089541 40 1 0 -3.739147 -0.925686 -2.821330 41 1 0 -2.640196 1.930770 -2.456262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832929 0.000000 3 C 2.860217 1.395439 0.000000 4 C 2.763808 1.394220 2.398976 0.000000 5 C 4.141232 2.417280 1.386721 2.770442 0.000000 6 C 4.078324 2.420318 2.774670 1.389020 2.401417 7 C 4.626850 2.796297 2.406391 2.403428 1.389735 8 O 3.289180 4.152403 5.513967 3.871766 6.412333 9 Si 4.626580 5.173506 6.557754 4.513712 7.258156 10 H 2.429482 3.468060 4.828129 3.403093 5.827572 11 C 1.870221 2.884776 3.538062 3.790626 4.753122 12 C 1.863520 2.923330 3.205029 4.191265 4.566767 13 C 5.025209 4.917977 6.194649 3.852234 6.570847 14 C 5.666117 5.227402 6.368433 3.995537 6.516151 15 C 5.248115 5.022377 6.219768 3.963966 6.529046 16 C 6.410598 5.613416 6.566173 4.247188 6.432708 17 C 6.039001 5.416813 6.415195 4.212002 6.438862 18 C 6.577145 5.700557 6.586697 4.348540 6.391278 19 H 5.891943 5.552393 6.680258 4.419195 6.865412 20 H 5.156012 5.204300 6.425534 4.368964 6.887099 21 H 7.115131 6.181218 7.007477 4.813913 6.719787 22 H 6.507498 5.857835 6.751360 4.756136 6.728228 23 H 7.379772 6.320502 7.040526 4.971331 6.647877 24 H 2.419854 3.783467 4.221208 4.917917 5.564499 25 H 2.474635 2.904765 2.859109 4.171744 4.095333 26 C 2.713033 3.936054 4.274559 5.073234 5.573206 27 C 2.743844 3.671859 3.658946 5.011226 4.973495 28 H 5.709239 3.878913 3.386954 3.386195 2.146981 29 H 3.026593 2.154635 1.083397 3.386754 2.135374 30 H 2.857917 2.151696 3.386330 1.084667 3.855018 31 H 3.701177 4.701715 4.869791 5.812493 6.062754 32 H 3.033118 4.586618 5.111517 5.639434 6.455603 33 H 3.152830 3.524879 3.139164 4.888519 4.317174 34 H 2.456021 2.731905 3.098283 3.599944 4.138786 35 H 2.470531 3.558938 4.413563 4.156580 5.540627 36 H 5.001753 3.395540 2.141922 3.853230 1.082801 37 H 4.902615 3.395584 3.857441 2.140759 3.387312 38 H 3.701864 4.695409 4.589251 6.047770 5.862515 39 O 5.847394 6.367010 7.706937 5.662718 8.341878 40 H 5.922180 6.621377 7.940362 6.076235 8.665250 41 H 5.163713 5.941108 7.328449 5.410215 8.115242 6 7 8 9 10 6 C 0.000000 7 C 1.386520 0.000000 8 O 5.069455 6.228275 0.000000 9 Si 5.481474 6.798919 1.635317 0.000000 10 H 4.716043 5.784091 0.969230 2.299803 0.000000 11 C 4.943349 5.345813 3.705815 5.286918 3.185598 12 C 5.310312 5.464546 4.991657 6.335494 4.088019 13 C 4.431842 5.815888 2.934637 1.859261 3.278900 14 C 4.224053 5.577271 3.713016 2.850901 4.157111 15 C 4.436426 5.757324 3.803518 2.831443 3.848090 16 C 4.035008 5.287694 4.960197 4.147466 5.260213 17 C 4.251333 5.471058 5.028370 4.136671 5.017634 18 C 4.046984 5.229473 5.509219 4.658144 5.622374 19 H 4.689491 5.984574 3.682800 2.975478 4.298730 20 H 5.027672 6.281439 3.848409 2.946916 3.753269 21 H 4.379868 5.493839 5.723126 4.995994 6.074163 22 H 4.728488 5.803122 5.825275 4.977852 5.694078 23 H 4.398390 5.392590 6.555631 5.741103 6.625801 24 H 6.115138 6.387688 5.091756 6.378459 4.172944 25 H 5.105247 5.075285 5.680023 6.885898 4.749586 26 C 6.207462 6.420759 4.882097 6.494506 4.284398 27 C 6.040792 6.027165 5.674342 7.186544 4.898726 28 H 2.145884 1.082620 7.166239 7.614893 6.779832 29 H 3.857963 3.382057 6.048858 7.240759 5.297670 30 H 2.139530 3.381132 3.001300 3.454439 2.657539 31 H 6.842307 6.952688 5.632258 7.262918 5.150564 32 H 6.882188 7.234327 4.751355 6.345764 4.172449 33 H 5.718726 5.485927 6.179402 7.663918 5.439038 34 H 4.524439 4.752194 4.297751 5.785537 3.866696 35 H 5.336322 5.934752 3.096565 4.706123 2.823166 36 H 3.383588 2.147237 7.449639 8.335386 6.845876 37 H 1.082827 2.149450 5.284027 5.388258 5.087975 38 H 7.065884 6.989176 6.545937 8.057893 5.758554 39 O 6.497874 7.811240 2.609513 1.637741 3.531768 40 H 6.993916 8.248418 2.690582 2.243925 3.648549 41 H 6.437595 7.730432 2.548149 1.478948 2.899308 11 12 13 14 15 11 C 0.000000 12 C 2.698214 0.000000 13 C 5.951075 6.771702 0.000000 14 C 6.336326 7.475081 1.398109 0.000000 15 C 6.527218 6.802219 1.396341 2.399015 0.000000 16 C 7.199788 8.131355 2.422972 1.387655 2.772120 17 C 7.364746 7.510799 2.425526 2.777004 1.389014 18 C 7.672362 8.146065 2.799471 2.405287 2.401984 19 H 6.242971 7.747304 2.151032 1.084155 3.384416 20 H 6.587393 6.547921 2.152665 3.387245 1.085443 21 H 7.725614 8.839025 3.402206 2.145278 3.854983 22 H 7.994416 7.797251 3.403989 3.859654 2.147156 23 H 8.495605 8.862143 3.882468 3.386771 3.384337 24 H 3.323714 1.091393 6.996005 7.861267 6.963425 25 H 3.552082 1.090051 7.066918 7.741747 6.919154 26 C 1.530080 2.453082 7.306302 7.803544 7.783044 27 C 2.450812 1.532383 7.749465 8.301112 7.978453 28 H 6.373682 6.504022 6.463901 6.066304 6.358805 29 H 3.484079 2.746743 7.071460 7.328802 7.100580 30 H 3.931141 4.533364 2.810738 3.120575 3.048970 31 H 2.180066 3.429910 8.097238 8.474013 8.674359 32 H 2.161717 2.750331 7.384336 8.026509 7.856314 33 H 2.744043 2.168080 8.028092 8.426048 8.261199 34 H 1.091452 3.246223 6.197395 6.360764 6.805356 35 H 1.089306 3.594010 5.601746 5.967601 6.365068 36 H 5.474433 5.125777 7.643897 7.550584 7.570620 37 H 5.762051 6.269250 4.050544 3.616665 4.042451 38 H 3.427424 2.182996 8.707301 9.325599 8.886196 39 O 6.082724 7.595080 2.814496 3.194333 4.043616 40 H 5.901959 7.606173 3.667839 4.009386 4.897482 41 H 6.066693 6.637853 2.710887 3.966792 3.085071 16 17 18 19 20 16 C 0.000000 17 C 2.405471 0.000000 18 C 1.390005 1.387810 0.000000 19 H 2.141188 3.861115 3.385015 0.000000 20 H 3.857465 2.138731 3.380344 4.288037 0.000000 21 H 1.082880 3.386635 2.146975 2.464198 4.940306 22 H 3.387659 1.082653 2.146204 4.943762 2.460101 23 H 2.147385 2.145159 1.083001 4.278141 4.273457 24 H 8.598986 7.780088 8.560392 8.164450 6.549653 25 H 8.230860 7.454633 8.095230 8.123363 6.667244 26 C 8.676336 8.653596 9.069269 7.732764 7.698059 27 C 9.006140 8.703727 9.192616 8.402839 7.826132 28 H 5.551078 5.863473 5.438535 6.479240 6.961545 29 H 7.605347 7.378568 7.627209 7.599510 7.202504 30 H 3.606611 3.540650 3.794061 3.590879 3.480860 31 H 9.347320 9.525465 9.839359 8.294104 8.658576 32 H 9.006316 8.850990 9.383597 7.960005 7.653217 33 H 9.008809 8.848707 9.207442 8.515592 8.223273 34 H 7.088412 7.486377 7.617106 6.220380 7.012896 35 H 6.978461 7.319076 7.593824 5.737448 6.458647 36 H 7.396145 7.409466 7.321983 7.882119 7.915994 37 H 3.152176 3.628640 3.156702 4.154599 4.804717 38 H 10.047452 9.634807 10.190656 9.437940 8.648957 39 O 4.551223 5.187835 5.392711 2.810110 4.349355 40 H 5.380653 6.075984 6.275867 3.488255 5.132742 41 H 5.107624 4.459331 5.307340 4.284348 2.697048 21 22 23 24 25 21 H 0.000000 22 H 4.282066 0.000000 23 H 2.473101 2.472556 0.000000 24 H 9.388075 8.012800 9.324241 0.000000 25 H 8.931566 7.619103 8.707209 1.753165 0.000000 26 C 9.234586 9.193151 9.882620 2.880389 3.411598 27 C 9.601951 9.088606 9.910392 2.166488 2.211939 28 H 5.595380 6.135469 5.393978 7.432716 6.053771 29 H 8.063043 7.676015 8.098556 3.805402 2.331620 30 H 4.320837 4.220093 4.596814 5.080492 4.679446 31 H 9.816971 10.113868 10.637222 3.888121 4.292756 32 H 9.640346 9.377303 10.259835 2.752567 3.813089 33 H 9.512095 9.237501 9.843618 3.049214 2.448734 34 H 7.485355 8.142889 8.357513 4.082901 3.876083 35 H 7.491683 8.046355 8.489263 4.024486 4.507114 36 H 7.613208 7.634314 7.483343 6.142829 4.544663 37 H 3.413619 4.170852 3.420016 7.008308 6.096637 38 H 10.668528 9.964523 10.906526 2.413575 2.704004 39 O 5.155109 6.131138 6.439315 7.676874 8.238850 40 H 5.920355 7.014546 7.322411 7.660028 8.349985 41 H 6.059981 5.065642 6.358061 6.448879 7.163723 26 27 28 29 30 26 C 0.000000 27 C 1.527154 0.000000 28 H 7.442186 7.025590 0.000000 29 H 3.826969 2.937011 4.272803 0.000000 30 H 5.290787 5.438265 4.275143 4.290819 0.000000 31 H 1.091165 2.186537 7.917951 4.355242 6.081836 32 H 1.093689 2.153832 8.285593 4.707248 5.682358 33 H 2.147606 1.092869 6.412731 2.270156 5.501261 34 H 2.170762 2.827591 5.713246 3.097363 3.952901 35 H 2.197671 3.415469 6.940056 4.501771 4.041910 36 H 6.106678 5.359817 2.473720 2.452360 4.937797 37 H 7.109502 7.044737 2.481168 4.940767 2.451886 38 H 2.186107 1.091268 7.962892 3.749469 6.463326 39 O 7.312362 8.234284 8.554564 8.395492 4.647969 40 H 7.040667 8.099797 9.035574 8.541816 5.122173 41 H 7.063736 7.644376 8.570630 7.930858 4.375666 31 32 33 34 35 31 H 0.000000 32 H 1.760637 0.000000 33 H 2.468249 3.047655 0.000000 34 H 2.450733 3.060070 2.681840 0.000000 35 H 2.654656 2.448436 3.796292 1.765464 0.000000 36 H 6.486575 7.048080 4.552950 4.788819 6.333517 37 H 7.742694 7.728501 6.765380 5.371546 6.007024 38 H 2.594748 2.476803 1.760028 3.846588 4.294617 39 O 7.913487 7.150902 8.679734 6.494319 5.287592 40 H 7.557495 6.814146 8.585536 6.358352 4.995651 41 H 7.925905 6.734242 8.262349 6.731930 5.554911 36 37 38 39 40 36 H 0.000000 37 H 4.284476 0.000000 38 H 6.134754 8.081172 0.000000 39 O 9.404149 6.289303 9.113143 0.000000 40 H 9.705188 6.886713 8.936004 0.960028 0.000000 41 H 9.182135 6.377214 8.394684 2.589621 3.082257 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3717059 0.1890070 0.1389961 Leave Link 202 at Thu Mar 1 23:29:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7614974982 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027442426 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7587532556 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.53% GePol: Cavity surface area = 392.555 Ang**2 GePol: Cavity volume = 493.848 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146862991 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7440669565 Hartrees. Leave Link 301 at Thu Mar 1 23:29:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40777 LenP2D= 87856. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 23:29:10 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:29:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000100 0.000074 0.000018 Rot= 1.000000 0.000006 -0.000016 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18646478160 Leave Link 401 at Thu Mar 1 23:29:18 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3386. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2016 1720. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 1138 1104. E= -1403.72368483477 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72368483477 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.41D-04 OVMax= 9.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72371043933 Delta-E= -0.000025604561 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72371043933 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.59D-04 DE=-2.56D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1403.72371158214 Delta-E= -0.000001142810 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72371158214 IErMin= 3 ErrMin= 8.97D-06 ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.341D+00 0.705D+00 Coeff: -0.457D-01 0.341D+00 0.705D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=4.34D-05 DE=-1.14D-06 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 1.10D+00 9.86D-01 E= -1403.72371167793 Delta-E= -0.000000095788 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72371167793 IErMin= 4 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.876D-01 0.334D+00 0.751D+00 Coeff: 0.254D-02-0.876D-01 0.334D+00 0.751D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.24D-05 DE=-9.58D-08 OVMax= 3.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.10D+00 1.12D+00 8.91D-01 E= -1403.72371170861 Delta-E= -0.000000030683 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72371170861 IErMin= 5 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.424D-01 0.912D-01 0.244D+00 0.705D+00 Coeff: 0.248D-02-0.424D-01 0.912D-01 0.244D+00 0.705D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=3.02D-06 DE=-3.07D-08 OVMax= 6.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.10D+00 1.14D+00 9.22D-01 1.00D+00 E= -1403.72371170939 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72371170939 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.507D-02-0.890D-02-0.964D-02 0.291D+00 0.732D+00 Coeff: 0.673D-03-0.507D-02-0.890D-02-0.964D-02 0.291D+00 0.732D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.41D-06 DE=-7.71D-10 OVMax= 5.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.10D+00 1.15D+00 9.34D-01 1.11D+00 CP: 9.22D-01 E= -1403.72371170957 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72371170957 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.396D-02-0.143D-01-0.356D-01-0.122D-02 0.252D+00 Coeff-Com: 0.796D+00 Coeff: -0.102D-03 0.396D-02-0.143D-01-0.356D-01-0.122D-02 0.252D+00 Coeff: 0.796D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=8.05D-07 DE=-1.87D-10 OVMax= 1.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.34D-09 CP: 1.00D+00 1.10D+00 1.15D+00 9.39D-01 1.15D+00 CP: 1.02D+00 9.72D-01 E= -1403.72371170959 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72371170959 IErMin= 8 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-04 0.209D-02-0.585D-02-0.155D-01-0.195D-01 0.678D-01 Coeff-Com: 0.346D+00 0.625D+00 Coeff: -0.862D-04 0.209D-02-0.585D-02-0.155D-01-0.195D-01 0.678D-01 Coeff: 0.346D+00 0.625D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=1.65D-07 DE=-2.05D-11 OVMax= 4.63D-07 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72371171 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398790811774D+03 PE=-6.846475963418D+03 EE= 2.271217372977D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Thu Mar 1 23:42:20 2018, MaxMem= 3087007744 cpu: 9327.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:42:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57863082D+02 Leave Link 801 at Thu Mar 1 23:42:22 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:42:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:42:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:42:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:42:23 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40777 LenP2D= 87856. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Thu Mar 1 23:42:43 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 23:42:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 23:46:32 2018, MaxMem= 3087007744 cpu: 2743.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.33362045D+00-3.30696026D-01 2.78298761D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000285517 -0.000284400 0.000120609 2 6 -0.000044014 -0.000035983 0.000055443 3 6 0.000001699 0.000035191 0.000025716 4 6 -0.000030144 -0.000071602 0.000094209 5 6 0.000063916 0.000070215 0.000030832 6 6 0.000029611 -0.000037676 0.000101182 7 6 0.000075562 0.000033523 0.000071642 8 8 -0.000454059 -0.000188016 -0.000190984 9 14 -0.000072162 0.000105226 -0.000156326 10 1 0.000294554 0.000079316 0.000062598 11 6 0.000097394 -0.000134048 0.000130025 12 6 -0.000158501 0.000098979 -0.000013673 13 6 0.000030304 0.000006703 -0.000048420 14 6 0.000080243 -0.000020703 -0.000046792 15 6 0.000041527 -0.000002787 -0.000038757 16 6 0.000138100 -0.000054970 -0.000039409 17 6 0.000098816 -0.000034682 -0.000030225 18 6 0.000146783 -0.000060067 -0.000026430 19 1 0.000005734 -0.000001137 -0.000004035 20 1 0.000000942 0.000002065 -0.000003485 21 1 0.000013819 -0.000004888 -0.000004149 22 1 0.000008138 -0.000003239 -0.000002171 23 1 0.000014638 -0.000007060 -0.000004144 24 1 -0.000020758 0.000005284 0.000001565 25 1 -0.000014986 0.000011627 -0.000002041 26 6 0.000047869 0.000024233 0.000035774 27 6 -0.000010621 0.000177725 -0.000042699 28 1 0.000009165 0.000004750 0.000004475 29 1 -0.000000824 0.000004530 -0.000000924 30 1 -0.000004706 -0.000009277 0.000009938 31 1 0.000011581 0.000010797 0.000001973 32 1 -0.000005545 -0.000005002 0.000009330 33 1 0.000007644 0.000023420 -0.000011385 34 1 0.000019405 0.000008589 -0.000002133 35 1 0.000028039 -0.000018675 0.000026106 36 1 0.000006531 0.000009659 -0.000000222 37 1 0.000003786 -0.000005125 0.000009794 38 1 -0.000014093 0.000020098 -0.000003991 39 8 -0.000152112 0.000221432 -0.000132917 40 1 -0.000013638 0.000031492 0.000010928 41 1 0.000005879 -0.000005515 0.000003173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454059 RMS 0.000087499 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 23:46:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 300 Point Number: 133 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.907794 -0.170055 -1.204760 2 6 1.892552 -0.372916 0.616844 3 6 3.001366 -0.756488 1.372261 4 6 0.682940 -0.148151 1.272716 5 6 2.900638 -0.913273 2.746403 6 6 0.577202 -0.314353 2.647698 7 6 1.686795 -0.694881 3.386913 8 8 -1.264591 -0.179730 -2.073430 9 14 -2.616691 0.660517 -1.699166 10 1 -0.378579 0.190830 -1.942764 11 6 1.985127 -1.940241 -1.803251 12 6 3.696793 0.137999 -1.625819 13 6 -2.783357 1.063624 0.108202 14 6 -3.294522 0.134787 1.019618 15 6 -2.358159 2.302001 0.593379 16 6 -3.377836 0.435823 2.371662 17 6 -2.431621 2.606161 1.946689 18 6 -2.943759 1.671955 2.836065 19 1 -3.640864 -0.829121 0.664202 20 1 -1.966960 3.045155 -0.094277 21 1 -3.782702 -0.291048 3.064750 22 1 -2.096029 3.570919 2.305516 23 1 -3.009137 1.907829 3.891044 24 1 3.711920 0.818059 -2.479299 25 1 4.211265 0.642578 -0.807938 26 6 3.216589 -2.010135 -2.708658 27 6 4.315156 -1.209711 -2.012475 28 1 1.610270 -0.818465 4.459730 29 1 3.954567 -0.935301 0.889370 30 1 -0.189673 0.161727 0.707893 31 1 3.515421 -3.042591 -2.896737 32 1 2.991880 -1.553509 -3.676726 33 1 4.635246 -1.749212 -1.117576 34 1 2.099404 -2.604772 -0.944994 35 1 1.062961 -2.207406 -2.317856 36 1 3.770834 -1.207600 3.319630 37 1 -0.373326 -0.135932 3.134705 38 1 5.193818 -1.079673 -2.646437 39 8 -3.870373 -0.318300 -2.089541 40 1 -3.739147 -0.925686 -2.821330 41 1 -2.640196 1.930770 -2.456262 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11636 NET REACTION COORDINATE UP TO THIS POINT = 15.46348 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. Point Number134 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 23:46:32 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.905143 -0.172823 -1.203496 2 6 0 1.891538 -0.373806 0.618235 3 6 0 3.001441 -0.755701 1.372894 4 6 0 0.682280 -0.149802 1.274988 5 6 0 2.902132 -0.911629 2.747211 6 6 0 0.577958 -0.315208 2.650180 7 6 0 1.688609 -0.694072 3.388633 8 8 0 -1.267518 -0.181244 -2.076397 9 14 0 -2.617396 0.661649 -1.700711 10 1 0 -0.378914 0.183835 -1.938484 11 6 0 1.987662 -1.943299 -1.800212 12 6 0 3.692885 0.140526 -1.626230 13 6 0 -2.782490 1.063773 0.107044 14 6 0 -3.292539 0.134302 1.018454 15 6 0 -2.357106 2.301966 0.592477 16 6 0 -3.374566 0.434552 2.370737 17 6 0 -2.429274 2.605354 1.946035 18 6 0 -2.940285 1.670532 2.835395 19 1 0 -3.638997 -0.829502 0.662857 20 1 0 -1.966781 3.045575 -0.095180 21 1 0 -3.778556 -0.292801 3.063823 22 1 0 -2.093534 3.569985 2.305066 23 1 0 -3.004641 1.905794 3.890568 24 1 0 3.705292 0.820771 -2.479605 25 1 0 4.206567 0.646446 -0.808677 26 6 0 3.217728 -2.009531 -2.707750 27 6 0 4.314841 -1.205374 -2.013562 28 1 0 1.613161 -0.817023 4.461597 29 1 0 3.954345 -0.933919 0.889182 30 1 0 -0.191184 0.158890 0.710810 31 1 0 3.519551 -3.041081 -2.896023 32 1 0 2.989871 -1.553890 -3.675554 33 1 0 4.638171 -1.743594 -1.119057 34 1 0 2.106093 -2.606434 -0.941448 35 1 0 1.065576 -2.214448 -2.312825 36 1 0 3.773136 -1.204635 3.319876 37 1 0 -0.372307 -0.137460 3.137926 38 1 0 5.192035 -1.072672 -2.648986 39 8 0 -3.873277 -0.314134 -2.091746 40 1 0 -3.742767 -0.921826 -2.823335 41 1 0 -2.639094 1.932545 -2.456606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832835 0.000000 3 C 2.859965 1.395435 0.000000 4 C 2.763839 1.394204 2.399002 0.000000 5 C 4.141003 2.417249 1.386695 2.770481 0.000000 6 C 4.078298 2.420274 2.774665 1.389027 2.401440 7 C 4.626688 2.796222 2.406353 2.403419 1.389745 8 O 3.290563 4.156652 5.518298 3.877432 6.417681 9 Si 4.625681 5.174955 6.559517 4.516758 7.261157 10 H 2.425764 3.464495 4.824391 3.400565 5.824177 11 C 1.870150 2.884690 3.536487 3.791768 4.751806 12 C 1.863576 2.923528 3.205630 4.191074 4.567199 13 C 5.022010 4.916755 6.194088 3.852465 6.571728 14 C 5.661032 5.224270 6.366468 3.993208 6.515866 15 C 5.245652 5.021094 6.218714 3.964196 6.529138 16 C 6.404637 5.608614 6.562458 4.242656 6.430464 17 C 6.035312 5.413673 6.412320 4.209864 6.436997 18 C 6.571817 5.695755 6.582525 4.344130 6.388205 19 H 5.886594 5.549457 6.678699 4.417028 6.865686 20 H 5.155410 5.204590 6.425588 4.370964 6.888031 21 H 7.108364 6.175550 7.002991 4.808267 6.716753 22 H 6.504463 5.854885 6.748280 4.754263 6.725848 23 H 7.374017 6.314848 7.035287 4.965896 6.643425 24 H 2.419962 3.783296 4.221660 4.917070 5.564699 25 H 2.474598 2.904540 2.859650 4.170884 4.095545 26 C 2.712776 3.936567 4.274404 5.074376 5.573293 27 C 2.743904 3.672908 3.659959 5.012413 4.974634 28 H 5.709075 3.878836 3.386912 3.386179 2.146978 29 H 3.026185 2.154602 1.083404 3.386753 2.135397 30 H 2.858179 2.151759 3.386397 1.084678 3.855067 31 H 3.701063 4.702637 4.869810 5.814373 6.063156 32 H 3.032334 4.586454 5.111170 5.639530 6.455394 33 H 3.153393 3.526826 3.140802 4.890879 4.319031 34 H 2.455914 2.731900 3.095649 3.602065 4.136696 35 H 2.470570 3.558271 4.411354 4.157172 5.538433 36 H 5.001493 3.395520 2.141914 3.853263 1.082796 37 H 4.902650 3.395540 3.857426 2.140758 3.387321 38 H 3.701733 4.696428 4.590718 6.048731 5.864174 39 O 5.847999 6.370294 7.711061 5.667010 8.347375 40 H 5.923155 6.624962 7.944827 6.080568 8.670972 41 H 5.162650 5.941425 7.328532 5.412254 8.116294 6 7 8 9 10 6 C 0.000000 7 C 1.386504 0.000000 8 O 5.075851 6.234439 0.000000 9 Si 5.485872 6.803020 1.635170 0.000000 10 H 4.713861 5.781310 0.970525 2.301227 0.000000 11 C 4.944081 5.345477 3.711780 5.291712 3.185043 12 C 5.310193 5.464662 4.991171 6.332201 4.083985 13 C 4.434156 5.818038 2.934727 1.859285 3.276530 14 C 4.224374 5.578152 3.711924 2.850924 4.151523 15 C 4.438281 5.758692 3.804790 2.831449 3.847789 16 C 4.032701 5.286363 4.959421 4.147477 5.254158 17 C 4.250759 5.470307 5.029390 4.136682 5.015697 18 C 4.044194 5.227244 5.509349 4.658150 5.617901 19 H 4.690061 5.985949 3.680715 2.975508 4.292082 20 H 5.030663 6.283613 3.850526 2.946886 3.756148 21 H 4.376165 5.491485 5.721854 4.996004 6.066945 22 H 4.727653 5.801801 5.826769 4.977861 5.693298 23 H 4.393908 5.388676 6.555761 5.741103 6.620984 24 H 6.114356 6.387329 5.088757 6.372470 4.168841 25 H 5.104437 5.074891 5.679594 6.882037 4.745219 26 C 6.208586 6.421412 4.884534 6.495999 4.282343 27 C 6.042116 6.028452 5.675871 7.186067 4.895597 28 H 2.145856 1.082618 7.172719 7.619589 6.777250 29 H 3.857966 3.382062 6.052192 7.241627 5.293600 30 H 2.139511 3.381109 3.007110 3.457558 2.656054 31 H 6.844247 6.953971 5.636176 7.266437 5.149272 32 H 6.882337 7.234315 4.750454 6.344294 4.169630 33 H 5.721255 5.488232 6.183413 7.665948 5.436689 34 H 4.526004 4.751950 4.307076 5.793807 3.867162 35 H 5.336320 5.933493 3.103731 4.712845 2.824615 36 H 3.383598 2.147244 7.454883 8.338358 6.842347 37 H 1.082818 2.149429 5.290792 5.393645 5.086571 38 H 7.067151 6.990721 6.545864 8.055701 5.754920 39 O 6.503796 7.817511 2.609191 1.637772 3.532992 40 H 6.999716 8.254711 2.689468 2.243688 3.649788 41 H 6.440581 7.732720 2.548310 1.478859 2.904281 11 12 13 14 15 11 C 0.000000 12 C 2.698218 0.000000 13 C 5.952685 6.766617 0.000000 14 C 6.335758 7.469307 1.398118 0.000000 15 C 6.528724 6.796828 1.396323 2.399011 0.000000 16 C 7.197533 8.124719 2.422969 1.387641 2.772123 17 C 7.364369 7.504485 2.425514 2.777000 1.389018 18 C 7.670287 8.139163 2.799456 2.405278 2.401976 19 H 6.242319 7.741923 2.151051 1.084159 3.384418 20 H 6.590419 6.543336 2.152630 3.387230 1.085441 21 H 7.722192 8.832146 3.402202 2.145266 3.854981 22 H 7.994108 7.790952 3.403977 3.859650 2.147162 23 H 8.492561 8.854835 3.882448 3.386755 3.384325 24 H 3.324440 1.091391 6.988642 7.853489 6.955882 25 H 3.551543 1.090053 7.061135 7.735456 6.912726 26 C 1.530056 2.453203 7.305538 7.801551 7.781984 27 C 2.450675 1.532416 7.747135 8.298197 7.975446 28 H 6.373304 6.504137 6.466937 6.068455 6.360912 29 H 3.481311 2.747742 7.070181 7.326331 7.098830 30 H 3.933421 4.533000 2.810376 3.116673 3.049261 31 H 2.180048 3.430021 8.098393 8.474123 8.674842 32 H 2.161704 2.750455 7.381081 8.021993 7.853271 33 H 2.743911 2.168109 8.028128 8.425651 8.260133 34 H 1.091444 3.245401 6.202258 6.363810 6.809219 35 H 1.089283 3.594450 5.604473 5.967178 6.368165 36 H 5.472554 5.126389 7.644880 7.550699 7.570655 37 H 5.763308 6.268991 4.054403 3.618531 4.045928 38 H 3.427304 2.182964 8.703629 9.321743 8.881711 39 O 6.090138 7.594092 2.814804 3.195574 4.043242 40 H 5.909992 7.605957 3.667678 4.009670 4.897006 41 H 6.071235 6.632859 2.710652 3.966952 3.084299 16 17 18 19 20 16 C 0.000000 17 C 2.405479 0.000000 18 C 1.390019 1.387799 0.000000 19 H 2.141171 3.861116 3.385010 0.000000 20 H 3.857467 2.138751 3.380344 4.288024 0.000000 21 H 1.082875 3.386637 2.146987 2.464176 4.940302 22 H 3.387668 1.082653 2.146196 4.943763 2.460133 23 H 2.147390 2.145144 1.082996 4.278127 4.273459 24 H 8.590656 7.771996 8.551901 8.157024 6.542755 25 H 8.223573 7.447157 8.087367 8.117679 6.661466 26 C 8.673114 8.651215 9.065895 7.730986 7.697971 27 C 9.002133 8.699605 9.188039 8.400478 7.823652 28 H 5.551176 5.863617 5.437494 6.481956 6.964186 29 H 7.601358 7.375227 7.622784 7.597432 7.201741 30 H 3.600731 3.538363 3.788995 3.587009 3.483578 31 H 9.345996 9.524509 9.837578 8.294668 8.659789 32 H 9.000977 8.846960 9.378492 7.955403 7.651311 33 H 9.007049 8.846294 9.204724 8.516002 8.222521 34 H 7.089132 7.487981 7.617278 6.223933 7.017812 35 H 6.976233 7.319998 7.592376 5.736355 6.463822 36 H 7.394419 7.407654 7.319244 7.882905 7.916663 37 H 3.151085 3.629703 3.155134 4.156460 4.809058 38 H 10.042709 9.629457 10.185197 9.434753 8.644683 39 O 4.552252 5.187700 5.393153 2.812175 4.348408 40 H 5.380866 6.075620 6.275789 3.488957 5.131981 41 H 5.107656 4.458694 5.307038 4.284829 2.695770 21 22 23 24 25 21 H 0.000000 22 H 4.282070 0.000000 23 H 2.473109 2.472543 0.000000 24 H 9.379638 8.004850 9.315556 0.000000 25 H 8.924160 7.611422 8.698873 1.753187 0.000000 26 C 9.230721 9.190693 9.878535 2.881038 3.411524 27 C 9.597692 9.084154 9.905197 2.166566 2.211946 28 H 5.594568 6.134823 5.391095 7.432339 6.053370 29 H 8.058402 7.672465 8.093193 3.806532 2.333216 30 H 4.313923 4.218549 4.591086 5.079306 4.678329 31 H 9.815048 10.112579 10.634589 3.888677 4.292652 32 H 9.634373 9.373522 10.254257 2.753387 3.813242 33 H 9.510130 9.234424 9.840069 3.049150 2.448450 34 H 7.484931 8.144009 8.356326 4.082781 3.874384 35 H 7.487770 8.047644 8.486764 4.025974 4.506994 36 H 7.610851 7.631818 7.479219 6.143358 4.545252 37 H 3.410594 4.171502 3.416217 7.007258 6.095594 38 H 10.663765 9.958736 10.900575 2.413343 2.704303 39 O 5.156483 6.130728 6.439774 7.672884 8.237284 40 H 5.920775 7.014046 7.322347 7.656917 8.349265 41 H 6.060171 5.064817 6.357749 6.441103 7.157709 26 27 28 29 30 26 C 0.000000 27 C 1.527162 0.000000 28 H 7.442866 7.026917 0.000000 29 H 3.825894 2.937612 4.272816 0.000000 30 H 5.292380 5.439455 4.275099 4.290857 0.000000 31 H 1.091164 2.186561 7.919301 4.353958 6.084293 32 H 1.093696 2.153887 8.285622 4.706526 5.682686 33 H 2.147633 1.092868 6.415054 2.270730 5.503683 34 H 2.170679 2.826829 5.712957 3.092661 3.956572 35 H 2.197661 3.415481 6.938692 4.498621 4.044076 36 H 6.106441 5.360877 2.473714 2.452427 4.937840 37 H 7.110902 7.046106 2.481128 4.940760 2.451840 38 H 2.186104 1.091258 7.964552 3.750968 6.464056 39 O 7.316842 8.236850 8.561554 8.398912 4.651439 40 H 7.045917 8.103158 9.042521 8.545669 5.125609 41 H 7.064376 7.641991 8.573409 7.929965 4.378429 31 32 33 34 35 31 H 0.000000 32 H 1.760672 0.000000 33 H 2.468277 3.047713 0.000000 34 H 2.450947 3.060105 2.680943 0.000000 35 H 2.654324 2.448729 3.796079 1.765503 0.000000 36 H 6.486466 7.047803 4.554437 4.785704 6.330713 37 H 7.745070 7.728779 6.768047 5.373974 6.007668 38 H 2.594777 2.476882 1.759995 3.845927 4.294685 39 O 7.920670 7.151800 8.685288 6.506204 5.296446 40 H 7.565566 6.815731 8.591855 6.370915 5.005163 41 H 7.928364 6.732482 8.262059 6.739053 5.562626 36 37 38 39 40 36 H 0.000000 37 H 4.284468 0.000000 38 H 6.136612 8.082381 0.000000 39 O 9.409903 6.295830 9.114043 0.000000 40 H 9.711221 6.892885 8.937776 0.959971 0.000000 41 H 9.182938 6.381382 8.390169 2.589188 3.082210 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3714128 0.1891114 0.1390064 Leave Link 202 at Thu Mar 1 23:46:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7496996273 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027444139 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7469552134 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 392.539 Ang**2 GePol: Cavity volume = 493.859 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146916179 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7322635955 Hartrees. Leave Link 301 at Thu Mar 1 23:46:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87858. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Thu Mar 1 23:46:36 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 23:46:36 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000106 0.000052 0.000060 Rot= 1.000000 0.000010 -0.000017 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18646801499 Leave Link 401 at Thu Mar 1 23:46:44 2018, MaxMem= 3087007744 cpu: 87.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1640 544. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-14 for 1225 1104. E= -1403.72369822826 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72369822826 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=5.69D-04 OVMax= 1.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72373266872 Delta-E= -0.000034440461 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72373266872 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.105D+01 Coeff: -0.517D-01 0.105D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=2.23D-04 DE=-3.44D-05 OVMax= 3.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 1.05D+00 E= -1403.72373374060 Delta-E= -0.000001071884 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72373374060 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.564D+00 0.508D+00 Coeff: -0.722D-01 0.564D+00 0.508D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.42D-04 DE=-1.07D-06 OVMax= 1.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.10D+00 5.84D-01 E= -1403.72373482098 Delta-E= -0.000001080381 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72373482098 IErMin= 4 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02-0.242D-01 0.682D-01 0.961D+00 Coeff: -0.507D-02-0.242D-01 0.682D-01 0.961D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=2.89D-05 DE=-1.08D-06 OVMax= 7.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 1.00D+00 1.10D+00 6.33D-01 1.14D+00 E= -1403.72373484587 Delta-E= -0.000000024884 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72373484587 IErMin= 5 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.516D-01-0.308D-02 0.460D+00 0.592D+00 Coeff: 0.251D-02-0.516D-01-0.308D-02 0.460D+00 0.592D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=6.49D-06 DE=-2.49D-08 OVMax= 2.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 1.10D+00 6.44D-01 1.18D+00 8.58D-01 E= -1403.72373485235 Delta-E= -0.000000006484 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72373485235 IErMin= 6 ErrMin= 8.67D-07 ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 6.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.193D-01-0.811D-02 0.923D-01 0.246D+00 0.688D+00 Coeff: 0.157D-02-0.193D-01-0.811D-02 0.923D-01 0.246D+00 0.688D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.24D-06 DE=-6.48D-09 OVMax= 6.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.10D+00 6.49D-01 1.20D+00 8.74D-01 CP: 9.32D-01 E= -1403.72373485294 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72373485294 IErMin= 7 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.626D-03-0.218D-02-0.209D-01 0.116D-01 0.242D+00 Coeff-Com: 0.769D+00 Coeff: 0.244D-03-0.626D-03-0.218D-02-0.209D-01 0.116D-01 0.242D+00 Coeff: 0.769D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.52D-06 DE=-5.87D-10 OVMax= 4.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.10D+00 6.49D-01 1.20D+00 9.09D-01 CP: 1.03D+00 9.40D-01 E= -1403.72373485296 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72373485296 IErMin= 8 ErrMin= 7.76D-08 ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-04 0.224D-02-0.620D-04-0.234D-01-0.273D-01 0.317D-01 Coeff-Com: 0.370D+00 0.647D+00 Coeff: -0.840D-04 0.224D-02-0.620D-04-0.234D-01-0.273D-01 0.317D-01 Coeff: 0.370D+00 0.647D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.58D-09 MaxDP=4.02D-07 DE=-2.55D-11 OVMax= 7.42D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72373485 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 KE= 1.398789248128D+03 PE=-6.846448748175D+03 EE= 2.271203501599D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Thu Mar 1 23:59:56 2018, MaxMem= 3087007744 cpu: 9431.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:59:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57868197D+02 Leave Link 801 at Thu Mar 1 23:59:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 23:59:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:59:57 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 23:59:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 23:59:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40778 LenP2D= 87858. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Fri Mar 2 00:00:17 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 00:00:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 00:04:05 2018, MaxMem= 3087007744 cpu: 2734.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.34410779D+00-3.32992094D-01 2.84898664D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000286920 -0.000316680 0.000146251 2 6 -0.000044285 -0.000035195 0.000057297 3 6 0.000005793 0.000031545 0.000026967 4 6 -0.000030959 -0.000066909 0.000099059 5 6 0.000063374 0.000067858 0.000033744 6 6 0.000034800 -0.000035044 0.000105000 7 6 0.000077016 0.000033386 0.000075924 8 8 0.000622783 0.000166003 0.000010421 9 14 -0.000055668 0.000085599 -0.000147299 10 1 -0.000776746 -0.000253083 -0.000164114 11 6 0.000115701 -0.000128931 0.000128234 12 6 -0.000177129 0.000106600 -0.000022207 13 6 0.000039612 0.000004968 -0.000053315 14 6 0.000084887 -0.000020398 -0.000050189 15 6 0.000046567 -0.000001134 -0.000037335 16 6 0.000138274 -0.000051631 -0.000037529 17 6 0.000099327 -0.000032755 -0.000027474 18 6 0.000144302 -0.000060808 -0.000028193 19 1 0.000005807 -0.000000831 -0.000004541 20 1 0.000000476 0.000000692 -0.000002500 21 1 0.000011960 -0.000007100 -0.000000612 22 1 0.000007613 -0.000002870 -0.000001054 23 1 0.000013793 -0.000006266 0.000000511 24 1 -0.000021086 0.000002740 0.000002714 25 1 -0.000017902 0.000010293 -0.000003131 26 6 0.000049436 0.000026091 0.000035494 27 6 -0.000016451 0.000180922 -0.000045513 28 1 0.000009220 0.000004370 0.000005898 29 1 0.000001230 0.000004038 -0.000000378 30 1 -0.000004762 -0.000009013 0.000005343 31 1 0.000011465 0.000012464 0.000002518 32 1 -0.000004307 -0.000006315 0.000010933 33 1 0.000006730 0.000023840 -0.000011149 34 1 0.000021058 0.000001389 0.000006124 35 1 0.000014310 -0.000023432 0.000017950 36 1 0.000009462 0.000008634 0.000001804 37 1 0.000001567 -0.000004367 0.000010167 38 1 -0.000013667 0.000020745 -0.000004751 39 8 -0.000180333 0.000260043 -0.000097626 40 1 -0.000011377 -0.000013960 -0.000034011 41 1 0.000005032 0.000024502 -0.000009435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776746 RMS 0.000118606 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 00:04:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 300 Point Number: 134 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.905143 -0.172823 -1.203496 2 6 1.891538 -0.373806 0.618235 3 6 3.001441 -0.755701 1.372894 4 6 0.682280 -0.149802 1.274988 5 6 2.902132 -0.911629 2.747211 6 6 0.577958 -0.315208 2.650180 7 6 1.688609 -0.694072 3.388633 8 8 -1.267518 -0.181244 -2.076397 9 14 -2.617396 0.661649 -1.700711 10 1 -0.378914 0.183835 -1.938484 11 6 1.987662 -1.943299 -1.800212 12 6 3.692885 0.140526 -1.626230 13 6 -2.782490 1.063773 0.107044 14 6 -3.292539 0.134302 1.018454 15 6 -2.357106 2.301966 0.592477 16 6 -3.374566 0.434552 2.370737 17 6 -2.429274 2.605354 1.946035 18 6 -2.940285 1.670532 2.835395 19 1 -3.638997 -0.829502 0.662857 20 1 -1.966781 3.045575 -0.095180 21 1 -3.778556 -0.292801 3.063823 22 1 -2.093534 3.569985 2.305066 23 1 -3.004641 1.905794 3.890568 24 1 3.705292 0.820771 -2.479605 25 1 4.206567 0.646446 -0.808677 26 6 3.217728 -2.009531 -2.707750 27 6 4.314841 -1.205374 -2.013562 28 1 1.613161 -0.817023 4.461597 29 1 3.954345 -0.933919 0.889182 30 1 -0.191184 0.158890 0.710810 31 1 3.519551 -3.041081 -2.896023 32 1 2.989871 -1.553890 -3.675554 33 1 4.638171 -1.743594 -1.119057 34 1 2.106093 -2.606434 -0.941448 35 1 1.065576 -2.214448 -2.312825 36 1 3.773136 -1.204635 3.319876 37 1 -0.372307 -0.137460 3.137926 38 1 5.192035 -1.072672 -2.648986 39 8 -3.873277 -0.314134 -2.091746 40 1 -3.742767 -0.921826 -2.823335 41 1 -2.639094 1.932545 -2.456606 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11602 NET REACTION COORDINATE UP TO THIS POINT = 15.57950 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. Point Number135 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 00:04:08 2018, MaxMem= 3087007744 cpu: 21.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.902463 -0.175304 -1.202525 2 6 0 1.890346 -0.374690 0.619469 3 6 0 3.001330 -0.755017 1.373375 4 6 0 0.681434 -0.151565 1.277154 5 6 0 2.903485 -0.910163 2.747885 6 6 0 0.578612 -0.316214 2.652584 7 6 0 1.690321 -0.693423 3.390281 8 8 0 -1.269463 -0.183069 -2.077439 9 14 0 -2.617941 0.662564 -1.702186 10 1 0 -0.383849 0.185415 -1.948780 11 6 0 1.990434 -1.946410 -1.796842 12 6 0 3.688964 0.142854 -1.626556 13 6 0 -2.781945 1.064037 0.105758 14 6 0 -3.290815 0.133957 1.017198 15 6 0 -2.356163 2.301982 0.591468 16 6 0 -3.371406 0.433378 2.369748 17 6 0 -2.426959 2.604588 1.945288 18 6 0 -2.936855 1.669177 2.834659 19 1 0 -3.637251 -0.829804 0.661452 20 1 0 -1.966533 3.045972 -0.096158 21 1 0 -3.774084 -0.294667 3.062895 22 1 0 -2.090708 3.568957 2.304546 23 1 0 -2.999687 1.903640 3.890121 24 1 0 3.698367 0.823363 -2.479791 25 1 0 4.201846 0.650287 -0.809434 26 6 0 3.218853 -2.009011 -2.706777 27 6 0 4.314628 -1.201038 -2.014848 28 1 0 1.616100 -0.815599 4.463437 29 1 0 3.953979 -0.932493 0.888847 30 1 0 -0.192884 0.155554 0.713419 31 1 0 3.523839 -3.039608 -2.895201 32 1 0 2.987662 -1.554464 -3.674315 33 1 0 4.641739 -1.737900 -1.120893 34 1 0 2.114028 -2.607645 -0.937157 35 1 0 1.068226 -2.222614 -2.306731 36 1 0 3.775432 -1.201614 3.319961 37 1 0 -0.371364 -0.139272 3.141205 38 1 0 5.190047 -1.065284 -2.652131 39 8 0 -3.876120 -0.310009 -2.093647 40 1 0 -3.748739 -0.915871 -2.827498 41 1 0 -2.635794 1.934225 -2.457359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832911 0.000000 3 C 2.859866 1.395460 0.000000 4 C 2.764107 1.394204 2.399027 0.000000 5 C 4.140990 2.417300 1.386695 2.770566 0.000000 6 C 4.078518 2.420253 2.774615 1.389061 2.401436 7 C 4.626804 2.796248 2.406335 2.403491 1.389754 8 O 3.290388 4.158656 5.520409 3.880759 6.420741 9 Si 4.624472 5.175966 6.560855 4.519419 7.263797 10 H 2.431921 3.475857 4.835346 3.413947 5.836568 11 C 1.870232 2.884246 3.534347 3.792678 4.749949 12 C 1.863495 2.923612 3.206026 4.190878 4.567446 13 C 5.019089 4.915703 6.193713 3.852902 6.572855 14 C 5.656231 5.221239 6.364608 3.990972 6.515736 15 C 5.243210 5.019780 6.217664 3.964473 6.529311 16 C 6.398853 5.603791 6.558719 4.238092 6.428245 17 C 6.031619 5.410454 6.409395 4.207717 6.435158 18 C 6.566580 5.690899 6.578306 4.339693 6.385147 19 H 5.881430 5.546460 6.677065 4.414763 6.865923 20 H 5.154590 5.204667 6.425473 4.372865 6.888879 21 H 7.101496 6.169481 6.998045 4.802185 6.713270 22 H 6.501112 5.851549 6.744826 4.752113 6.723170 23 H 7.368048 6.308754 7.029557 4.960051 6.638496 24 H 2.419507 3.782814 4.221852 4.915995 5.564670 25 H 2.474527 2.904372 2.860205 4.170146 4.095762 26 C 2.712588 3.936984 4.274044 5.075462 5.573173 27 C 2.744182 3.674183 3.661112 5.013858 4.975899 28 H 5.709212 3.878879 3.386888 3.386287 2.146956 29 H 3.025869 2.154597 1.083423 3.386766 2.135430 30 H 2.858460 2.151705 3.386397 1.084689 3.855166 31 H 3.701114 4.703508 4.869611 5.816237 6.063316 32 H 3.031416 4.586125 5.110624 5.639491 6.454987 33 H 3.154679 3.529499 3.142988 4.893987 4.321357 34 H 2.455903 2.731154 3.091617 3.603863 4.133307 35 H 2.471174 3.557155 4.408392 4.157294 5.535328 36 H 5.001419 3.395587 2.141933 3.853373 1.082823 37 H 4.903017 3.395571 3.857386 2.140845 3.387271 38 H 3.701571 4.697692 4.592542 6.049938 5.866226 39 O 5.848441 6.373171 7.714765 5.670864 8.352464 40 H 5.926640 6.631269 7.952147 6.087591 8.679690 41 H 5.159506 5.940025 7.326917 5.413049 8.115954 6 7 8 9 10 6 C 0.000000 7 C 1.386499 0.000000 8 O 5.079983 6.238329 0.000000 9 Si 5.489989 6.806838 1.635330 0.000000 10 H 4.727634 5.794835 0.967805 2.297749 0.000000 11 C 4.944510 5.344744 3.716858 5.296492 3.194524 12 C 5.309998 5.464668 4.989542 6.328734 4.085762 13 C 4.436751 5.820474 2.934148 1.859231 3.277800 14 C 4.224880 5.579229 3.709872 2.850830 4.153327 15 C 4.440276 5.760194 3.805189 2.831443 3.850031 16 C 4.030449 5.285096 4.957382 4.147394 5.257059 17 C 4.250271 5.469632 5.029231 4.136665 5.019010 18 C 4.041465 5.225070 5.508150 4.658104 5.621448 19 H 4.690616 5.987331 3.677800 2.975389 4.292856 20 H 5.033651 6.285770 3.852024 2.946912 3.757643 21 H 4.372045 5.488707 5.719144 4.995893 6.069684 22 H 4.726621 5.800248 5.827001 4.977850 5.696710 23 H 4.389017 5.384306 6.554373 5.741071 6.624777 24 H 6.113329 6.386755 5.084696 6.366025 4.165746 25 H 5.103677 5.074537 5.677812 6.877984 4.747928 26 C 6.209604 6.421939 4.886217 6.497283 4.285969 27 C 6.043646 6.029933 5.676465 7.185491 4.899215 28 H 2.145915 1.082635 7.177020 7.624104 6.791049 29 H 3.857936 3.382081 6.053498 7.242085 5.302697 30 H 2.139657 3.381244 3.010412 3.460218 2.669207 31 H 6.846105 6.955117 5.639529 7.269857 5.154271 32 H 6.882328 7.234155 4.749089 6.342499 4.167941 33 H 5.724450 5.491129 6.186662 7.668317 5.444361 34 H 4.527074 4.750841 4.315880 5.802677 3.881231 35 H 5.335625 5.931390 3.110805 4.719911 2.834653 36 H 3.383634 2.147298 7.457903 8.341003 6.854422 37 H 1.082826 2.149341 5.295540 5.398933 5.100346 38 H 7.068694 6.992647 6.544757 8.053107 5.755629 39 O 6.509331 7.823410 2.609796 1.637728 3.530210 40 H 7.008342 8.263996 2.691913 2.244212 3.647939 41 H 6.442701 7.733996 2.548359 1.479096 2.896246 11 12 13 14 15 11 C 0.000000 12 C 2.697968 0.000000 13 C 5.954686 6.761817 0.000000 14 C 6.335483 7.463702 1.398113 0.000000 15 C 6.530373 6.791541 1.396321 2.398991 0.000000 16 C 7.195358 8.118108 2.422982 1.387638 2.772126 17 C 7.363999 7.498181 2.425528 2.776980 1.389032 18 C 7.668210 8.132256 2.799480 2.405276 2.401989 19 H 6.241864 7.736568 2.151041 1.084162 3.384401 20 H 6.593466 6.538720 2.152611 3.387199 1.085432 21 H 7.718482 8.824935 3.402216 2.145261 3.855002 22 H 7.993521 7.784366 3.403983 3.859631 2.147167 23 H 8.489154 8.847155 3.882492 3.386772 3.384363 24 H 3.324921 1.091417 6.981221 7.845564 6.948113 25 H 3.550797 1.090058 7.055644 7.729370 6.906382 26 C 1.530005 2.453243 7.305037 7.799749 7.780995 27 C 2.450507 1.532407 7.745249 8.295678 7.972671 28 H 6.372593 6.504108 6.470332 6.070917 6.363201 29 H 3.477997 2.748428 7.069090 7.323990 7.097052 30 H 3.935295 4.532593 2.810308 3.112864 3.049885 31 H 2.180093 3.429983 8.099912 8.474543 8.675475 32 H 2.161710 2.750641 7.377931 8.017501 7.850193 33 H 2.744048 2.168112 8.029110 8.426191 8.259749 34 H 1.091588 3.243600 6.208017 6.367747 6.813496 35 H 1.089378 3.595323 5.607673 5.966839 6.371653 36 H 5.470156 5.126705 7.646141 7.551047 7.570753 37 H 5.764386 6.268764 4.058669 3.620670 4.049729 38 H 3.427160 2.182807 8.700150 9.318110 8.877201 39 O 6.097733 7.593007 2.814712 3.196411 4.042599 40 H 5.921349 7.608061 3.668613 4.011673 4.897262 41 H 6.074339 6.625844 2.710748 3.967690 3.083632 16 17 18 19 20 16 C 0.000000 17 C 2.405473 0.000000 18 C 1.390027 1.387793 0.000000 19 H 2.141162 3.861100 3.385009 0.000000 20 H 3.857461 2.138765 3.380351 4.287996 0.000000 21 H 1.082891 3.386661 2.147028 2.464147 4.940316 22 H 3.387668 1.082653 2.146194 4.943748 2.460145 23 H 2.147413 2.145162 1.083015 4.278143 4.273494 24 H 8.582063 7.763614 8.543123 8.149335 6.535502 25 H 8.216349 7.439680 8.079518 8.112067 6.655597 26 C 8.669941 8.648826 9.062523 7.729273 7.697818 27 C 8.998395 8.695657 9.183674 8.398380 7.821217 28 H 5.551458 5.863879 5.436583 6.484827 6.966842 29 H 7.597363 7.371796 7.618298 7.595329 7.200755 30 H 3.594942 3.536433 3.784189 3.582917 3.486511 31 H 9.344822 9.523616 9.835879 8.295434 8.661010 32 H 8.995551 8.842837 9.373286 7.950691 7.649265 33 H 9.006081 8.844499 9.202698 8.517222 8.222212 34 H 7.090375 7.489754 7.617691 6.228441 7.022936 35 H 6.973813 7.321056 7.590824 5.735115 6.469497 36 H 7.392793 7.405845 7.316540 7.883767 7.917197 37 H 3.150131 3.631041 3.153761 4.158368 4.813612 38 H 10.038113 9.624084 10.179817 9.431674 8.640142 39 O 4.552939 5.187287 5.393291 2.813862 4.347309 40 H 5.382770 6.076202 6.277073 3.491792 5.131538 41 H 5.108290 4.458284 5.307197 4.285995 2.694283 21 22 23 24 25 21 H 0.000000 22 H 4.282107 0.000000 23 H 2.473166 2.472563 0.000000 24 H 9.370639 7.996346 9.306272 0.000000 25 H 8.916464 7.603403 8.690154 1.753152 0.000000 26 C 9.226552 9.187955 9.874114 2.881631 3.411459 27 C 9.593344 9.079556 9.899843 2.166598 2.212046 28 H 5.593475 6.133968 5.387804 7.431719 6.052939 29 H 8.053338 7.668474 8.087321 3.807373 2.334692 30 H 4.306707 4.217195 4.585344 5.077834 4.677339 31 H 9.812914 10.111065 10.631683 3.889160 4.292487 32 H 9.627995 9.369421 10.248293 2.754278 3.813491 33 H 9.508579 9.231587 9.836791 3.049036 2.448255 34 H 7.484660 8.144866 8.354901 4.081871 3.871618 35 H 7.483170 8.048915 8.483800 4.028097 4.507221 36 H 7.608142 7.628958 7.474618 6.143581 4.545686 37 H 3.407166 4.172182 3.412103 7.006067 6.094686 38 H 10.658846 9.952599 10.894370 2.412840 2.704673 39 O 5.157575 6.130104 6.440020 7.668539 8.235588 40 H 5.923113 7.014316 7.323737 7.655405 8.350883 41 H 6.061094 5.064110 6.357975 6.430872 7.149649 26 27 28 29 30 26 C 0.000000 27 C 1.527190 0.000000 28 H 7.443454 7.028427 0.000000 29 H 3.824632 2.938304 4.272825 0.000000 30 H 5.293679 5.440722 4.275300 4.290815 0.000000 31 H 1.091169 2.186483 7.920557 4.352467 6.086479 32 H 1.093706 2.153968 8.285535 4.705641 5.682627 33 H 2.147820 1.092876 6.417934 2.271729 5.506673 34 H 2.170382 2.825350 5.711897 3.086397 3.959989 35 H 2.197922 3.415837 6.936500 4.494853 4.045664 36 H 6.106000 5.361989 2.473714 2.452472 4.937965 37 H 7.112276 7.047748 2.481074 4.940739 2.452125 38 H 2.186141 1.091291 7.966601 3.752868 6.464775 39 O 7.321282 8.239447 8.568281 8.401976 4.654309 40 H 7.053855 8.109230 9.052584 8.552389 5.131291 41 H 7.063159 7.637673 8.575403 7.927185 4.380104 31 32 33 34 35 31 H 0.000000 32 H 1.760726 0.000000 33 H 2.468260 3.047881 0.000000 34 H 2.451142 3.060141 2.679466 0.000000 35 H 2.654018 2.449682 3.796203 1.765697 0.000000 36 H 6.486120 7.047338 4.556235 4.781238 6.327011 37 H 7.747435 7.728979 6.771432 5.376157 6.007723 38 H 2.594857 2.476824 1.760041 3.844725 4.295128 39 O 7.927962 7.152529 8.691319 6.519085 5.305659 40 H 7.576624 6.819384 8.601648 6.388077 5.018159 41 H 7.929173 6.728684 8.260334 6.745398 5.569718 36 37 38 39 40 36 H 0.000000 37 H 4.284441 0.000000 38 H 6.138860 8.083905 0.000000 39 O 9.415325 6.302074 9.114698 0.000000 40 H 9.720393 6.901824 8.941754 0.960121 0.000000 41 H 9.182305 6.385213 8.383243 2.589841 3.081996 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3711636 0.1892116 0.1390223 Leave Link 202 at Fri Mar 2 00:04:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7451952212 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027442773 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7424509439 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 392.507 Ang**2 GePol: Cavity volume = 493.854 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146968596 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7277540843 Hartrees. Leave Link 301 at Fri Mar 2 00:04:09 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40780 LenP2D= 87858. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 847 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 00:04:12 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 00:04:12 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000091 0.000103 -0.000036 Rot= 1.000000 0.000005 -0.000016 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18653608279 Leave Link 401 at Fri Mar 2 00:04:20 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3088. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2512 884. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-14 for 1222 1101. E= -1403.72370961821 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72370961821 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 3.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.63D-03 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 E= -1403.72375177802 Delta-E= -0.000042159805 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72375177802 IErMin= 2 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 3.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.103D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.81D-04 DE=-4.22D-05 OVMax= 4.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 1.05D+00 E= -1403.72375291268 Delta-E= -0.000001134661 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72375291268 IErMin= 2 ErrMin= 4.02D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-01 0.566D+00 0.503D+00 Coeff: -0.688D-01 0.566D+00 0.503D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.75D-04 DE=-1.13D-06 OVMax= 2.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.09D+00 5.64D-01 E= -1403.72375451659 Delta-E= -0.000001603908 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72375451659 IErMin= 4 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-02-0.864D-02 0.682D-01 0.949D+00 Coeff: -0.809D-02-0.864D-02 0.682D-01 0.949D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=2.47D-05 DE=-1.60D-06 OVMax= 4.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 1.00D+00 1.10D+00 6.19D-01 1.11D+00 E= -1403.72375454962 Delta-E= -0.000000033029 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72375454962 IErMin= 5 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.396D-01-0.588D-02 0.367D+00 0.677D+00 Coeff: 0.119D-02-0.396D-01-0.588D-02 0.367D+00 0.677D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=7.43D-06 DE=-3.30D-08 OVMax= 2.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.10D+00 6.29D-01 1.15D+00 9.36D-01 E= -1403.72375455478 Delta-E= -0.000000005166 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72375455478 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.184D-01-0.108D-01 0.668D-01 0.350D+00 0.611D+00 Coeff: 0.152D-02-0.184D-01-0.108D-01 0.668D-01 0.350D+00 0.611D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=2.66D-06 DE=-5.17D-09 OVMax= 9.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.10D+00 6.32D-01 1.16D+00 9.63D-01 CP: 8.76D-01 E= -1403.72375455607 Delta-E= -0.000000001281 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72375455607 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.199D-02-0.289D-02-0.154D-01 0.417D-01 0.185D+00 Coeff-Com: 0.793D+00 Coeff: 0.357D-03-0.199D-02-0.289D-02-0.154D-01 0.417D-01 0.185D+00 Coeff: 0.793D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.83D-06 DE=-1.28D-09 OVMax= 2.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.10D+00 6.32D-01 1.16D+00 9.99D-01 CP: 9.59D-01 9.54D-01 E= -1403.72375455607 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72375455607 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-04 0.176D-02 0.218D-03-0.164D-01-0.297D-01-0.325D-02 Coeff-Com: 0.335D+00 0.713D+00 Coeff: -0.646D-04 0.176D-02 0.218D-03-0.164D-01-0.297D-01-0.325D-02 Coeff: 0.335D+00 0.713D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=4.88D-07 DE=-6.37D-12 OVMax= 1.00D-06 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72375456 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0035 KE= 1.398792631144D+03 PE=-6.846446319932D+03 EE= 2.271202180147D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Fri Mar 2 00:17:35 2018, MaxMem= 3087007744 cpu: 9467.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 00:17:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57791146D+02 Leave Link 801 at Fri Mar 2 00:17:35 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 00:17:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 00:17:35 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 00:17:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 00:17:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40780 LenP2D= 87858. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Fri Mar 2 00:17:56 2018, MaxMem= 3087007744 cpu: 240.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 00:17:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 00:21:44 2018, MaxMem= 3087007744 cpu: 2738.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.33479572D+00-3.27959813D-01 2.77301886D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000341244 -0.000307213 0.000108320 2 6 -0.000053689 -0.000032187 0.000055474 3 6 0.000003653 0.000046232 0.000021325 4 6 -0.000033923 -0.000080102 0.000097189 5 6 0.000083669 0.000083635 0.000029603 6 6 0.000028529 -0.000039981 0.000111952 7 6 0.000095569 0.000041984 0.000079016 8 8 -0.001741650 -0.000625269 -0.000416162 9 14 -0.000084983 0.000130943 -0.000176616 10 1 0.001584821 0.000497759 0.000310073 11 6 0.000099444 -0.000191990 0.000191829 12 6 -0.000161294 0.000132088 -0.000019164 13 6 0.000016453 0.000012974 -0.000045884 14 6 0.000078807 -0.000025569 -0.000046301 15 6 0.000033801 -0.000006005 -0.000043841 16 6 0.000150591 -0.000069096 -0.000036768 17 6 0.000107641 -0.000039467 -0.000033319 18 6 0.000165858 -0.000068312 -0.000016753 19 1 -0.000001836 -0.000000506 0.000001581 20 1 0.000001605 0.000003379 -0.000003296 21 1 0.000002445 0.000007830 -0.000007942 22 1 -0.000000825 -0.000000671 -0.000002416 23 1 -0.000000902 -0.000002047 -0.000015123 24 1 0.000004345 -0.000008476 0.000008506 25 1 0.000003516 -0.000002816 -0.000004312 26 6 0.000061312 0.000026666 0.000036662 27 6 0.000015503 0.000223731 -0.000072543 28 1 -0.000001453 0.000000015 -0.000006299 29 1 -0.000003086 0.000000249 -0.000001034 30 1 0.000001702 0.000000974 0.000003751 31 1 -0.000003750 0.000008385 -0.000001751 32 1 0.000000381 -0.000005004 0.000007884 33 1 -0.000002504 0.000013570 -0.000022518 34 1 -0.000008246 0.000049861 -0.000051181 35 1 0.000069973 0.000019579 0.000040660 36 1 -0.000008499 0.000000351 -0.000005932 37 1 0.000003117 0.000000066 -0.000003916 38 1 -0.000023294 -0.000008527 0.000012251 39 8 -0.000136468 0.000163295 -0.000189665 40 1 -0.000008977 0.000097367 0.000088500 41 1 0.000003886 -0.000047697 0.000018158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741650 RMS 0.000241935 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 00:21:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 300 Point Number: 135 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.902463 -0.175304 -1.202525 2 6 1.890346 -0.374690 0.619469 3 6 3.001330 -0.755017 1.373375 4 6 0.681434 -0.151565 1.277154 5 6 2.903485 -0.910163 2.747885 6 6 0.578612 -0.316214 2.652584 7 6 1.690321 -0.693423 3.390281 8 8 -1.269463 -0.183069 -2.077439 9 14 -2.617941 0.662564 -1.702186 10 1 -0.383849 0.185415 -1.948780 11 6 1.990434 -1.946410 -1.796842 12 6 3.688964 0.142854 -1.626556 13 6 -2.781945 1.064037 0.105758 14 6 -3.290815 0.133957 1.017198 15 6 -2.356163 2.301982 0.591468 16 6 -3.371406 0.433378 2.369748 17 6 -2.426959 2.604588 1.945288 18 6 -2.936855 1.669177 2.834659 19 1 -3.637251 -0.829804 0.661452 20 1 -1.966533 3.045972 -0.096158 21 1 -3.774084 -0.294667 3.062895 22 1 -2.090708 3.568957 2.304546 23 1 -2.999687 1.903640 3.890121 24 1 3.698367 0.823363 -2.479791 25 1 4.201846 0.650287 -0.809434 26 6 3.218853 -2.009011 -2.706777 27 6 4.314628 -1.201038 -2.014848 28 1 1.616100 -0.815599 4.463437 29 1 3.953979 -0.932493 0.888847 30 1 -0.192884 0.155554 0.713419 31 1 3.523839 -3.039608 -2.895201 32 1 2.987662 -1.554464 -3.674315 33 1 4.641739 -1.737900 -1.120893 34 1 2.114028 -2.607645 -0.937157 35 1 1.068226 -2.222614 -2.306731 36 1 3.775432 -1.201614 3.319961 37 1 -0.371364 -0.139272 3.141205 38 1 5.190047 -1.065284 -2.652131 39 8 -3.876120 -0.310009 -2.093647 40 1 -3.748739 -0.915871 -2.827498 41 1 -2.635794 1.934225 -2.457359 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11452 NET REACTION COORDINATE UP TO THIS POINT = 15.69402 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. Point Number136 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 00:21:45 2018, MaxMem= 3087007744 cpu: 5.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.900192 -0.177987 -1.201350 2 6 0 1.889389 -0.375379 0.620719 3 6 0 3.001328 -0.754307 1.373886 4 6 0 0.680780 -0.153009 1.279168 5 6 0 2.904769 -0.908730 2.748527 6 6 0 0.579235 -0.316988 2.654779 7 6 0 1.691908 -0.692698 3.391755 8 8 0 -1.272468 -0.184079 -2.081133 9 14 0 -2.618431 0.663646 -1.703489 10 1 0 -0.380723 0.174983 -1.940315 11 6 0 1.993153 -1.949440 -1.793474 12 6 0 3.685453 0.145208 -1.627052 13 6 0 -2.781269 1.064144 0.104813 14 6 0 -3.289238 0.133555 1.016245 15 6 0 -2.355329 2.301942 0.590691 16 6 0 -3.368628 0.432313 2.368994 17 6 0 -2.424920 2.603894 1.944718 18 6 0 -2.933786 1.667954 2.834106 19 1 0 -3.635768 -0.830116 0.660336 20 1 0 -1.966413 3.046276 -0.096974 21 1 0 -3.770430 -0.296166 3.062148 22 1 0 -2.088375 3.568106 2.304117 23 1 0 -2.995492 1.901827 3.889733 24 1 0 3.692238 0.825981 -2.480048 25 1 0 4.197554 0.653755 -0.810173 26 6 0 3.219874 -2.008598 -2.705847 27 6 0 4.314405 -1.196940 -2.016230 28 1 0 1.618669 -0.814316 4.465028 29 1 0 3.953649 -0.931311 0.888545 30 1 0 -0.194393 0.152986 0.716130 31 1 0 3.527726 -3.038290 -2.894422 32 1 0 2.985322 -1.555139 -3.673098 33 1 0 4.645142 -1.732474 -1.122843 34 1 0 2.121306 -2.608796 -0.933100 35 1 0 1.070990 -2.229922 -2.300846 36 1 0 3.777406 -1.199059 3.320051 37 1 0 -0.370499 -0.140740 3.144084 38 1 0 5.188029 -1.058494 -2.655329 39 8 0 -3.878549 -0.306392 -2.095217 40 1 0 -3.753935 -0.908848 -2.832265 41 1 0 -2.635144 1.935662 -2.457605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832761 0.000000 3 C 2.859455 1.395441 0.000000 4 C 2.764156 1.394181 2.399057 0.000000 5 C 4.140614 2.417235 1.386653 2.770605 0.000000 6 C 4.078477 2.420189 2.774611 1.389066 2.401469 7 C 4.626545 2.796128 2.406277 2.403470 1.389764 8 O 3.292389 4.163405 5.525183 3.886871 6.426511 9 Si 4.623683 5.177060 6.562203 4.521942 7.266261 10 H 2.423475 3.466295 4.825534 3.405795 5.827017 11 C 1.870107 2.883879 3.532270 3.793497 4.748040 12 C 1.863555 2.923924 3.206678 4.190837 4.567925 13 C 5.016475 4.914614 6.193201 3.853097 6.573620 14 C 5.651988 5.218586 6.362973 3.989022 6.515588 15 C 5.241270 5.018623 6.216737 3.964687 6.529418 16 C 6.393769 5.599605 6.555504 4.234150 6.426348 17 C 6.028532 5.407616 6.406835 4.205811 6.433524 18 C 6.561992 5.686590 6.574585 4.335761 6.382425 19 H 5.876903 5.543980 6.675772 4.412937 6.866246 20 H 5.154236 5.204807 6.425442 4.374566 6.889656 21 H 7.095585 6.164447 6.994056 4.797164 6.710579 22 H 6.498474 5.848718 6.741932 4.750309 6.720941 23 H 7.362911 6.303506 7.024698 4.955035 6.634355 24 H 2.419597 3.782629 4.222259 4.915181 5.564829 25 H 2.474406 2.904168 2.860718 4.169402 4.095973 26 C 2.712233 3.937465 4.273784 5.076471 5.573077 27 C 2.744216 3.675481 3.662374 5.015244 4.977252 28 H 5.708940 3.878746 3.386813 3.386246 2.146938 29 H 3.025201 2.154521 1.083422 3.386740 2.135461 30 H 2.858943 2.151842 3.386511 1.084700 3.855215 31 H 3.700905 4.704408 4.869510 5.817973 6.063495 32 H 3.030445 4.585822 5.110151 5.639311 6.454580 33 H 3.155526 3.532122 3.145249 4.896992 4.323766 34 H 2.455541 2.730621 3.088002 3.605570 4.130183 35 H 2.471215 3.555931 4.405371 4.157203 5.532129 36 H 5.000959 3.395505 2.141883 3.853378 1.082787 37 H 4.903083 3.395516 3.857367 2.140853 3.387279 38 H 3.701246 4.698953 4.594428 6.051072 5.868336 39 O 5.848874 6.375748 7.718031 5.674282 8.356917 40 H 5.929856 6.637379 7.959219 6.094414 8.688128 41 H 5.158969 5.940403 7.327078 5.414922 8.116958 6 7 8 9 10 6 C 0.000000 7 C 1.386483 0.000000 8 O 5.086780 6.244896 0.000000 9 Si 5.493743 6.810302 1.634891 0.000000 10 H 4.720004 5.786160 0.971578 2.302654 0.000000 11 C 4.944797 5.343851 3.723376 5.301228 3.189048 12 C 5.310018 5.464864 4.989550 6.325629 4.078335 13 C 4.438788 5.822354 2.934774 1.859266 3.276549 14 C 4.225265 5.580104 3.709718 2.850953 4.147581 15 C 4.441949 5.761419 3.806774 2.831343 3.850846 16 C 4.028492 5.284006 4.957566 4.147461 5.250137 17 C 4.249787 5.468978 5.030747 4.136596 5.017154 18 C 4.038994 5.223093 5.509045 4.658095 5.616243 19 H 4.691199 5.988628 3.676711 2.975562 4.285898 20 H 5.036270 6.287645 3.854042 2.946684 3.762531 21 H 4.368749 5.486622 5.718892 4.995962 6.061083 22 H 4.725786 5.798961 5.828809 4.977726 5.696012 23 H 4.384852 5.380638 6.555231 5.741027 6.618796 24 H 6.112578 6.386374 5.082092 6.360341 4.159822 25 H 5.102986 5.074189 5.677891 6.874283 4.739944 26 C 6.210542 6.422384 4.888791 6.498570 4.279996 27 C 6.045174 6.031422 5.678314 7.184971 4.892051 28 H 2.145871 1.082621 7.183877 7.628105 6.782676 29 H 3.857933 3.382080 6.057197 7.242566 5.292742 30 H 2.139565 3.381167 3.016709 3.462844 2.663062 31 H 6.847826 6.956152 5.643565 7.273094 5.148924 32 H 6.882173 7.233870 4.747940 6.340695 4.162466 33 H 5.727620 5.494026 6.191442 7.670595 5.437460 34 H 4.528051 4.749756 4.326076 5.810979 3.876088 35 H 5.334731 5.929106 3.118581 4.726669 2.832141 36 H 3.383628 2.147288 7.463525 8.343402 6.844668 37 H 1.082811 2.149308 5.302671 5.403629 5.094203 38 H 7.070223 6.994562 6.544641 8.050626 5.748366 39 O 6.514170 7.828543 2.608987 1.637779 3.534190 40 H 7.016717 8.272990 2.692057 2.244158 3.653604 41 H 6.445396 7.736063 2.547924 1.478849 2.906887 11 12 13 14 15 11 C 0.000000 12 C 2.697986 0.000000 13 C 5.956533 6.757389 0.000000 14 C 6.335381 7.458786 1.398119 0.000000 15 C 6.532058 6.786821 1.396298 2.398996 0.000000 16 C 7.193579 8.112390 2.422956 1.387620 2.772120 17 C 7.363851 7.492620 2.425503 2.776991 1.389031 18 C 7.666470 8.126193 2.799444 2.405274 2.401970 19 H 6.241700 7.731991 2.151045 1.084166 3.384400 20 H 6.596473 6.534595 2.152570 3.387191 1.085437 21 H 7.715521 8.818935 3.402163 2.145210 3.854967 22 H 7.993274 7.778651 3.403949 3.859640 2.147152 23 H 8.486323 8.840569 3.882425 3.386739 3.384313 24 H 3.325843 1.091375 6.974562 7.838656 6.941251 25 H 3.550055 1.090027 7.050503 7.723890 6.900668 26 C 1.529957 2.453455 7.304469 7.798162 7.780154 27 C 2.450325 1.532449 7.743379 8.293463 7.970167 28 H 6.371623 6.504285 6.472986 6.072900 6.365077 29 H 3.474673 2.749372 7.067899 7.321862 7.095480 30 H 3.937469 4.532524 2.809954 3.109423 3.050145 31 H 2.180045 3.430126 8.101160 8.474959 8.676084 32 H 2.161680 2.750940 7.374743 8.013223 7.847262 33 H 2.744060 2.168160 8.029931 8.426871 8.259497 34 H 1.091520 3.242324 6.213131 6.371376 6.817444 35 H 1.089257 3.595922 5.610523 5.966634 6.374829 36 H 5.467611 5.127313 7.646965 7.551215 7.570789 37 H 5.765217 6.268673 4.062109 3.622427 4.052907 38 H 3.426925 2.182656 8.696763 9.314800 8.873073 39 O 6.104714 7.591920 2.814697 3.197192 4.041993 40 H 5.932195 7.609736 3.669496 4.014173 4.897132 41 H 6.079163 6.621593 2.710513 3.967753 3.082948 16 17 18 19 20 16 C 0.000000 17 C 2.405485 0.000000 18 C 1.390045 1.387782 0.000000 19 H 2.141169 3.861116 3.385027 0.000000 20 H 3.857461 2.138793 3.380357 4.287969 0.000000 21 H 1.082862 3.386650 2.147031 2.464130 4.940288 22 H 3.387691 1.082651 2.146202 4.943763 2.460167 23 H 2.147405 2.145118 1.082983 4.278138 4.273476 24 H 8.574614 7.756233 8.535417 8.142747 6.529095 25 H 8.209948 7.433010 8.072508 8.107108 6.650361 26 C 8.667203 8.646765 9.059561 7.727861 7.697762 27 C 8.995201 8.692178 9.179850 8.396655 7.819022 28 H 5.551628 5.864021 5.435662 6.487298 6.969135 29 H 7.593875 7.368808 7.614338 7.593521 7.199971 30 H 3.589672 3.534350 3.779580 3.579478 3.488885 31 H 9.343893 9.522895 9.834424 8.296263 8.662172 32 H 8.990524 8.839013 9.368451 7.946266 7.647311 33 H 9.005539 8.843065 9.201114 8.518652 8.222014 34 H 7.091653 7.491472 7.618162 6.232707 7.027688 35 H 6.971737 7.322021 7.589427 5.734250 6.474653 36 H 7.391325 7.404246 7.314097 7.884501 7.917727 37 H 3.149274 3.632099 3.152444 4.160075 4.817517 38 H 10.034077 9.619279 10.175033 9.428954 8.635992 39 O 4.553558 5.186895 5.393407 2.815369 4.346219 40 H 5.385190 6.076612 6.278560 3.495487 5.130308 41 H 5.108240 4.457710 5.306888 4.286296 2.693185 21 22 23 24 25 21 H 0.000000 22 H 4.282116 0.000000 23 H 2.473176 2.472554 0.000000 24 H 9.363042 7.988928 9.298241 0.000000 25 H 8.909882 7.596390 8.682552 1.753137 0.000000 26 C 9.223153 9.185688 9.870353 2.882524 3.411386 27 C 9.589884 9.075607 9.895319 2.166662 2.212079 28 H 5.592758 6.133297 5.385061 7.431308 6.052571 29 H 8.049183 7.665158 8.082349 3.808389 2.336143 30 H 4.300416 4.215674 4.579995 5.076847 4.676491 31 H 9.811374 10.109889 10.629294 3.889905 4.292314 32 H 9.622304 9.365743 10.242908 2.755509 3.813799 33 H 9.507838 9.229325 9.834294 3.048888 2.447894 34 H 7.484839 8.145864 8.353865 4.081491 3.869128 35 H 7.479336 8.050118 8.481208 4.030086 4.507005 36 H 7.606021 7.626623 7.470755 6.144037 4.546229 37 H 3.404467 4.172790 3.408615 7.005087 6.093807 38 H 10.654796 9.947240 10.889047 2.412335 2.705076 39 O 5.158509 6.129486 6.440159 7.664670 8.233872 40 H 5.926193 7.014245 7.325325 7.653704 8.352051 41 H 6.061155 5.063381 6.357648 6.423991 7.144444 26 27 28 29 30 26 C 0.000000 27 C 1.527206 0.000000 28 H 7.443897 7.029942 0.000000 29 H 3.823431 2.939118 4.272827 0.000000 30 H 5.295242 5.442183 4.275173 4.290883 0.000000 31 H 1.091146 2.186472 7.921619 4.351047 6.088883 32 H 1.093716 2.154062 8.285267 4.704828 5.682746 33 H 2.147914 1.092851 6.420814 2.272819 5.509799 34 H 2.170189 2.824216 5.710743 3.080556 3.963567 35 H 2.197888 3.415816 6.934042 4.490915 4.047417 36 H 6.105542 5.363233 2.473690 2.452545 4.937978 37 H 7.113464 7.049307 2.481006 4.940720 2.451990 38 H 2.186065 1.091253 7.968653 3.754852 6.465670 39 O 7.325161 8.241590 8.574042 8.404563 4.657005 40 H 7.061122 8.114618 9.062246 8.558725 5.137016 41 H 7.063997 7.635722 8.577888 7.926440 4.382669 31 32 33 34 35 31 H 0.000000 32 H 1.760760 0.000000 33 H 2.468252 3.047991 0.000000 34 H 2.451380 3.060115 2.678375 0.000000 35 H 2.653553 2.450117 3.796011 1.765626 0.000000 36 H 6.485737 7.046867 4.558158 4.776958 6.323120 37 H 7.749549 7.728909 6.774728 5.378088 6.007482 38 H 2.594873 2.476778 1.759968 3.843735 4.295103 39 O 7.934412 7.152747 8.696696 6.530684 5.314150 40 H 7.586895 6.822190 8.610748 6.404304 5.030661 41 H 7.931707 6.727017 8.260713 6.752780 5.577822 36 37 38 39 40 36 H 0.000000 37 H 4.284405 0.000000 38 H 6.141237 8.085339 0.000000 39 O 9.419959 6.307466 9.114944 0.000000 40 H 9.729148 6.910455 8.944966 0.960064 0.000000 41 H 9.183060 6.388974 8.378908 2.589244 3.079497 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3709055 0.1892970 0.1390279 Leave Link 202 at Fri Mar 2 00:21:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7274665351 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027445320 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7247220031 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 392.481 Ang**2 GePol: Cavity volume = 493.856 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147022303 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7100197728 Hartrees. Leave Link 301 at Fri Mar 2 00:21:46 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87859. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 847 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 00:21:48 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 00:21:49 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000107 0.000042 0.000068 Rot= 1.000000 0.000010 -0.000015 -0.000026 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18652961803 Leave Link 401 at Fri Mar 2 00:21:56 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 2145 1541. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 1156 1101. E= -1403.72371182164 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72371182164 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 5.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=9.70D-04 OVMax= 1.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 E= -1403.72377170608 Delta-E= -0.000059884443 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72377170608 IErMin= 2 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 5.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-01 0.979D+00 Coeff: 0.211D-01 0.979D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=4.48D-04 DE=-5.99D-05 OVMax= 6.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.50D-06 CP: 1.00D+00 1.00D+00 E= -1403.72377312324 Delta-E= -0.000001417162 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72377312324 IErMin= 2 ErrMin= 8.08D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-01 0.549D+00 0.522D+00 Coeff: -0.715D-01 0.549D+00 0.522D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.64D-04 DE=-1.42D-06 OVMax= 3.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.09D+00 5.58D-01 E= -1403.72377666964 Delta-E= -0.000003546403 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72377666964 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.183D-01 0.658D-01 0.927D+00 Coeff: -0.110D-01 0.183D-01 0.658D-01 0.927D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=3.63D-05 DE=-3.55D-06 OVMax= 8.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.10D+00 5.90D-01 1.13D+00 E= -1403.72377671187 Delta-E= -0.000000042228 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72377671187 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.385D-01-0.148D-01 0.421D+00 0.632D+00 Coeff: 0.828D-03-0.385D-01-0.148D-01 0.421D+00 0.632D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=9.48D-06 DE=-4.22D-08 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.10D+00 5.97D-01 1.18D+00 8.58D-01 E= -1403.72377672540 Delta-E= -0.000000013529 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72377672540 IErMin= 6 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.191D-01-0.141D-01 0.740D-01 0.282D+00 0.675D+00 Coeff: 0.161D-02-0.191D-01-0.141D-01 0.740D-01 0.282D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=3.35D-06 DE=-1.35D-08 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 1.10D+00 5.99D-01 1.20D+00 8.79D-01 CP: 8.73D-01 E= -1403.72377672712 Delta-E= -0.000000001713 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72377672712 IErMin= 7 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.382D-02-0.386D-02-0.712D-02 0.491D-01 0.254D+00 Coeff-Com: 0.711D+00 Coeff: 0.510D-03-0.382D-02-0.386D-02-0.712D-02 0.491D-01 0.254D+00 Coeff: 0.711D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=1.76D-06 DE=-1.71D-09 OVMax= 5.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.10D+00 5.99D-01 1.20D+00 9.07D-01 CP: 9.56D-01 9.25D-01 E= -1403.72377672726 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72377672726 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.124D-02 0.383D-03-0.156D-01-0.216D-01 0.159D-01 Coeff-Com: 0.320D+00 0.699D+00 Coeff: -0.204D-04 0.124D-02 0.383D-03-0.156D-01-0.216D-01 0.159D-01 Coeff: 0.320D+00 0.699D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=5.55D-07 DE=-1.47D-10 OVMax= 1.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 1.00D+00 1.10D+00 5.99D-01 1.20D+00 9.10D-01 CP: 9.84D-01 1.03D+00 9.81D-01 E= -1403.72377672716 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1403.72377672726 IErMin= 9 ErrMin= 2.91D-08 ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-04 0.915D-03 0.558D-03-0.563D-02-0.140D-01-0.195D-01 Coeff-Com: 0.577D-01 0.263D+00 0.717D+00 Coeff: -0.625D-04 0.915D-03 0.558D-03-0.563D-02-0.140D-01-0.195D-01 Coeff: 0.577D-01 0.263D+00 0.717D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.97D-07 DE= 1.04D-10 OVMax= 5.82D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72377673 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398787794237D+03 PE=-6.846405113581D+03 EE= 2.271183522844D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Fri Mar 2 00:36:46 2018, MaxMem= 3087007744 cpu: 10619.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 00:36:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57750662D+02 Leave Link 801 at Fri Mar 2 00:36:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 00:36:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 00:36:47 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 00:36:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 00:36:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40781 LenP2D= 87859. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Fri Mar 2 00:37:07 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 00:37:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 00:40:56 2018, MaxMem= 3087007744 cpu: 2739.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.35331902D+00-3.31259496D-01 2.86025807D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000348360 -0.000406981 0.000174748 2 6 -0.000061825 -0.000023741 0.000058262 3 6 0.000010953 0.000047473 0.000020593 4 6 -0.000039907 -0.000072492 0.000108639 5 6 0.000071362 0.000086659 0.000029651 6 6 0.000041507 -0.000041707 0.000118856 7 6 0.000094845 0.000040815 0.000078963 8 8 0.001549897 0.000381377 0.000126117 9 14 -0.000034916 0.000088983 -0.000187724 10 1 -0.001671394 -0.000505645 -0.000262658 11 6 0.000174270 -0.000164341 0.000196032 12 6 -0.000223696 0.000144031 -0.000043719 13 6 0.000044188 0.000001214 -0.000062046 14 6 0.000094494 -0.000027573 -0.000055470 15 6 0.000048927 -0.000003223 -0.000041405 16 6 0.000158637 -0.000057040 -0.000039206 17 6 0.000112452 -0.000038028 -0.000029058 18 6 0.000167364 -0.000074615 -0.000032039 19 1 -0.000001282 0.000000234 0.000002065 20 1 -0.000001293 -0.000000407 0.000001051 21 1 -0.000010128 -0.000002059 0.000008281 22 1 -0.000006412 0.000002322 0.000002426 23 1 -0.000008589 0.000003401 0.000007265 24 1 0.000006335 0.000004831 -0.000008009 25 1 0.000009387 0.000003022 0.000008214 26 6 0.000062784 0.000043370 0.000037200 27 6 -0.000003265 0.000236597 -0.000089331 28 1 -0.000002209 -0.000002147 0.000002142 29 1 0.000007891 -0.000001262 0.000000914 30 1 0.000004680 0.000007303 -0.000007657 31 1 -0.000001969 -0.000001672 -0.000003941 32 1 0.000005218 -0.000006174 0.000011810 33 1 -0.000006054 0.000004654 -0.000010166 34 1 -0.000006368 0.000011655 -0.000016634 35 1 0.000004714 0.000002201 -0.000003933 36 1 0.000009665 -0.000005780 0.000007732 37 1 -0.000002042 0.000003922 -0.000005062 38 1 -0.000005946 -0.000007667 0.000007217 39 8 -0.000234381 0.000233538 -0.000163118 40 1 0.000011133 0.000047066 0.000063685 41 1 -0.000020670 0.000047889 -0.000010685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671394 RMS 0.000231822 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 00:40:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 300 Point Number: 136 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.900192 -0.177987 -1.201350 2 6 1.889389 -0.375379 0.620719 3 6 3.001328 -0.754307 1.373886 4 6 0.680780 -0.153009 1.279168 5 6 2.904769 -0.908730 2.748527 6 6 0.579235 -0.316988 2.654779 7 6 1.691908 -0.692698 3.391755 8 8 -1.272468 -0.184079 -2.081133 9 14 -2.618431 0.663646 -1.703489 10 1 -0.380723 0.174983 -1.940315 11 6 1.993153 -1.949440 -1.793474 12 6 3.685453 0.145208 -1.627052 13 6 -2.781269 1.064144 0.104813 14 6 -3.289238 0.133555 1.016245 15 6 -2.355329 2.301942 0.590691 16 6 -3.368628 0.432313 2.368994 17 6 -2.424920 2.603894 1.944718 18 6 -2.933786 1.667954 2.834106 19 1 -3.635768 -0.830116 0.660336 20 1 -1.966413 3.046276 -0.096974 21 1 -3.770430 -0.296166 3.062148 22 1 -2.088375 3.568106 2.304117 23 1 -2.995492 1.901827 3.889733 24 1 3.692238 0.825981 -2.480048 25 1 4.197554 0.653755 -0.810173 26 6 3.219874 -2.008598 -2.705847 27 6 4.314405 -1.196940 -2.016230 28 1 1.618669 -0.814316 4.465028 29 1 3.953649 -0.931311 0.888545 30 1 -0.194393 0.152986 0.716130 31 1 3.527726 -3.038290 -2.894422 32 1 2.985322 -1.555139 -3.673098 33 1 4.645142 -1.732474 -1.122843 34 1 2.121306 -2.608796 -0.933100 35 1 1.070990 -2.229922 -2.300846 36 1 3.777406 -1.199059 3.320051 37 1 -0.370499 -0.140740 3.144084 38 1 5.188029 -1.058494 -2.655329 39 8 -3.878549 -0.306392 -2.095217 40 1 -3.753935 -0.908848 -2.832265 41 1 -2.635144 1.935662 -2.457605 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11166 NET REACTION COORDINATE UP TO THIS POINT = 15.80568 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. Point Number137 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 00:40:58 2018, MaxMem= 3087007744 cpu: 24.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.897483 -0.180650 -1.200337 2 6 0 1.888295 -0.376233 0.621942 3 6 0 3.001280 -0.753652 1.374388 4 6 0 0.680054 -0.154530 1.281269 5 6 0 2.906075 -0.907349 2.749205 6 6 0 0.579869 -0.317854 2.657078 7 6 0 1.693513 -0.692126 3.393316 8 8 0 -1.274077 -0.186335 -2.081453 9 14 0 -2.618937 0.664502 -1.704962 10 1 0 -0.386327 0.175638 -1.943418 11 6 0 1.995921 -1.952557 -1.790274 12 6 0 3.681532 0.147728 -1.627614 13 6 0 -2.780570 1.064434 0.103542 14 6 0 -3.287466 0.133239 1.014975 15 6 0 -2.354308 2.302003 0.589714 16 6 0 -3.365640 0.431231 2.367960 17 6 0 -2.422681 2.603200 1.943990 18 6 0 -2.930568 1.666697 2.833337 19 1 0 -3.634141 -0.830329 0.658915 20 1 0 -1.966182 3.046783 -0.097920 21 1 0 -3.766691 -0.297680 3.061097 22 1 0 -2.086013 3.567288 2.303603 23 1 0 -2.991371 1.899995 3.889138 24 1 0 3.685434 0.828840 -2.480422 25 1 0 4.193013 0.657581 -0.811121 26 6 0 3.221024 -2.008055 -2.705031 27 6 0 4.314191 -1.192475 -2.017758 28 1 0 1.621295 -0.813231 4.466724 29 1 0 3.953344 -0.930066 0.888269 30 1 0 -0.195809 0.150354 0.718719 31 1 0 3.531990 -3.036825 -2.893786 32 1 0 2.983056 -1.555724 -3.671991 33 1 0 4.648511 -1.726638 -1.124886 34 1 0 2.128566 -2.610257 -0.929319 35 1 0 1.073813 -2.237385 -2.295301 36 1 0 3.779508 -1.196436 3.320199 37 1 0 -0.369600 -0.142222 3.147111 38 1 0 5.186118 -1.051286 -2.658566 39 8 0 -3.881575 -0.302071 -2.097498 40 1 0 -3.757856 -0.903777 -2.835066 41 1 0 -2.632415 1.937337 -2.458247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832768 0.000000 3 C 2.859354 1.395477 0.000000 4 C 2.764269 1.394170 2.399106 0.000000 5 C 4.140559 2.417273 1.386654 2.770693 0.000000 6 C 4.078551 2.420158 2.774607 1.389086 2.401505 7 C 4.626539 2.796112 2.406265 2.403508 1.389786 8 O 3.291685 4.164732 5.526604 3.889413 6.428746 9 Si 4.622443 5.178103 6.563566 4.524570 7.268843 10 H 2.427941 3.472684 4.831904 3.412446 5.833822 11 C 1.870126 2.883603 3.530327 3.794573 4.746336 12 C 1.863660 2.924164 3.207373 4.190684 4.568486 13 C 5.013433 4.913507 6.192760 3.853418 6.574602 14 C 5.647108 5.215605 6.361138 3.986845 6.515391 15 C 5.238853 5.017336 6.215711 3.964866 6.529546 16 C 6.388083 5.595034 6.552007 4.229853 6.424294 17 C 6.024983 5.404566 6.404080 4.203717 6.431793 18 C 6.556927 5.682013 6.570650 4.331556 6.379592 19 H 5.871777 5.541197 6.674323 4.410930 6.866561 20 H 5.153596 5.205019 6.425470 4.376429 6.890585 21 H 7.089174 6.159100 6.989874 4.791850 6.707815 22 H 6.495604 5.845893 6.739029 4.748498 6.718771 23 H 7.357495 6.298168 7.019806 4.949891 6.630271 24 H 2.419599 3.782403 4.222785 4.914230 5.565137 25 H 2.474587 2.904164 2.861513 4.168753 4.096478 26 C 2.712061 3.937990 4.273579 5.077664 5.573099 27 C 2.744530 3.676852 3.663735 5.016758 4.978757 28 H 5.708942 3.878738 3.386805 3.386288 2.146949 29 H 3.024974 2.154552 1.083448 3.386788 2.135502 30 H 2.859058 2.151777 3.386518 1.084690 3.855294 31 H 3.700962 4.705404 4.869481 5.819987 6.063809 32 H 3.029583 4.585582 5.109754 5.639321 6.454306 33 H 3.156569 3.534657 3.147450 4.899975 4.326187 34 H 2.455574 2.730386 3.084749 3.607698 4.127463 35 H 2.471344 3.554937 4.402637 4.157546 5.529306 36 H 5.000908 3.395587 2.141933 3.853494 1.082816 37 H 4.903208 3.395486 3.857360 2.140862 3.387299 38 H 3.701292 4.700326 4.596392 6.052362 5.870545 39 O 5.849543 6.379048 7.722151 5.678582 8.362361 40 H 5.931114 6.641402 7.964167 6.099232 8.694370 41 H 5.156373 5.939443 7.325914 5.415934 8.116936 6 7 8 9 10 6 C 0.000000 7 C 1.386482 0.000000 8 O 5.089998 6.247840 0.000000 9 Si 5.497706 6.813965 1.635335 0.000000 10 H 4.726693 5.793055 0.968596 2.297912 0.000000 11 C 4.945340 5.343196 3.727895 5.305958 3.198088 12 C 5.309958 5.465099 4.987547 6.322100 4.080194 13 C 4.441150 5.824564 2.933964 1.859236 3.272981 14 C 4.225667 5.581029 3.707254 2.850830 4.143730 15 C 4.443764 5.762800 3.807080 2.831427 3.848524 16 C 4.026383 5.282833 4.955129 4.147370 5.246868 17 C 4.249277 5.468343 5.030406 4.136656 5.015151 18 C 4.036419 5.221088 5.507527 4.658076 5.613716 19 H 4.691819 5.989988 3.673452 2.975412 4.281636 20 H 5.039163 6.289797 3.855705 2.946852 3.761021 21 H 4.365344 5.484505 5.715886 4.995844 6.057728 22 H 4.725061 5.797837 5.829035 4.977828 5.694683 23 H 4.380706 5.377088 6.553612 5.741002 6.616523 24 H 6.111739 6.386070 5.078041 6.354010 4.158640 25 H 5.102419 5.074101 5.675827 6.870347 4.741806 26 C 6.211658 6.422990 4.890137 6.499834 4.285037 27 C 6.046835 6.033077 5.678478 7.184321 4.896134 28 H 2.145877 1.082629 7.187127 7.632364 6.789575 29 H 3.857956 3.382116 6.057913 7.243092 5.298470 30 H 2.139656 3.381240 3.019434 3.465563 2.669065 31 H 6.849811 6.957389 5.646544 7.276471 5.155223 32 H 6.882204 7.233760 4.746390 6.338843 4.163931 33 H 5.730774 5.496942 6.193916 7.672669 5.444101 34 H 4.529439 4.749071 4.333681 5.819318 3.887711 35 H 5.334289 5.927244 3.124919 4.733482 2.842272 36 H 3.383685 2.147335 7.465712 8.345983 6.851455 37 H 1.082807 2.149291 5.306402 5.408598 5.100470 38 H 7.071882 6.996610 6.543341 8.048116 5.750558 39 O 6.520025 7.834717 2.610115 1.637865 3.531106 40 H 7.023020 8.279793 2.692920 2.243606 3.650669 41 H 6.447573 7.737475 2.548929 1.479097 2.900611 11 12 13 14 15 11 C 0.000000 12 C 2.697951 0.000000 13 C 5.958492 6.752482 0.000000 14 C 6.335151 7.453215 1.398134 0.000000 15 C 6.533767 6.781505 1.396295 2.398993 0.000000 16 C 7.191640 8.106024 2.422983 1.387617 2.772137 17 C 7.363673 7.486462 2.425518 2.776982 1.389050 18 C 7.664664 8.119558 2.799465 2.405267 2.401985 19 H 6.241435 7.726829 2.151081 1.084171 3.384415 20 H 6.599675 6.530020 2.152562 3.387191 1.085440 21 H 7.712465 8.812402 3.402194 2.145219 3.854986 22 H 7.993166 7.772544 3.403962 3.859630 2.147172 23 H 8.483570 8.833608 3.882440 3.386726 3.384326 24 H 3.326699 1.091426 6.967179 7.830900 6.933573 25 H 3.549476 1.090057 7.045069 7.717974 6.894482 26 C 1.529947 2.453629 7.303930 7.796411 7.779221 27 C 2.450276 1.532519 7.741394 8.290970 7.967382 28 H 6.370905 6.504535 6.476064 6.075056 6.367206 29 H 3.471540 2.750489 7.066783 7.319563 7.093793 30 H 3.939665 4.532003 2.809800 3.105866 3.050468 31 H 2.180111 3.430296 8.102636 8.475417 8.676772 32 H 2.161659 2.751198 7.371517 8.008726 7.844211 33 H 2.744088 2.168186 8.030589 8.427211 8.258891 34 H 1.091516 3.241265 6.218503 6.374987 6.821578 35 H 1.089248 3.596494 5.613619 5.966451 6.378195 36 H 5.465330 5.128082 7.648074 7.551438 7.570887 37 H 5.766348 6.268472 4.065969 3.624337 4.056301 38 H 3.426890 2.182722 8.693309 9.311263 8.868703 39 O 6.112565 7.591028 2.814982 3.198429 4.041640 40 H 5.941168 7.609737 3.669381 4.014908 4.896538 41 H 6.082676 6.615026 2.710474 3.968266 3.082270 16 17 18 19 20 16 C 0.000000 17 C 2.405488 0.000000 18 C 1.390050 1.387777 0.000000 19 H 2.141136 3.861111 3.385006 0.000000 20 H 3.857481 2.138820 3.380376 4.287993 0.000000 21 H 1.082863 3.386650 2.147034 2.464095 4.940310 22 H 3.387690 1.082651 2.146192 4.943758 2.460203 23 H 2.147400 2.145113 1.082978 4.278103 4.273496 24 H 8.566362 7.748086 8.526988 8.135383 6.521990 25 H 8.203111 7.425865 8.065097 8.101804 6.644744 26 C 8.664266 8.644563 9.056457 7.726348 7.697760 27 C 8.991705 8.688385 9.175757 8.394743 7.816660 28 H 5.551848 5.864293 5.434837 6.489939 6.971777 29 H 7.590135 7.365610 7.610172 7.591606 7.199214 30 H 3.584232 3.532237 3.774893 3.575954 3.491478 31 H 9.342949 9.522188 9.832991 8.297213 8.663547 32 H 8.985263 8.835037 9.363452 7.941678 7.645391 33 H 9.004610 8.841224 9.199168 8.519838 8.221580 34 H 7.092884 7.493323 7.618711 6.236941 7.032801 35 H 6.969668 7.323136 7.588139 5.733414 6.480161 36 H 7.389804 7.402589 7.311613 7.885345 7.918421 37 H 3.148361 3.633177 3.151063 4.161951 4.821726 38 H 10.029775 9.614188 10.170006 9.426106 8.631713 39 O 4.554584 5.186771 5.393848 2.817462 4.345327 40 H 5.385867 6.076261 6.278736 3.496942 5.129228 41 H 5.108645 4.457247 5.306882 4.287205 2.691817 21 22 23 24 25 21 H 0.000000 22 H 4.282109 0.000000 23 H 2.473166 2.472542 0.000000 24 H 9.354767 7.980952 9.289693 0.000000 25 H 8.903005 7.589076 8.674757 1.753150 0.000000 26 C 9.219642 9.183437 9.866599 2.883417 3.411345 27 C 9.586245 9.071500 9.890704 2.166820 2.212095 28 H 5.592135 6.132877 5.382554 7.431010 6.052493 29 H 8.044877 7.661802 8.077347 3.809673 2.337946 30 H 4.294028 4.214282 4.574710 5.075322 4.675409 31 H 9.809909 10.108864 10.627064 3.890730 4.292212 32 H 9.616457 9.362074 10.237502 2.756685 3.814091 33 H 9.506840 9.226809 9.831618 3.048847 2.447536 34 H 7.485019 8.147180 8.353063 4.081317 3.867128 35 H 7.475557 8.051624 8.478852 4.031944 4.506998 36 H 7.603948 7.624361 7.467020 6.144738 4.547105 37 H 3.401734 4.173493 3.405134 7.003956 6.093006 38 H 10.650599 9.941742 10.883649 2.412190 2.705465 39 O 5.159876 6.129084 6.440603 7.660628 8.232538 40 H 5.927240 7.013658 7.325541 7.650510 8.351677 41 H 6.061769 5.062659 6.357636 6.414396 7.137035 26 27 28 29 30 26 C 0.000000 27 C 1.527262 0.000000 28 H 7.444515 7.031644 0.000000 29 H 3.822324 2.940079 4.272873 0.000000 30 H 5.296748 5.443491 4.275267 4.290866 0.000000 31 H 1.091191 2.186525 7.922893 4.349703 6.091370 32 H 1.093728 2.154148 8.285190 4.704134 5.682800 33 H 2.147970 1.092850 6.423741 2.273890 5.512660 34 H 2.170084 2.823431 5.709983 3.075140 3.967332 35 H 2.197950 3.415980 6.932023 4.487305 4.049390 36 H 6.105246 5.364670 2.473712 2.452642 4.938085 37 H 7.114878 7.051014 2.480987 4.940740 2.452120 38 H 2.186129 1.091249 7.970846 3.756922 6.466462 39 O 7.329829 8.244378 8.580902 8.408041 4.660541 40 H 7.066902 8.118453 9.069708 8.563091 5.140891 41 H 7.063268 7.631847 8.579912 7.924228 4.384457 31 32 33 34 35 31 H 0.000000 32 H 1.760850 0.000000 33 H 2.468241 3.048064 0.000000 34 H 2.451670 3.060137 2.677527 0.000000 35 H 2.653285 2.450540 3.795945 1.765629 0.000000 36 H 6.485515 7.046569 4.560160 4.773144 6.319668 37 H 7.752004 7.729065 6.778036 5.380457 6.007745 38 H 2.594962 2.476887 1.759913 3.843085 4.295328 39 O 7.941909 7.153590 8.702743 6.543254 5.323574 40 H 7.595736 6.823883 8.617936 6.418249 5.041318 41 H 7.932961 6.723701 8.259204 6.759081 5.584888 36 37 38 39 40 36 H 0.000000 37 H 4.284440 0.000000 38 H 6.143716 8.086920 0.000000 39 O 9.425684 6.313908 9.115876 0.000000 40 H 9.735748 6.917130 8.946932 0.959876 0.000000 41 H 9.182795 6.392568 8.372661 2.589496 3.079048 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3706724 0.1893925 0.1390438 Leave Link 202 at Fri Mar 2 00:40:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7310204395 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027444628 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7282759767 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 392.451 Ang**2 GePol: Cavity volume = 493.852 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147070851 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7135688916 Hartrees. Leave Link 301 at Fri Mar 2 00:41:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87870. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 00:41:02 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 00:41:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000080 0.000104 -0.000001 Rot= 1.000000 0.000008 -0.000017 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18658191368 Leave Link 401 at Fri Mar 2 00:41:10 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 9.77D-15 for 2082 1562. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-14 for 1224 1104. E= -1403.72376953099 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72376953099 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=7.31D-04 OVMax= 9.53D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 E= -1403.72379943375 Delta-E= -0.000029902760 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72379943375 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.102D+01 Coeff: -0.231D-01 0.102D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=2.40D-04 DE=-2.99D-05 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 1.08D+00 E= -1403.72380027985 Delta-E= -0.000000846106 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72380027985 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.551D+00 0.511D+00 Coeff: -0.625D-01 0.551D+00 0.511D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.46D-04 DE=-8.46D-07 OVMax= 1.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.11D+00 5.79D-01 E= -1403.72380130368 Delta-E= -0.000001023825 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72380130368 IErMin= 4 ErrMin= 3.87D-06 ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02-0.920D-02 0.817D-01 0.936D+00 Coeff: -0.815D-02-0.920D-02 0.817D-01 0.936D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=3.05D-05 DE=-1.02D-06 OVMax= 4.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.11D+00 6.61D-01 1.08D+00 E= -1403.72380132828 Delta-E= -0.000000024602 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72380132828 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.332D-01-0.138D-02 0.297D+00 0.737D+00 Coeff: 0.756D-03-0.332D-01-0.138D-02 0.297D+00 0.737D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=7.83D-06 DE=-2.46D-08 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.64D-08 CP: 1.00D+00 1.11D+00 6.66D-01 1.12D+00 9.68D-01 E= -1403.72380133042 Delta-E= -0.000000002136 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72380133042 IErMin= 6 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.159D-01-0.925D-02 0.499D-01 0.378D+00 0.596D+00 Coeff: 0.125D-02-0.159D-01-0.925D-02 0.499D-01 0.378D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.48D-06 DE=-2.14D-09 OVMax= 6.92D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.11D+00 6.68D-01 1.13D+00 1.03D+00 CP: 9.31D-01 E= -1403.72380133105 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72380133105 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.158D-02-0.281D-02-0.157D-01 0.413D-01 0.188D+00 Coeff-Com: 0.790D+00 Coeff: 0.318D-03-0.158D-02-0.281D-02-0.157D-01 0.413D-01 0.188D+00 Coeff: 0.790D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.49D-06 DE=-6.38D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.11D+00 6.69D-01 1.14D+00 1.06D+00 CP: 1.02D+00 9.62D-01 E= -1403.72380133106 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72380133106 IErMin= 8 ErrMin= 8.81D-08 ErrMax= 8.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-04 0.180D-02 0.933D-04-0.159D-01-0.402D-01-0.318D-02 Coeff-Com: 0.374D+00 0.683D+00 Coeff: -0.481D-04 0.180D-02 0.933D-04-0.159D-01-0.402D-01-0.318D-02 Coeff: 0.374D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.13D-09 MaxDP=4.89D-07 DE=-8.64D-12 OVMax= 1.06D-06 Error on total polarization charges = 0.00966 SCF Done: E(RM062X) = -1403.72380133 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 KE= 1.398792077612D+03 PE=-6.846415436972D+03 EE= 2.271185989137D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Fri Mar 2 00:54:22 2018, MaxMem= 3087007744 cpu: 9425.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 00:54:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57654025D+02 Leave Link 801 at Fri Mar 2 00:54:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 00:54:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 00:54:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 00:54:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 00:54:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87870. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Fri Mar 2 00:54:43 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 00:54:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 00:58:31 2018, MaxMem= 3087007744 cpu: 2737.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.34546484D+00-3.26969831D-01 2.83101618D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000328071 -0.000350561 0.000142712 2 6 -0.000034344 -0.000033207 0.000065505 3 6 -0.000000454 0.000048722 0.000023832 4 6 -0.000020123 -0.000076935 0.000115437 5 6 0.000077127 0.000088267 0.000028748 6 6 0.000047282 -0.000037621 0.000120388 7 6 0.000099977 0.000043775 0.000078679 8 8 -0.001249311 -0.000335766 -0.000270188 9 14 -0.000084862 0.000070797 -0.000153036 10 1 0.001019913 0.000288646 0.000124716 11 6 0.000181533 -0.000142479 0.000179939 12 6 -0.000203203 0.000126480 -0.000038679 13 6 0.000024395 0.000005105 -0.000048796 14 6 0.000085814 -0.000023322 -0.000051171 15 6 0.000040290 -0.000002060 -0.000047349 16 6 0.000157865 -0.000059440 -0.000048464 17 6 0.000106568 -0.000041897 -0.000036264 18 6 0.000165453 -0.000068260 -0.000039689 19 1 -0.000001470 0.000000370 0.000003197 20 1 -0.000000294 -0.000004146 0.000005225 21 1 -0.000006981 -0.000003466 0.000006057 22 1 -0.000002361 0.000000463 0.000001183 23 1 -0.000006614 0.000004241 0.000010735 24 1 0.000010672 -0.000022236 0.000012561 25 1 0.000004271 -0.000009484 -0.000000149 26 6 0.000075958 0.000037307 0.000046790 27 6 -0.000027923 0.000255360 -0.000087878 28 1 -0.000003583 -0.000001528 -0.000002375 29 1 -0.000002259 -0.000001023 -0.000000579 30 1 -0.000006219 0.000005054 -0.000012499 31 1 -0.000014617 0.000022780 -0.000001050 32 1 0.000009090 -0.000008887 0.000011052 33 1 -0.000007353 0.000000369 -0.000006114 34 1 -0.000004558 0.000011471 -0.000003694 35 1 0.000000509 0.000011827 -0.000009107 36 1 -0.000006037 -0.000003770 -0.000002566 37 1 -0.000001572 0.000003028 -0.000004096 38 1 -0.000007896 -0.000011139 0.000003414 39 8 -0.000101097 0.000374525 -0.000013875 40 1 -0.000006298 -0.000111775 -0.000108176 41 1 0.000020781 -0.000049587 0.000005623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249311 RMS 0.000174768 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 00:58:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 300 Point Number: 137 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.897483 -0.180650 -1.200337 2 6 1.888295 -0.376233 0.621942 3 6 3.001280 -0.753652 1.374388 4 6 0.680054 -0.154530 1.281269 5 6 2.906075 -0.907349 2.749205 6 6 0.579869 -0.317854 2.657078 7 6 1.693513 -0.692126 3.393316 8 8 -1.274077 -0.186335 -2.081453 9 14 -2.618937 0.664502 -1.704962 10 1 -0.386327 0.175638 -1.943418 11 6 1.995921 -1.952557 -1.790274 12 6 3.681532 0.147728 -1.627614 13 6 -2.780570 1.064434 0.103542 14 6 -3.287466 0.133239 1.014975 15 6 -2.354308 2.302003 0.589714 16 6 -3.365640 0.431231 2.367960 17 6 -2.422681 2.603200 1.943990 18 6 -2.930568 1.666697 2.833337 19 1 -3.634141 -0.830329 0.658915 20 1 -1.966182 3.046783 -0.097920 21 1 -3.766691 -0.297680 3.061097 22 1 -2.086013 3.567288 2.303603 23 1 -2.991371 1.899995 3.889138 24 1 3.685434 0.828840 -2.480422 25 1 4.193013 0.657581 -0.811121 26 6 3.221024 -2.008055 -2.705031 27 6 4.314191 -1.192475 -2.017758 28 1 1.621295 -0.813231 4.466724 29 1 3.953344 -0.930066 0.888269 30 1 -0.195809 0.150354 0.718719 31 1 3.531990 -3.036825 -2.893786 32 1 2.983056 -1.555724 -3.671991 33 1 4.648511 -1.726638 -1.124886 34 1 2.128566 -2.610257 -0.929319 35 1 1.073813 -2.237385 -2.295301 36 1 3.779508 -1.196436 3.320199 37 1 -0.369600 -0.142222 3.147111 38 1 5.186118 -1.051286 -2.658566 39 8 -3.881575 -0.302071 -2.097498 40 1 -3.757856 -0.903777 -2.835066 41 1 -2.632415 1.937337 -2.458247 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11193 NET REACTION COORDINATE UP TO THIS POINT = 15.91761 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. Point Number138 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 00:58:32 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.894886 -0.183592 -1.199030 2 6 0 1.887400 -0.377054 0.623391 3 6 0 3.001426 -0.752898 1.375087 4 6 0 0.679521 -0.155966 1.283543 5 6 0 2.907576 -0.905777 2.750066 6 6 0 0.580721 -0.318466 2.659571 7 6 0 1.695348 -0.691263 3.395066 8 8 0 -1.277310 -0.187257 -2.085124 9 14 0 -2.619686 0.665649 -1.706491 10 1 0 -0.385639 0.168785 -1.944050 11 6 0 1.998605 -1.955628 -1.787244 12 6 0 3.677633 0.150091 -1.627986 13 6 0 -2.779734 1.064508 0.102441 14 6 0 -3.285603 0.132751 1.013888 15 6 0 -2.353228 2.301876 0.588848 16 6 0 -3.362524 0.430011 2.367104 17 6 0 -2.420404 2.602388 1.943341 18 6 0 -2.927272 1.665348 2.832693 19 1 0 -3.632546 -0.830659 0.657658 20 1 0 -1.965842 3.047038 -0.098768 21 1 0 -3.762959 -0.299255 3.060241 22 1 0 -2.083701 3.566404 2.303120 23 1 0 -2.987370 1.898197 3.888646 24 1 0 3.679110 0.831339 -2.480611 25 1 0 4.188428 0.661007 -0.811741 26 6 0 3.222220 -2.007461 -2.704145 27 6 0 4.313805 -1.188243 -2.018851 28 1 0 1.624055 -0.811942 4.468577 29 1 0 3.953150 -0.928934 0.888156 30 1 0 -0.197060 0.147778 0.721401 31 1 0 3.535968 -3.035273 -2.893250 32 1 0 2.981174 -1.556095 -3.670766 33 1 0 4.651103 -1.721173 -1.126395 34 1 0 2.135116 -2.611961 -0.925915 35 1 0 1.076683 -2.244198 -2.290458 36 1 0 3.781670 -1.193919 3.320486 37 1 0 -0.368507 -0.143388 3.150255 38 1 0 5.184321 -1.044673 -2.660972 39 8 0 -3.884232 -0.298142 -2.099216 40 1 0 -3.761764 -0.901314 -2.835942 41 1 0 -2.631328 1.938899 -2.458782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832676 0.000000 3 C 2.859128 1.395478 0.000000 4 C 2.764244 1.394149 2.399156 0.000000 5 C 4.140345 2.417241 1.386632 2.770765 0.000000 6 C 4.078483 2.420097 2.774607 1.389108 2.401537 7 C 4.626366 2.796031 2.406232 2.403534 1.389798 8 O 3.293631 4.169828 5.531780 3.895906 6.434952 9 Si 4.621697 5.179711 6.565462 4.527706 7.271926 10 H 2.424875 3.472232 4.830981 3.414291 5.833925 11 C 1.869991 2.883648 3.528817 3.795853 4.745061 12 C 1.863742 2.924297 3.207973 4.190387 4.568937 13 C 5.010355 4.912395 6.192286 3.853700 6.575518 14 C 5.642211 5.212710 6.359368 3.984756 6.515238 15 C 5.236462 5.016053 6.214671 3.964992 6.529623 16 C 6.382333 5.590491 6.548529 4.225589 6.422238 17 C 6.021454 5.401529 6.401336 4.201593 6.430039 18 C 6.551838 5.677454 6.566733 4.327355 6.376752 19 H 5.866727 5.538658 6.673105 4.409179 6.867096 20 H 5.152938 5.205131 6.425380 4.378123 6.891357 21 H 7.082795 6.153930 6.985875 4.786734 6.705231 22 H 6.492817 5.843115 6.736180 4.746679 6.716622 23 H 7.352192 6.293015 7.015124 4.944921 6.626389 24 H 2.419916 3.782231 4.223206 4.913366 5.565324 25 H 2.474606 2.903774 2.861872 4.167743 4.096567 26 C 2.711768 3.938587 4.273501 5.078879 5.573252 27 C 2.744558 3.677895 3.664789 5.017910 4.979944 28 H 5.708760 3.878651 3.386786 3.386279 2.146977 29 H 3.024620 2.154529 1.083452 3.386806 2.135526 30 H 2.859039 2.151750 3.386567 1.084739 3.855415 31 H 3.700759 4.706450 4.869668 5.821967 6.064375 32 H 3.028740 4.585441 5.109420 5.639428 6.454101 33 H 3.156922 3.536447 3.149032 4.902156 4.328014 34 H 2.455459 2.730663 3.082405 3.610038 4.125603 35 H 2.471188 3.554435 4.400549 4.158357 5.527244 36 H 5.000674 3.395563 2.141929 3.853545 1.082795 37 H 4.903146 3.395402 3.857353 2.140826 3.387345 38 H 3.701232 4.701324 4.597818 6.053282 5.872154 39 O 5.849929 6.382049 7.725922 5.682527 8.367403 40 H 5.932309 6.644914 7.968408 6.103336 8.699633 41 H 5.155440 5.939893 7.326134 5.418042 8.118112 6 7 8 9 10 6 C 0.000000 7 C 1.386479 0.000000 8 O 5.097217 6.254853 0.000000 9 Si 5.502144 6.818109 1.634865 0.000000 10 H 4.729121 5.794510 0.970436 2.300929 0.000000 11 C 4.946196 5.342932 3.734633 5.310953 3.197239 12 C 5.309760 5.465197 4.987408 6.318875 4.075588 13 C 4.443443 5.826703 2.934218 1.859285 3.274467 14 C 4.226148 5.582014 3.706685 2.850945 4.142522 15 C 4.445463 5.764088 3.808348 2.831400 3.851890 16 C 4.024293 5.281669 4.954943 4.147470 5.245582 17 C 4.248662 5.467637 5.031631 4.136659 5.017420 18 C 4.033795 5.219051 5.508125 4.658133 5.613989 19 H 4.692719 5.991601 3.672050 2.975571 4.279040 20 H 5.041828 6.291747 3.857506 2.946744 3.766490 21 H 4.362163 5.482600 5.715398 4.995983 6.055434 22 H 4.724236 5.796661 5.830688 4.977815 5.697866 23 H 4.376699 5.373712 6.554338 5.741074 6.616662 24 H 6.110936 6.385704 5.075436 6.348350 4.153198 25 H 5.101462 5.073588 5.675856 6.866659 4.737773 26 C 6.212864 6.423713 4.893066 6.501438 4.281406 27 C 6.048145 6.034385 5.680398 7.183855 4.892023 28 H 2.145825 1.082623 7.194382 7.637020 6.791353 29 H 3.857961 3.382123 6.062028 7.244105 5.296363 30 H 2.139820 3.381372 3.025850 3.468713 2.672196 31 H 6.851886 6.958820 5.650832 7.279924 5.152278 32 H 6.882374 7.233759 4.745805 6.337519 4.158388 33 H 5.733161 5.499164 6.198236 7.674490 5.441439 34 H 4.531222 4.749037 4.343686 5.827535 3.888876 35 H 5.334530 5.926174 3.132802 4.740398 2.842688 36 H 3.383682 2.147316 7.471764 8.349003 6.851187 37 H 1.082800 2.149324 5.313853 5.413902 5.103890 38 H 7.073096 6.998101 6.543657 8.046040 5.745512 39 O 6.525510 7.840497 2.609317 1.637743 3.533023 40 H 7.028339 8.285508 2.691861 2.243963 3.652233 41 H 6.450619 7.739858 2.548240 1.478933 2.905404 11 12 13 14 15 11 C 0.000000 12 C 2.697879 0.000000 13 C 5.960256 6.747453 0.000000 14 C 6.334865 7.447580 1.398146 0.000000 15 C 6.535335 6.776121 1.396273 2.398976 0.000000 16 C 7.189686 8.099562 2.423000 1.387614 2.772138 17 C 7.363451 7.480254 2.425511 2.776970 1.389054 18 C 7.662868 8.112856 2.799474 2.405267 2.401986 19 H 6.241231 7.721706 2.151096 1.084171 3.384400 20 H 6.602610 6.525306 2.152517 3.387158 1.085426 21 H 7.709559 8.805895 3.402229 2.145241 3.854998 22 H 7.993068 7.766451 3.403958 3.859619 2.147185 23 H 8.481017 8.826742 3.882461 3.386736 3.384340 24 H 3.327468 1.091362 6.960114 7.823476 6.926266 25 H 3.548762 1.090048 7.039447 7.711881 6.888205 26 C 1.529911 2.453681 7.303244 7.794615 7.778163 27 C 2.450035 1.532523 7.739060 8.288155 7.964318 28 H 6.370526 6.504673 6.479009 6.077175 6.369218 29 H 3.468734 2.751577 7.065613 7.317276 7.092117 30 H 3.941898 4.531321 2.809575 3.102397 3.050700 31 H 2.179992 3.430379 8.103731 8.475607 8.677142 32 H 2.161649 2.751195 7.368359 8.004416 7.841180 33 H 2.743617 2.168148 8.030404 8.426692 8.257580 34 H 1.091465 3.240554 6.223318 6.378124 6.825360 35 H 1.089236 3.596724 5.616534 5.966417 6.381339 36 H 5.463372 5.128797 7.649074 7.551608 7.570958 37 H 5.767697 6.268091 4.069668 3.626261 4.059464 38 H 3.426664 2.182803 8.689722 9.307552 8.864275 39 O 6.119833 7.589781 2.814965 3.199288 4.041010 40 H 5.949218 7.609811 3.669187 4.014624 4.896283 41 H 6.087248 6.610072 2.710432 3.968587 3.081743 16 17 18 19 20 16 C 0.000000 17 C 2.405491 0.000000 18 C 1.390063 1.387770 0.000000 19 H 2.141122 3.861098 3.385002 0.000000 20 H 3.857470 2.138819 3.380366 4.287961 0.000000 21 H 1.082874 3.386658 2.147048 2.464102 4.940307 22 H 3.387690 1.082653 2.146176 4.943746 2.460223 23 H 2.147418 2.145122 1.082990 4.278106 4.273502 24 H 8.558388 7.740287 8.518865 8.128424 6.515212 25 H 8.196053 7.418632 8.057529 8.096408 6.639014 26 C 8.661275 8.642282 9.053306 7.724921 7.697528 27 C 8.987845 8.684320 9.171350 8.392619 7.813980 28 H 5.551991 5.864479 5.433936 6.492711 6.974218 29 H 7.586376 7.362462 7.606032 7.589833 7.198391 30 H 3.578848 3.530086 3.770229 3.572669 3.493848 31 H 9.341772 9.521250 9.831364 8.298003 8.664499 32 H 8.980144 8.831094 9.358548 7.937431 7.643361 33 H 9.002796 8.838703 9.196448 8.520252 8.220451 34 H 7.093773 7.494987 7.619073 6.240726 7.037492 35 H 6.967843 7.324211 7.587021 5.732916 6.485186 36 H 7.388206 7.400960 7.309121 7.886267 7.919022 37 H 3.147420 3.634035 3.149548 4.164052 4.825603 38 H 10.025208 9.608985 10.164768 9.423176 8.627388 39 O 4.555261 5.186341 5.393959 2.819092 4.344220 40 H 5.385490 6.075912 6.278340 3.496703 5.129029 41 H 5.108871 4.456836 5.306799 4.287783 2.690819 21 22 23 24 25 21 H 0.000000 22 H 4.282108 0.000000 23 H 2.473174 2.472533 0.000000 24 H 9.346854 7.973372 9.281572 0.000000 25 H 8.896005 7.581773 8.666969 1.753154 0.000000 26 C 9.216227 9.181148 9.862965 2.884008 3.411081 27 C 9.582358 9.067203 9.885939 2.166742 2.211913 28 H 5.591617 6.132419 5.380187 7.430669 6.052052 29 H 8.040696 7.658573 8.072573 3.810807 2.339426 30 H 4.287849 4.212867 4.569599 5.073937 4.674017 31 H 9.808373 10.107674 10.624838 3.891202 4.291954 32 H 9.610902 9.358433 10.232320 2.757431 3.814057 33 H 9.505062 9.223753 9.828364 3.048605 2.447010 34 H 7.485008 8.148452 8.352329 4.081338 3.865417 35 H 7.472277 8.053079 8.476869 4.033325 4.506637 36 H 7.601946 7.622223 7.463504 6.145317 4.547692 37 H 3.399221 4.173977 3.401726 7.002853 6.091807 38 H 10.646208 9.936216 10.878167 2.411973 2.705698 39 O 5.160882 6.128393 6.440711 7.656718 8.230759 40 H 5.926841 7.013298 7.325096 7.648199 8.351274 41 H 6.062139 5.062053 6.357536 6.406934 7.131257 26 27 28 29 30 26 C 0.000000 27 C 1.527188 0.000000 28 H 7.445222 7.032999 0.000000 29 H 3.821270 2.940749 4.272913 0.000000 30 H 5.298198 5.444432 4.275377 4.290846 0.000000 31 H 1.091144 2.186578 7.924336 4.348533 6.093686 32 H 1.093705 2.154076 8.285194 4.703386 5.682912 33 H 2.147781 1.092823 6.425996 2.274466 5.514708 34 H 2.170097 2.822794 5.709798 3.070616 3.971002 35 H 2.197842 3.415811 6.930767 4.484146 4.051576 36 H 6.104999 5.365792 2.473726 2.452723 4.938186 37 H 7.116326 7.052334 2.480975 4.940738 2.452244 38 H 2.186016 1.091206 7.972460 3.758389 6.466966 39 O 7.334124 8.246608 8.587265 8.411115 4.663686 40 H 7.072267 8.121870 9.075848 8.566771 5.144161 41 H 7.063851 7.629379 8.582756 7.923498 4.387179 31 32 33 34 35 31 H 0.000000 32 H 1.760766 0.000000 33 H 2.468230 3.047907 0.000000 34 H 2.451935 3.060209 2.676543 0.000000 35 H 2.652779 2.450678 3.795401 1.765647 0.000000 36 H 6.485481 7.046246 4.561651 4.770105 6.316861 37 H 7.754474 7.729323 6.780532 5.383042 6.008605 38 H 2.594901 2.476912 1.759801 3.842456 4.295210 39 O 7.948694 7.154441 8.707660 6.554613 5.332391 40 H 7.603549 6.825898 8.623865 6.430218 5.050887 41 H 7.935155 6.721910 8.258643 6.766018 5.592494 36 37 38 39 40 36 H 0.000000 37 H 4.284456 0.000000 38 H 6.145530 8.088051 0.000000 39 O 9.430888 6.319907 9.116553 0.000000 40 H 9.741181 6.922658 8.948944 0.959989 0.000000 41 H 9.183737 6.396685 8.368212 2.589094 3.080088 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3703743 0.1894899 0.1390488 Leave Link 202 at Fri Mar 2 00:58:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7019319425 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027445713 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6991873712 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 392.420 Ang**2 GePol: Cavity volume = 493.847 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147124807 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6844748905 Hartrees. Leave Link 301 at Fri Mar 2 00:58:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87874. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 00:58:35 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 00:58:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000104 0.000040 0.000035 Rot= 1.000000 0.000018 -0.000019 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18662061709 Leave Link 401 at Fri Mar 2 00:58:43 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3208. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1869 114. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-14 for 1161 1104. E= -1403.72379387425 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72379387425 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 2.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=6.94D-04 OVMax= 1.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1403.72382355558 Delta-E= -0.000029681333 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72382355558 IErMin= 2 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.104D+01 Coeff: -0.428D-01 0.104D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=2.36D-04 DE=-2.97D-05 OVMax= 3.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 1.07D+00 E= -1403.72382446952 Delta-E= -0.000000913939 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72382446952 IErMin= 2 ErrMin= 3.68D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-01 0.554D+00 0.514D+00 Coeff: -0.687D-01 0.554D+00 0.514D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.35D-04 DE=-9.14D-07 OVMax= 1.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.11D+00 6.12D-01 E= -1403.72382538697 Delta-E= -0.000000917447 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72382538697 IErMin= 4 ErrMin= 4.14D-06 ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02-0.216D-01 0.728D-01 0.954D+00 Coeff: -0.531D-02-0.216D-01 0.728D-01 0.954D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=2.89D-05 DE=-9.17D-07 OVMax= 7.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.11D+00 6.85D-01 1.12D+00 E= -1403.72382540857 Delta-E= -0.000000021605 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72382540857 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.439D-01 0.933D-03 0.422D+00 0.619D+00 Coeff: 0.166D-02-0.439D-01 0.933D-03 0.422D+00 0.619D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=5.85D-06 DE=-2.16D-08 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.54D-08 CP: 1.00D+00 1.11D+00 6.93D-01 1.17D+00 8.45D-01 E= -1403.72382541267 Delta-E= -0.000000004103 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72382541267 IErMin= 6 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.172D-01-0.813D-02 0.723D-01 0.264D+00 0.688D+00 Coeff: 0.138D-02-0.172D-01-0.813D-02 0.723D-01 0.264D+00 0.688D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=2.96D-06 DE=-4.10D-09 OVMax= 7.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.11D+00 6.96D-01 1.19D+00 8.95D-01 CP: 1.00D+00 E= -1403.72382541315 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72382541315 IErMin= 7 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.103D-02-0.246D-02-0.193D-01 0.177D-01 0.236D+00 Coeff-Com: 0.769D+00 Coeff: 0.276D-03-0.103D-02-0.246D-02-0.193D-01 0.177D-01 0.236D+00 Coeff: 0.769D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=1.47D-06 DE=-4.71D-10 OVMax= 4.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.11D+00 6.96D-01 1.20D+00 9.26D-01 CP: 1.10D+00 9.40D-01 E= -1403.72382541310 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72382541315 IErMin= 8 ErrMin= 9.28D-08 ErrMax= 9.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-04 0.211D-02-0.546D-04-0.218D-01-0.321D-01 0.200D-01 Coeff-Com: 0.387D+00 0.645D+00 Coeff: -0.669D-04 0.211D-02-0.546D-04-0.218D-01-0.321D-01 0.200D-01 Coeff: 0.387D+00 0.645D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=4.34D-07 DE= 4.46D-11 OVMax= 8.67D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72382541 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 KE= 1.398790010562D+03 PE=-6.846355541587D+03 EE= 2.271157230721D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Fri Mar 2 01:11:59 2018, MaxMem= 3087007744 cpu: 9485.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 01:11:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57320886D+02 Leave Link 801 at Fri Mar 2 01:11:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 01:11:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 01:11:59 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 01:12:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 01:12:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87874. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Fri Mar 2 01:12:20 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 01:12:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 01:16:08 2018, MaxMem= 3087007744 cpu: 2735.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.35643911D+00-3.30829943D-01 2.87991195D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000304793 -0.000345969 0.000136077 2 6 -0.000043757 -0.000034686 0.000060356 3 6 0.000000376 0.000038649 0.000022336 4 6 -0.000027521 -0.000064953 0.000105719 5 6 0.000062358 0.000076310 0.000024627 6 6 0.000043831 -0.000029028 0.000106637 7 6 0.000080104 0.000042736 0.000068841 8 8 0.000501069 0.000026212 -0.000067522 9 14 -0.000046747 0.000142066 -0.000147649 10 1 -0.000627828 -0.000176883 -0.000070649 11 6 0.000157725 -0.000127962 0.000134820 12 6 -0.000193101 0.000102719 -0.000023222 13 6 0.000042939 0.000003083 -0.000055671 14 6 0.000087450 -0.000017608 -0.000052395 15 6 0.000049739 -0.000004304 -0.000034525 16 6 0.000142848 -0.000055309 -0.000049274 17 6 0.000102030 -0.000037497 -0.000029144 18 6 0.000149994 -0.000063262 -0.000035380 19 1 0.000001293 -0.000001402 0.000000902 20 1 -0.000000931 0.000001018 -0.000000340 21 1 0.000002228 -0.000003144 0.000002143 22 1 0.000001405 -0.000000880 0.000000964 23 1 0.000003408 -0.000000732 0.000005186 24 1 -0.000008943 0.000008681 -0.000009173 25 1 -0.000005239 0.000005524 0.000003367 26 6 0.000046341 0.000038081 0.000047113 27 6 -0.000027077 0.000221325 -0.000064643 28 1 0.000003872 0.000004055 0.000002863 29 1 0.000003483 0.000001849 -0.000000775 30 1 0.000004898 -0.000000512 0.000010713 31 1 0.000008190 -0.000001064 0.000002287 32 1 -0.000006601 0.000001180 -0.000004519 33 1 0.000007791 -0.000003014 0.000015681 34 1 0.000007601 -0.000013979 0.000019197 35 1 -0.000010782 -0.000006329 -0.000005836 36 1 0.000009983 0.000002339 0.000003845 37 1 0.000002047 0.000000146 0.000003325 38 1 0.000007329 0.000012082 -0.000009791 39 8 -0.000222393 0.000242582 -0.000111361 40 1 0.000011183 -0.000006298 -0.000006022 41 1 -0.000015800 0.000024177 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627828 RMS 0.000106747 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 01:16:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 300 Point Number: 138 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.894886 -0.183592 -1.199030 2 6 1.887400 -0.377054 0.623391 3 6 3.001426 -0.752898 1.375087 4 6 0.679521 -0.155966 1.283543 5 6 2.907576 -0.905777 2.750066 6 6 0.580721 -0.318466 2.659571 7 6 1.695348 -0.691263 3.395066 8 8 -1.277310 -0.187257 -2.085124 9 14 -2.619686 0.665649 -1.706491 10 1 -0.385639 0.168785 -1.944050 11 6 1.998605 -1.955628 -1.787244 12 6 3.677633 0.150091 -1.627986 13 6 -2.779734 1.064508 0.102441 14 6 -3.285603 0.132751 1.013888 15 6 -2.353228 2.301876 0.588848 16 6 -3.362524 0.430011 2.367104 17 6 -2.420404 2.602388 1.943341 18 6 -2.927272 1.665348 2.832693 19 1 -3.632546 -0.830659 0.657658 20 1 -1.965842 3.047038 -0.098768 21 1 -3.762959 -0.299255 3.060241 22 1 -2.083701 3.566404 2.303120 23 1 -2.987370 1.898197 3.888646 24 1 3.679110 0.831339 -2.480611 25 1 4.188428 0.661007 -0.811741 26 6 3.222220 -2.007461 -2.704145 27 6 4.313805 -1.188243 -2.018851 28 1 1.624055 -0.811942 4.468577 29 1 3.953150 -0.928934 0.888156 30 1 -0.197060 0.147778 0.721401 31 1 3.535968 -3.035273 -2.893250 32 1 2.981174 -1.556095 -3.670766 33 1 4.651103 -1.721173 -1.126395 34 1 2.135116 -2.611961 -0.925915 35 1 1.076683 -2.244198 -2.290458 36 1 3.781670 -1.193919 3.320486 37 1 -0.368507 -0.143388 3.150255 38 1 5.184321 -1.044673 -2.660972 39 8 -3.884232 -0.298142 -2.099216 40 1 -3.761764 -0.901314 -2.835942 41 1 -2.631328 1.938899 -2.458782 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11415 NET REACTION COORDINATE UP TO THIS POINT = 16.03176 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. Point Number139 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 01:16:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.892072 -0.186429 -1.197853 2 6 0 1.886363 -0.378007 0.624751 3 6 0 3.001469 -0.752253 1.375663 4 6 0 0.678955 -0.157395 1.285889 5 6 0 2.909079 -0.904220 2.750835 6 6 0 0.581608 -0.319040 2.662126 7 6 0 1.697234 -0.690381 3.396810 8 8 0 -1.279787 -0.189542 -2.086954 9 14 0 -2.620344 0.666691 -1.708033 10 1 0 -0.389173 0.165939 -1.944481 11 6 0 2.001142 -1.958636 -1.784459 12 6 0 3.673507 0.152587 -1.628356 13 6 0 -2.778743 1.064735 0.101205 14 6 0 -3.283582 0.132343 1.012586 15 6 0 -2.351990 2.301870 0.587944 16 6 0 -3.359323 0.428785 2.366029 17 6 0 -2.417999 2.601589 1.942679 18 6 0 -2.923892 1.663951 2.831938 19 1 0 -3.630769 -0.830915 0.656168 20 1 0 -1.965438 3.047517 -0.099612 21 1 0 -3.759127 -0.300884 3.059119 22 1 0 -2.081269 3.565498 2.302722 23 1 0 -2.983253 1.896249 3.888070 24 1 0 3.672327 0.834020 -2.480875 25 1 0 4.183535 0.664801 -0.812408 26 6 0 3.223424 -2.006803 -2.703279 27 6 0 4.313400 -1.183796 -2.019907 28 1 0 1.627029 -0.810415 4.470475 29 1 0 3.952879 -0.927827 0.887909 30 1 0 -0.198338 0.145405 0.724368 31 1 0 3.540225 -3.033694 -2.892537 32 1 0 2.979292 -1.556521 -3.669667 33 1 0 4.653793 -1.715469 -1.127797 34 1 0 2.141303 -2.613743 -0.922765 35 1 0 1.079441 -2.250788 -2.286037 36 1 0 3.783980 -1.191176 3.320668 37 1 0 -0.367293 -0.144379 3.153570 38 1 0 5.182544 -1.037633 -2.663358 39 8 0 -3.887429 -0.293667 -2.101701 40 1 0 -3.763879 -0.899832 -2.835649 41 1 0 -2.629447 1.940802 -2.459090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832654 0.000000 3 C 2.859004 1.395490 0.000000 4 C 2.764321 1.394133 2.399164 0.000000 5 C 4.140249 2.417247 1.386624 2.770788 0.000000 6 C 4.078522 2.420075 2.774597 1.389112 2.401547 7 C 4.626323 2.796008 2.406220 2.403529 1.389813 8 O 3.294116 4.172933 5.534936 3.900484 6.439066 9 Si 4.620605 5.181089 6.567143 4.530791 7.274874 10 H 2.426045 3.474895 4.833518 3.417709 5.836926 11 C 1.869952 2.883722 3.527377 3.797326 4.743947 12 C 1.863807 2.924364 3.208505 4.190019 4.569300 13 C 5.006943 4.911091 6.191651 3.853927 6.576370 14 C 5.636936 5.209530 6.357374 3.982505 6.514985 15 C 5.233809 5.014651 6.213509 3.965065 6.529621 16 C 6.376275 5.585712 6.544872 4.221137 6.420112 17 C 6.017698 5.398375 6.398468 4.199344 6.428186 18 C 6.546497 5.672726 6.562674 4.322971 6.373824 19 H 5.861273 5.535779 6.671615 4.407255 6.867505 20 H 5.152176 5.205313 6.425329 4.379942 6.892183 21 H 7.076084 6.148467 6.981649 4.781371 6.702539 22 H 6.489870 5.840284 6.733249 4.744757 6.714369 23 H 7.346628 6.287658 7.010253 4.939692 6.622349 24 H 2.420076 3.782008 4.223648 4.912402 5.565502 25 H 2.474664 2.903425 2.862338 4.166646 4.096677 26 C 2.711562 3.939098 4.273281 5.080167 5.573317 27 C 2.744694 3.678861 3.665690 5.019061 4.980990 28 H 5.708725 3.878637 3.386787 3.386275 2.147001 29 H 3.024401 2.154540 1.083472 3.386818 2.135549 30 H 2.859171 2.151711 3.386553 1.084729 3.855427 31 H 3.700714 4.707361 4.869575 5.824020 6.064706 32 H 3.028047 4.585348 5.109080 5.639738 6.453935 33 H 3.157527 3.538205 3.150440 4.904367 4.329658 34 H 2.455533 2.730992 3.080228 3.612515 4.123990 35 H 2.471051 3.554028 4.398619 4.159489 5.525478 36 H 5.000587 3.395610 2.141967 3.853597 1.082823 37 H 4.903200 3.395360 3.857333 2.140802 3.387354 38 H 3.701279 4.702295 4.599155 6.054229 5.873664 39 O 5.850732 6.385712 7.730412 5.687372 8.373315 40 H 5.931366 6.646195 7.970375 6.105495 8.702712 41 H 5.153635 5.939653 7.325646 5.419670 8.118666 6 7 8 9 10 6 C 0.000000 7 C 1.386462 0.000000 8 O 5.102482 6.259806 0.000000 9 Si 5.506583 6.822210 1.635178 0.000000 10 H 4.732700 5.797911 0.969463 2.298865 0.000000 11 C 4.947269 5.342881 3.739745 5.315666 3.202036 12 C 5.309474 5.465213 4.986230 6.315316 4.074983 13 C 4.445797 5.828878 2.933960 1.859267 3.271500 14 C 4.226633 5.583004 3.704855 2.850821 4.137992 15 C 4.447178 5.765372 3.809440 2.831490 3.850718 16 C 4.022169 5.280512 4.953368 4.147370 5.241314 17 C 4.247978 5.466873 5.032284 4.136723 5.015829 18 C 4.031082 5.216969 5.507632 4.658112 5.610973 19 H 4.693613 5.993203 3.669222 2.975437 4.273761 20 H 5.044635 6.293808 3.859818 2.946906 3.767179 21 H 4.358889 5.480658 5.713282 4.995875 6.050663 22 H 4.723317 5.795396 5.831977 4.977936 5.697273 23 H 4.372491 5.370190 6.553871 5.741070 6.613764 24 H 6.110037 6.385294 5.072109 6.342159 4.150883 25 H 5.100413 5.073040 5.674703 6.862573 4.737100 26 C 6.214122 6.424431 4.895018 6.502900 4.283392 27 C 6.049422 6.035612 5.681266 7.183200 4.893023 28 H 2.145805 1.082632 7.199648 7.641726 6.794851 29 H 3.857971 3.382145 6.064295 7.244906 5.298318 30 H 2.139843 3.381372 3.030719 3.471949 2.675742 31 H 6.853980 6.960145 5.654262 7.283440 5.155253 32 H 6.882722 7.233877 4.744826 6.336135 4.158088 33 H 5.735523 5.501284 6.201275 7.676224 5.444096 34 H 4.533184 4.749237 4.351545 5.835338 3.895362 35 H 5.335149 5.925478 3.139161 4.747018 2.848519 36 H 3.383709 2.147348 7.475787 8.351938 6.854106 37 H 1.082791 2.149315 5.319565 5.419341 5.107533 38 H 7.074304 6.999544 6.543182 8.043782 5.745381 39 O 6.531997 7.847258 2.609761 1.637915 3.531819 40 H 7.031793 8.289220 2.689938 2.243475 3.649478 41 H 6.453264 7.741761 2.549202 1.479030 2.904098 11 12 13 14 15 11 C 0.000000 12 C 2.697858 0.000000 13 C 5.961862 6.742027 0.000000 14 C 6.334348 7.441510 1.398152 0.000000 15 C 6.536816 6.770378 1.396258 2.398965 0.000000 16 C 7.187552 8.092718 2.423001 1.387597 2.772139 17 C 7.363153 7.473710 2.425507 2.776956 1.389063 18 C 7.660954 8.105808 2.799469 2.405253 2.401982 19 H 6.240740 7.716137 2.151144 1.084176 3.384416 20 H 6.605606 6.520382 2.152491 3.387141 1.085424 21 H 7.706431 8.798983 3.402252 2.145257 3.855006 22 H 7.992946 7.760076 3.403963 3.859607 2.147209 23 H 8.478320 8.819510 3.882471 3.386734 3.384354 24 H 3.328180 1.091394 6.952458 7.815452 6.918426 25 H 3.548260 1.090075 7.033346 7.705320 6.881429 26 C 1.529877 2.453773 7.302430 7.792607 7.777021 27 C 2.449970 1.532545 7.736505 8.285069 7.961041 28 H 6.370445 6.504704 6.482093 6.079465 6.371260 29 H 3.466034 2.752622 7.064272 7.314771 7.090296 30 H 3.944478 4.530623 2.809269 3.098705 3.050766 31 H 2.179992 3.430496 8.104873 8.475737 8.677568 32 H 2.161594 2.751352 7.365150 7.999959 7.838176 33 H 2.743518 2.168214 8.030104 8.426006 8.256135 34 H 1.091479 3.240075 6.227886 6.380905 6.828995 35 H 1.089250 3.596934 5.619360 5.966255 6.384449 36 H 5.461669 5.129400 7.650059 7.551780 7.570949 37 H 5.769327 6.267620 4.073570 3.628379 4.062707 38 H 3.426665 2.182899 8.685900 9.303586 8.859597 39 O 6.127644 7.588870 2.815535 3.200765 4.040864 40 H 5.954959 7.607881 3.668123 4.013101 4.895438 41 H 6.091231 6.604170 2.710147 3.968746 3.080872 16 17 18 19 20 16 C 0.000000 17 C 2.405493 0.000000 18 C 1.390074 1.387759 0.000000 19 H 2.141064 3.861089 3.384967 0.000000 20 H 3.857468 2.138836 3.380366 4.287979 0.000000 21 H 1.082882 3.386653 2.147046 2.464058 4.940313 22 H 3.387684 1.082653 2.146151 4.943737 2.460270 23 H 2.147437 2.145125 1.083006 4.278071 4.273520 24 H 8.549900 7.732024 8.510280 8.120853 6.508023 25 H 8.188581 7.410931 8.049539 8.090564 6.632894 26 C 8.658090 8.639899 9.050003 7.723248 7.697371 27 C 8.983737 8.680032 9.166704 8.390216 7.811232 28 H 5.552298 5.864620 5.433063 6.495675 6.976758 29 H 7.582449 7.359171 7.601746 7.587807 7.197571 30 H 3.573119 3.527608 3.765167 3.569235 3.496261 31 H 9.340505 9.520303 9.829664 8.298716 8.665672 32 H 8.974916 8.827178 9.353603 7.932986 7.641519 33 H 9.000815 8.836009 9.193546 8.520501 8.219332 34 H 7.094366 7.496512 7.619230 6.244063 7.042213 35 H 6.965950 7.325278 7.585877 5.732250 6.490284 36 H 7.386635 7.399220 7.306583 7.887195 7.919636 37 H 3.146582 3.634830 3.147969 4.166368 4.829644 38 H 10.020410 9.603529 10.159289 9.420004 8.622928 39 O 4.556474 5.186401 5.394577 2.821409 4.343492 40 H 5.383897 6.074847 6.276949 3.495032 5.128533 41 H 5.108884 4.456111 5.306441 4.288344 2.689398 21 22 23 24 25 21 H 0.000000 22 H 4.282086 0.000000 23 H 2.473163 2.472508 0.000000 24 H 9.338418 7.965402 9.273000 0.000000 25 H 8.888597 7.574024 8.658741 1.753211 0.000000 26 C 9.212568 9.178799 9.859134 2.884658 3.410964 27 C 9.578190 9.062709 9.880891 2.166806 2.211838 28 H 5.591263 6.131822 5.377725 7.430253 6.051515 29 H 8.036308 7.655234 8.067608 3.812023 2.341099 30 H 4.281292 4.211136 4.564013 5.072456 4.672500 31 H 9.806681 10.106495 10.622463 3.891802 4.291812 32 H 9.605180 9.354880 10.227070 2.758298 3.814237 33 H 9.503081 9.220527 9.824861 3.048604 2.446691 34 H 7.484637 8.149656 8.351361 4.081520 3.864161 35 H 7.468907 8.054563 8.474845 4.034484 4.506400 36 H 7.599966 7.619928 7.459864 6.145876 4.548254 37 H 3.396757 4.174307 3.398073 7.001625 6.090467 38 H 10.641571 9.930445 10.872402 2.411875 2.705978 39 O 5.162420 6.128158 6.441322 7.652800 8.229301 40 H 5.925120 7.012361 7.323649 7.643904 8.348831 41 H 6.062340 5.061125 6.357169 6.398264 7.124357 26 27 28 29 30 26 C 0.000000 27 C 1.527215 0.000000 28 H 7.445976 7.034277 0.000000 29 H 3.820068 2.941239 4.272955 0.000000 30 H 5.299926 5.445511 4.275379 4.290824 0.000000 31 H 1.091185 2.186642 7.925732 4.347037 6.096353 32 H 1.093737 2.154177 8.285361 4.702619 5.683435 33 H 2.147783 1.092887 6.428147 2.274803 5.516932 34 H 2.170159 2.822494 5.709948 3.066376 3.974904 35 H 2.197790 3.415814 6.930006 4.481161 4.054257 36 H 6.104704 5.366757 2.473756 2.452794 4.938226 37 H 7.117903 7.053661 2.480960 4.940738 2.452252 38 H 2.186101 1.091240 7.974013 3.759738 6.467624 39 O 7.339002 8.249400 8.594752 8.414889 4.667852 40 H 7.075685 8.123331 9.080161 8.568198 5.145807 41 H 7.063944 7.626212 8.585199 7.922023 4.389550 31 32 33 34 35 31 H 0.000000 32 H 1.760857 0.000000 33 H 2.468210 3.048003 0.000000 34 H 2.452212 3.060297 2.676106 0.000000 35 H 2.652591 2.450688 3.795270 1.765728 0.000000 36 H 6.485230 7.045977 4.562927 4.767475 6.314464 37 H 7.757077 7.729834 6.783047 5.385844 6.009935 38 H 2.594994 2.477140 1.759826 3.842256 4.295296 39 O 7.956331 7.155779 8.713350 6.566448 5.341732 40 H 7.609635 6.826214 8.627817 6.439549 5.058153 41 H 7.937149 6.719726 8.257496 6.772313 5.599574 36 37 38 39 40 36 H 0.000000 37 H 4.284480 0.000000 38 H 6.147206 8.089206 0.000000 39 O 9.437061 6.327046 9.117749 0.000000 40 H 9.744501 6.926633 8.949143 0.959884 0.000000 41 H 9.184059 6.400568 8.363014 2.589034 3.081872 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3700946 0.1895962 0.1390617 Leave Link 202 at Fri Mar 2 01:16:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6901614420 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027446425 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6874167995 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 392.394 Ang**2 GePol: Cavity volume = 493.848 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147171473 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6726996522 Hartrees. Leave Link 301 at Fri Mar 2 01:16:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87877. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 01:16:12 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 01:16:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000097 0.000071 0.000041 Rot= 1.000000 0.000019 -0.000021 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18662803570 Leave Link 401 at Fri Mar 2 01:16:20 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2574 643. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3368. Iteration 1 A^-1*A deviation from orthogonality is 8.05D-14 for 1901 1373. E= -1403.72382197915 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72382197915 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.94D-04 OVMax= 9.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1403.72384777090 Delta-E= -0.000025791752 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72384777090 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.60D-04 DE=-2.58D-05 OVMax= 2.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.12D+00 E= -1403.72384887793 Delta-E= -0.000001107027 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72384887793 IErMin= 3 ErrMin= 8.64D-06 ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.381D+00 0.669D+00 Coeff: -0.495D-01 0.381D+00 0.669D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=4.75D-05 DE=-1.11D-06 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.13D-07 CP: 1.00D+00 1.12D+00 9.15D-01 E= -1403.72384900284 Delta-E= -0.000000124918 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72384900284 IErMin= 4 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.721D-01 0.309D+00 0.763D+00 Coeff: 0.231D-03-0.721D-01 0.309D+00 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.57D-05 DE=-1.25D-07 OVMax= 3.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.13D+00 1.04D+00 9.43D-01 E= -1403.72384903696 Delta-E= -0.000000034121 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72384903696 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.466D-01 0.912D-01 0.286D+00 0.667D+00 Coeff: 0.249D-02-0.466D-01 0.912D-01 0.286D+00 0.667D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=3.50D-06 DE=-3.41D-08 OVMax= 9.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.30D-08 CP: 1.00D+00 1.13D+00 1.06D+00 9.78D-01 9.50D-01 E= -1403.72384903835 Delta-E= -0.000000001381 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72384903835 IErMin= 6 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-03-0.102D-01 0.589D-03 0.208D-01 0.280D+00 0.708D+00 Coeff: 0.995D-03-0.102D-01 0.589D-03 0.208D-01 0.280D+00 0.708D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=2.53D-06 DE=-1.38D-09 OVMax= 6.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.13D+00 1.06D+00 9.88D-01 1.02D+00 CP: 1.03D+00 E= -1403.72384903858 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72384903858 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05 0.281D-02-0.119D-01-0.325D-01 0.993D-03 0.248D+00 Coeff-Com: 0.793D+00 Coeff: 0.108D-05 0.281D-02-0.119D-01-0.325D-01 0.993D-03 0.248D+00 Coeff: 0.793D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.13D-06 DE=-2.37D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 1.00D+00 1.13D+00 1.07D+00 9.97D-01 1.06D+00 CP: 1.10D+00 8.66D-01 E= -1403.72384903875 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72384903875 IErMin= 8 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-04 0.237D-02-0.599D-02-0.185D-01-0.273D-01 0.566D-01 Coeff-Com: 0.388D+00 0.605D+00 Coeff: -0.927D-04 0.237D-02-0.599D-02-0.185D-01-0.273D-01 0.566D-01 Coeff: 0.388D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=2.25D-07 DE=-1.63D-10 OVMax= 4.87D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72384904 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 KE= 1.398791005890D+03 PE=-6.846330278826D+03 EE= 2.271142724245D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Fri Mar 2 01:29:28 2018, MaxMem= 3087007744 cpu: 9392.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 01:29:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56990663D+02 Leave Link 801 at Fri Mar 2 01:29:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 01:29:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 01:29:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 01:29:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 01:29:29 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87877. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Fri Mar 2 01:29:49 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 01:29:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 01:33:38 2018, MaxMem= 3087007744 cpu: 2735.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.35792009D+00-3.30812447D-01 2.91533882D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000288723 -0.000302332 0.000131881 2 6 -0.000033603 -0.000040071 0.000061332 3 6 0.000004354 0.000027511 0.000027000 4 6 -0.000019308 -0.000059491 0.000102921 5 6 0.000073791 0.000067230 0.000031329 6 6 0.000045260 -0.000020829 0.000107492 7 6 0.000085686 0.000043459 0.000077810 8 8 -0.000537545 -0.000127236 -0.000167149 9 14 -0.000080608 0.000057679 -0.000159596 10 1 0.000309107 0.000067496 0.000037550 11 6 0.000126437 -0.000113665 0.000123050 12 6 -0.000168950 0.000102338 -0.000017911 13 6 0.000037935 0.000004933 -0.000047931 14 6 0.000080366 -0.000019380 -0.000047499 15 6 0.000048364 -0.000000120 -0.000038368 16 6 0.000133541 -0.000052740 -0.000039132 17 6 0.000098032 -0.000033875 -0.000028409 18 6 0.000139990 -0.000057382 -0.000026518 19 1 0.000005179 0.000000219 -0.000003627 20 1 0.000000849 -0.000001095 0.000000515 21 1 0.000009589 -0.000004090 -0.000003400 22 1 0.000006174 -0.000002644 -0.000001561 23 1 0.000010074 -0.000005415 -0.000004153 24 1 -0.000013427 -0.000005903 0.000007983 25 1 -0.000016372 0.000003134 -0.000008458 26 6 0.000062398 0.000020306 0.000033756 27 6 -0.000014612 0.000190793 -0.000046548 28 1 0.000006248 0.000004357 -0.000002704 29 1 -0.000003292 0.000003018 -0.000000481 30 1 -0.000009223 -0.000006445 0.000000924 31 1 0.000000921 0.000024758 0.000004491 32 1 0.000002305 -0.000004996 0.000008565 33 1 0.000000043 0.000019058 -0.000011821 34 1 0.000012608 -0.000007835 0.000014479 35 1 -0.000003416 -0.000015970 0.000003598 36 1 -0.000003773 0.000008854 -0.000006480 37 1 0.000001284 -0.000002369 0.000007119 38 1 -0.000017222 0.000011924 0.000001317 39 8 -0.000100738 0.000342580 -0.000009828 40 1 -0.000004744 -0.000090598 -0.000112967 41 1 0.000015021 -0.000025167 0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537545 RMS 0.000093689 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 01:33:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 300 Point Number: 139 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.892072 -0.186429 -1.197853 2 6 1.886363 -0.378007 0.624751 3 6 3.001469 -0.752253 1.375663 4 6 0.678955 -0.157395 1.285889 5 6 2.909079 -0.904220 2.750835 6 6 0.581608 -0.319040 2.662126 7 6 1.697234 -0.690381 3.396810 8 8 -1.279787 -0.189542 -2.086954 9 14 -2.620344 0.666691 -1.708033 10 1 -0.389173 0.165939 -1.944481 11 6 2.001142 -1.958636 -1.784459 12 6 3.673507 0.152587 -1.628356 13 6 -2.778743 1.064735 0.101205 14 6 -3.283582 0.132343 1.012586 15 6 -2.351990 2.301870 0.587944 16 6 -3.359323 0.428785 2.366029 17 6 -2.417999 2.601589 1.942679 18 6 -2.923892 1.663951 2.831938 19 1 -3.630769 -0.830915 0.656168 20 1 -1.965438 3.047517 -0.099612 21 1 -3.759127 -0.300884 3.059119 22 1 -2.081269 3.565498 2.302722 23 1 -2.983253 1.896249 3.888070 24 1 3.672327 0.834020 -2.480875 25 1 4.183535 0.664801 -0.812408 26 6 3.223424 -2.006803 -2.703279 27 6 4.313400 -1.183796 -2.019907 28 1 1.627029 -0.810415 4.470475 29 1 3.952879 -0.927827 0.887909 30 1 -0.198338 0.145405 0.724368 31 1 3.540225 -3.033694 -2.892537 32 1 2.979292 -1.556521 -3.669667 33 1 4.653793 -1.715469 -1.127797 34 1 2.141303 -2.613743 -0.922765 35 1 1.079441 -2.250788 -2.286037 36 1 3.783980 -1.191176 3.320668 37 1 -0.367293 -0.144379 3.153570 38 1 5.182544 -1.037633 -2.663358 39 8 -3.887429 -0.293667 -2.101701 40 1 -3.763879 -0.899832 -2.835649 41 1 -2.629447 1.940802 -2.459090 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11536 NET REACTION COORDINATE UP TO THIS POINT = 16.14712 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. Point Number140 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 01:33:38 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.889304 -0.189350 -1.196550 2 6 0 1.885384 -0.379005 0.626202 3 6 0 3.001588 -0.751622 1.376299 4 6 0 0.678424 -0.158889 1.288294 5 6 0 2.910700 -0.902585 2.751658 6 6 0 0.582611 -0.319530 2.664772 7 6 0 1.699279 -0.689319 3.398634 8 8 0 -1.282884 -0.190784 -2.089907 9 14 0 -2.621192 0.667769 -1.709668 10 1 0 -0.390457 0.160812 -1.944928 11 6 0 2.003667 -1.961640 -1.781648 12 6 0 3.669353 0.154951 -1.628673 13 6 0 -2.777829 1.064874 0.099969 14 6 0 -3.281580 0.131876 1.011344 15 6 0 -2.350768 2.301775 0.587009 16 6 0 -3.356042 0.427513 2.365028 17 6 0 -2.415545 2.600733 1.941982 18 6 0 -2.920428 1.662526 2.831204 19 1 0 -3.628954 -0.831243 0.654730 20 1 0 -1.964979 3.047848 -0.100491 21 1 0 -3.755062 -0.302619 3.058091 22 1 0 -2.078658 3.564508 2.302240 23 1 0 -2.978891 1.894255 3.887514 24 1 0 3.665549 0.836386 -2.481145 25 1 0 4.178540 0.668552 -0.813082 26 6 0 3.224644 -2.006173 -2.702339 27 6 0 4.312895 -1.179507 -2.020754 28 1 0 1.630174 -0.808671 4.472433 29 1 0 3.952634 -0.926774 0.887674 30 1 0 -0.199687 0.142668 0.727302 31 1 0 3.544340 -3.032070 -2.891809 32 1 0 2.977650 -1.556921 -3.668448 33 1 0 4.656178 -1.709843 -1.128995 34 1 0 2.147535 -2.615477 -0.919583 35 1 0 1.082214 -2.257532 -2.281562 36 1 0 3.786364 -1.188382 3.320857 37 1 0 -0.365977 -0.145372 3.156991 38 1 0 5.180665 -1.030863 -2.665420 39 8 0 -3.890167 -0.289648 -2.103692 40 1 0 -3.768375 -0.896613 -2.837661 41 1 0 -2.628212 1.942305 -2.459815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832596 0.000000 3 C 2.858824 1.395493 0.000000 4 C 2.764346 1.394120 2.399202 0.000000 5 C 4.140084 2.417224 1.386601 2.770844 0.000000 6 C 4.078504 2.420025 2.774584 1.389127 2.401562 7 C 4.626207 2.795945 2.406186 2.403546 1.389820 8 O 3.295583 4.177391 5.539478 3.906404 6.444654 9 Si 4.619796 5.182784 6.569133 4.534159 7.278136 10 H 2.424869 3.475854 4.834154 3.420298 5.838353 11 C 1.869875 2.883828 3.525992 3.798780 4.742907 12 C 1.863826 2.924400 3.208993 4.189613 4.569599 13 C 5.003615 4.909915 6.191150 3.854269 6.577363 14 C 5.631698 5.206424 6.355467 3.980311 6.514839 15 C 5.231156 5.013293 6.212401 3.965182 6.529677 16 C 6.370166 5.580908 6.541208 4.216650 6.417998 17 C 6.013873 5.395193 6.395593 4.197078 6.426329 18 C 6.541082 5.667954 6.558592 4.318547 6.370885 19 H 5.855803 5.532924 6.670164 4.405333 6.867989 20 H 5.151338 5.205449 6.425237 4.381719 6.892962 21 H 7.069205 6.142845 6.977274 4.775838 6.699720 22 H 6.486732 5.837296 6.730174 4.742707 6.711973 23 H 7.340874 6.282121 7.005212 4.934298 6.618139 24 H 2.420200 3.781768 4.224036 4.911432 5.565612 25 H 2.474600 2.903012 2.862778 4.165484 4.096737 26 C 2.711344 3.939604 4.273048 5.081423 5.573379 27 C 2.744726 3.679673 3.666412 5.020045 4.981842 28 H 5.708597 3.878561 3.386751 3.386264 2.147006 29 H 3.024089 2.154516 1.083476 3.386827 2.135567 30 H 2.859253 2.151717 3.386608 1.084771 3.855526 31 H 3.700556 4.708216 4.869473 5.825969 6.065058 32 H 3.027380 4.585253 5.108674 5.640056 6.453712 33 H 3.157856 3.539653 3.151563 4.906248 4.331030 34 H 2.455501 2.731296 3.078057 3.614946 4.122430 35 H 2.471038 3.553736 4.396784 4.160677 5.523817 36 H 5.000387 3.395583 2.141948 3.853630 1.082800 37 H 4.903217 3.395306 3.857317 2.140790 3.387370 38 H 3.701186 4.703038 4.600200 6.054946 5.874856 39 O 5.851089 6.388841 7.734342 5.691633 8.378658 40 H 5.933194 6.650658 7.975643 6.110790 8.709223 41 H 5.152450 5.940078 7.325821 5.421916 8.119876 6 7 8 9 10 6 C 0.000000 7 C 1.386451 0.000000 8 O 5.109170 6.266252 0.000000 9 Si 5.511336 6.826632 1.634859 0.000000 10 H 4.735706 5.800290 0.970085 2.299681 0.000000 11 C 4.948391 5.342918 3.745980 5.320553 3.203636 12 C 5.309122 5.465144 4.985671 6.311933 4.072113 13 C 4.448296 5.831199 2.933786 1.859305 3.270853 14 C 4.227240 5.584127 3.703600 2.850824 4.135090 15 C 4.448938 5.766694 3.810395 2.831577 3.851915 16 C 4.020063 5.279387 4.952447 4.147394 5.238468 17 C 4.247270 5.466083 5.033053 4.136809 5.016201 18 C 4.028340 5.214868 5.507598 4.658175 5.609575 19 H 4.694614 5.994933 3.667051 2.975398 4.269690 20 H 5.047388 6.295799 3.861576 2.947004 3.770417 21 H 4.355501 5.478626 5.711923 4.995882 6.046944 22 H 4.722237 5.793957 5.833218 4.978036 5.698561 23 H 4.368093 5.366483 6.553884 5.741138 6.612276 24 H 6.109100 6.384809 5.069037 6.336144 4.146699 25 H 5.099262 5.072386 5.674142 6.858587 4.734407 26 C 6.215383 6.425163 4.897808 6.504550 4.282342 27 C 6.050515 6.036641 5.682877 7.182671 4.891188 28 H 2.145761 1.082620 7.206386 7.646722 6.797453 29 H 3.857963 3.382146 6.067810 7.245960 5.298010 30 H 2.139955 3.381463 3.036638 3.475375 2.679092 31 H 6.856042 6.961495 5.658449 7.286979 5.154970 32 H 6.883096 7.233990 4.744499 6.335069 4.155150 33 H 5.737559 5.503102 6.205106 7.677911 5.443677 34 H 4.535191 4.749528 4.360798 5.843346 3.898783 35 H 5.335886 5.924921 3.146723 4.753910 2.851398 36 H 3.383694 2.147332 7.481233 8.355133 6.855264 37 H 1.082788 2.149314 5.326605 5.425086 5.111157 38 H 7.075241 7.000675 6.543272 8.041628 5.742525 39 O 6.537957 7.853485 2.609193 1.637742 3.532151 40 H 7.038527 8.296360 2.689794 2.244034 3.650404 41 H 6.456521 7.744291 2.548884 1.478922 2.906265 11 12 13 14 15 11 C 0.000000 12 C 2.697753 0.000000 13 C 5.963470 6.736640 0.000000 14 C 6.333833 7.435435 1.398161 0.000000 15 C 6.538222 6.764611 1.396249 2.398943 0.000000 16 C 7.185364 8.085797 2.423025 1.387591 2.772144 17 C 7.362751 7.467089 2.425515 2.776933 1.389073 18 C 7.658961 8.098672 2.799493 2.405246 2.401991 19 H 6.240204 7.710498 2.151147 1.084178 3.384397 20 H 6.608434 6.515358 2.152462 3.387109 1.085410 21 H 7.703141 8.791875 3.402280 2.145261 3.855017 22 H 7.992610 7.753501 3.403969 3.859585 2.147220 23 H 8.475447 8.812074 3.882498 3.386732 3.384368 24 H 3.328678 1.091364 6.944889 7.807459 6.910645 25 H 3.547690 1.090067 7.027218 7.698697 6.874557 26 C 1.529850 2.453770 7.301641 7.790613 7.775825 27 C 2.449783 1.532532 7.733892 8.281871 7.957648 28 H 6.370429 6.504638 6.485299 6.081866 6.373327 29 H 3.463336 2.753612 7.063021 7.312310 7.088498 30 H 3.946861 4.529927 2.809061 3.094973 3.050995 31 H 2.179898 3.430488 8.105894 8.475751 8.677810 32 H 2.161586 2.751298 7.362087 7.995652 7.835209 33 H 2.743205 2.168170 8.029562 8.425021 8.254395 34 H 1.091493 3.239446 6.232469 6.383707 6.832563 35 H 1.089285 3.597170 5.622278 5.966171 6.387594 36 H 5.459991 5.129920 7.651138 7.552004 7.570965 37 H 5.770979 6.267109 4.077635 3.630621 4.066046 38 H 3.426472 2.182903 8.681999 9.299470 8.854787 39 O 6.134863 7.587467 2.815697 3.201798 4.040432 40 H 5.963716 7.608366 3.668554 4.013676 4.895677 41 H 6.095489 6.598845 2.710123 3.969066 3.080476 16 17 18 19 20 16 C 0.000000 17 C 2.405491 0.000000 18 C 1.390084 1.387751 0.000000 19 H 2.141044 3.861067 3.384957 0.000000 20 H 3.857460 2.138836 3.380360 4.287950 0.000000 21 H 1.082888 3.386658 2.147065 2.464040 4.940311 22 H 3.387681 1.082654 2.146139 4.943716 2.460280 23 H 2.147449 2.145126 1.083009 4.278062 4.273521 24 H 8.541388 7.723774 8.501685 8.113228 6.500840 25 H 8.180978 7.403085 8.041402 8.084603 6.626587 26 C 8.654853 8.637422 9.046622 7.721540 7.697073 27 C 8.979432 8.675564 9.161856 8.387637 7.808306 28 H 5.552626 5.864730 5.432166 6.498754 6.979219 29 H 7.578484 7.355854 7.597418 7.585767 7.196682 30 H 3.567332 3.525274 3.760159 3.565619 3.498794 31 H 9.339076 9.519152 9.827784 8.299261 8.666571 32 H 8.969753 8.823241 9.348670 7.928662 7.639620 33 H 8.998453 8.832963 9.190266 8.520388 8.217856 34 H 7.094915 7.497940 7.619314 6.247381 7.046767 35 H 6.964079 7.326349 7.584746 5.731597 6.495345 36 H 7.385032 7.397457 7.304005 7.888138 7.920178 37 H 3.145774 3.635667 3.146403 4.168783 4.833700 38 H 10.015370 9.597867 10.153567 9.416614 8.618292 39 O 4.557310 5.186163 5.394865 2.823198 4.342584 40 H 5.384358 6.075077 6.277279 3.495784 5.128655 41 H 5.109153 4.455847 5.306462 4.288874 2.688589 21 22 23 24 25 21 H 0.000000 22 H 4.282092 0.000000 23 H 2.473184 2.472500 0.000000 24 H 9.329841 7.957345 9.264313 0.000000 25 H 8.880945 7.565997 8.650247 1.753215 0.000000 26 C 9.208744 9.176237 9.855119 2.885042 3.410772 27 C 9.573690 9.057919 9.875515 2.166758 2.211752 28 H 5.590816 6.131057 5.375074 7.429752 6.050870 29 H 8.031740 7.651738 8.062462 3.813147 2.342791 30 H 4.274523 4.209506 4.558396 5.071038 4.670997 31 H 9.804718 10.105004 10.619814 3.892081 4.291611 32 H 9.599428 9.351171 10.221720 2.758770 3.814182 33 H 9.500575 9.216841 9.820853 3.048432 2.446365 34 H 7.484106 8.150648 8.350216 4.081446 3.862793 35 H 7.465442 8.055961 8.472746 4.035565 4.506178 36 H 7.597811 7.617482 7.456033 6.146341 4.548786 37 H 3.394172 4.174576 3.394269 7.000402 6.089054 38 H 10.636547 9.924356 10.866260 2.411670 2.706182 39 O 5.163567 6.127668 6.441615 7.648481 8.227263 40 H 5.925614 7.012512 7.323948 7.641571 8.348779 41 H 6.062735 5.060703 6.357190 6.390223 7.118009 26 27 28 29 30 26 C 0.000000 27 C 1.527162 0.000000 28 H 7.446725 7.035339 0.000000 29 H 3.818804 2.941533 4.272970 0.000000 30 H 5.301510 5.446408 4.275447 4.290827 0.000000 31 H 1.091132 2.186642 7.927144 4.345511 6.098744 32 H 1.093709 2.154116 8.285500 4.701693 5.683898 33 H 2.147676 1.092856 6.429993 2.274889 5.518792 34 H 2.170170 2.821945 5.710171 3.062071 3.978573 35 H 2.197782 3.415766 6.929352 4.478201 4.056784 36 H 6.104360 5.367506 2.473755 2.452849 4.938303 37 H 7.119473 7.054808 2.480921 4.940727 2.452348 38 H 2.186003 1.091198 7.975231 3.760767 6.468070 39 O 7.343390 8.251603 8.601684 8.418059 4.671302 40 H 7.081790 8.127379 9.087879 8.572806 5.150203 41 H 7.064363 7.623480 8.588235 7.921163 4.392509 31 32 33 34 35 31 H 0.000000 32 H 1.760787 0.000000 33 H 2.468194 3.047895 0.000000 34 H 2.452405 3.060374 2.675316 0.000000 35 H 2.652240 2.450915 3.794943 1.765792 0.000000 36 H 6.484982 7.045582 4.563954 4.764840 6.312101 37 H 7.759613 7.730390 6.785225 5.388656 6.011351 38 H 2.594926 2.477110 1.759745 3.841722 4.295272 39 O 7.963285 7.156910 8.718199 6.577646 5.350587 40 H 7.618327 6.828987 8.634464 6.452248 5.068487 41 H 7.939234 6.717966 8.256609 6.778897 5.606930 36 37 38 39 40 36 H 0.000000 37 H 4.284467 0.000000 38 H 6.148528 8.090105 0.000000 39 O 9.442594 6.333681 9.118384 0.000000 40 H 9.751234 6.933724 8.951703 0.960183 0.000000 41 H 9.184996 6.405046 8.358263 2.588622 3.082562 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3697945 0.1897043 0.1390712 Leave Link 202 at Fri Mar 2 01:33:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6790641688 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027447297 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6763194390 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 392.360 Ang**2 GePol: Cavity volume = 493.838 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147219827 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6615974564 Hartrees. Leave Link 301 at Fri Mar 2 01:33:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 01:33:41 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 01:33:42 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000096 0.000059 0.000030 Rot= 1.000000 0.000022 -0.000022 -0.000030 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18667669573 Leave Link 401 at Fri Mar 2 01:33:49 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.39D-14 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2016 317. Iteration 1 A^-1*A deviation from unit magnitude is 1.48D-14 for 2064. Iteration 1 A^-1*A deviation from orthogonality is 5.68D-14 for 1374 1371. E= -1403.72384512993 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72384512993 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=5.41D-04 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1403.72387084966 Delta-E= -0.000025719728 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72387084966 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-01 0.109D+01 Coeff: -0.869D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.67D-04 DE=-2.57D-05 OVMax= 2.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 1.08D+00 E= -1403.72387185768 Delta-E= -0.000001008018 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72387185768 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-01 0.521D+00 0.543D+00 Coeff: -0.647D-01 0.521D+00 0.543D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=7.87D-05 DE=-1.01D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.47D-07 CP: 1.00D+00 1.10D+00 6.92D-01 E= -1403.72387220379 Delta-E= -0.000000346115 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72387220379 IErMin= 4 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.663D-01 0.125D+00 0.941D+00 Coeff: 0.227D-03-0.663D-01 0.125D+00 0.941D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=2.22D-05 DE=-3.46D-07 OVMax= 5.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.10D+00 8.05D-01 1.08D+00 E= -1403.72387222563 Delta-E= -0.000000021834 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72387222563 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.523D-01 0.352D-01 0.425D+00 0.589D+00 Coeff: 0.268D-02-0.523D-01 0.352D-01 0.425D+00 0.589D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=4.00D-06 DE=-2.18D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 1.00D+00 1.10D+00 8.15D-01 1.12D+00 8.83D-01 E= -1403.72387222816 Delta-E= -0.000000002531 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72387222816 IErMin= 6 ErrMin= 5.41D-07 ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.131D-01-0.215D-02 0.453D-01 0.232D+00 0.737D+00 Coeff: 0.112D-02-0.131D-01-0.215D-02 0.453D-01 0.232D+00 0.737D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.45D-06 DE=-2.53D-09 OVMax= 6.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.10D+00 8.20D-01 1.14D+00 9.50D-01 CP: 1.02D+00 E= -1403.72387222842 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72387222842 IErMin= 7 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04 0.238D-02-0.473D-02-0.388D-01-0.160D-02 0.265D+00 Coeff-Com: 0.777D+00 Coeff: 0.348D-04 0.238D-02-0.473D-02-0.388D-01-0.160D-02 0.265D+00 Coeff: 0.777D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.21D-06 DE=-2.57D-10 OVMax= 3.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 1.10D+00 8.21D-01 1.15D+00 9.90D-01 CP: 1.12D+00 8.96D-01 E= -1403.72387222837 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72387222842 IErMin= 8 ErrMin= 6.44D-08 ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.261D-02-0.225D-02-0.252D-01-0.255D-01 0.591D-01 Coeff-Com: 0.385D+00 0.606D+00 Coeff: -0.970D-04 0.261D-02-0.225D-02-0.252D-01-0.255D-01 0.591D-01 Coeff: 0.385D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=2.72D-07 DE= 4.91D-11 OVMax= 5.04D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72387223 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 KE= 1.398790664917D+03 PE=-6.846308410494D+03 EE= 2.271132275892D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Fri Mar 2 01:59:05 2018, MaxMem= 3087007744 cpu: 17394.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 01:59:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56606227D+02 Leave Link 801 at Fri Mar 2 01:59:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 01:59:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 01:59:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 01:59:06 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 01:59:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Fri Mar 2 01:59:26 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 01:59:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 02:03:15 2018, MaxMem= 3087007744 cpu: 2738.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.36384242D+00-3.32681724D-01 2.94443663D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000291408 -0.000294335 0.000125878 2 6 -0.000042535 -0.000038690 0.000055223 3 6 0.000005250 0.000024345 0.000023822 4 6 -0.000028671 -0.000057138 0.000093718 5 6 0.000065234 0.000064777 0.000028458 6 6 0.000037098 -0.000018384 0.000102426 7 6 0.000077736 0.000043503 0.000070604 8 8 0.000125192 -0.000054623 -0.000113240 9 14 -0.000062227 0.000119587 -0.000141877 10 1 -0.000227241 -0.000079363 -0.000030683 11 6 0.000091214 -0.000127445 0.000107479 12 6 -0.000161649 0.000101189 -0.000010216 13 6 0.000033344 0.000008455 -0.000048732 14 6 0.000079015 -0.000017826 -0.000049162 15 6 0.000046153 -0.000004911 -0.000034530 16 6 0.000128619 -0.000051918 -0.000040266 17 6 0.000098093 -0.000033142 -0.000028819 18 6 0.000136142 -0.000057650 -0.000025076 19 1 0.000004513 -0.000001325 -0.000003677 20 1 0.000001609 0.000003066 -0.000004767 21 1 0.000012578 -0.000002511 -0.000004939 22 1 0.000007094 -0.000003096 -0.000001939 23 1 0.000012722 -0.000006520 -0.000005361 24 1 -0.000020238 0.000008624 -0.000002552 25 1 -0.000015657 0.000009621 -0.000005303 26 6 0.000039977 0.000023936 0.000046541 27 6 -0.000018127 0.000177841 -0.000037284 28 1 0.000009465 0.000005914 0.000005813 29 1 0.000000493 0.000002912 -0.000000348 30 1 0.000004210 -0.000008312 0.000013809 31 1 0.000017784 -0.000005342 0.000003086 32 1 -0.000011129 0.000005702 -0.000009742 33 1 0.000014436 0.000009786 0.000007501 34 1 0.000015020 -0.000005766 0.000008039 35 1 0.000015098 -0.000015385 0.000017294 36 1 0.000010725 0.000008206 0.000001783 37 1 0.000005803 -0.000002226 0.000008759 38 1 0.000001871 0.000024515 -0.000010645 39 8 -0.000210221 0.000082562 -0.000246777 40 1 -0.000006526 0.000137063 0.000138919 41 1 -0.000000856 0.000024306 -0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294335 RMS 0.000075841 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 02:03:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 300 Point Number: 140 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.889304 -0.189350 -1.196550 2 6 1.885384 -0.379005 0.626202 3 6 3.001588 -0.751622 1.376299 4 6 0.678424 -0.158889 1.288294 5 6 2.910700 -0.902585 2.751658 6 6 0.582611 -0.319530 2.664772 7 6 1.699279 -0.689319 3.398634 8 8 -1.282884 -0.190784 -2.089907 9 14 -2.621192 0.667769 -1.709668 10 1 -0.390457 0.160812 -1.944928 11 6 2.003667 -1.961640 -1.781648 12 6 3.669353 0.154951 -1.628673 13 6 -2.777829 1.064874 0.099969 14 6 -3.281580 0.131876 1.011344 15 6 -2.350768 2.301775 0.587009 16 6 -3.356042 0.427513 2.365028 17 6 -2.415545 2.600733 1.941982 18 6 -2.920428 1.662526 2.831204 19 1 -3.628954 -0.831243 0.654730 20 1 -1.964979 3.047848 -0.100491 21 1 -3.755062 -0.302619 3.058091 22 1 -2.078658 3.564508 2.302240 23 1 -2.978891 1.894255 3.887514 24 1 3.665549 0.836386 -2.481145 25 1 4.178540 0.668552 -0.813082 26 6 3.224644 -2.006173 -2.702339 27 6 4.312895 -1.179507 -2.020754 28 1 1.630174 -0.808671 4.472433 29 1 3.952634 -0.926774 0.887674 30 1 -0.199687 0.142668 0.727302 31 1 3.544340 -3.032070 -2.891809 32 1 2.977650 -1.556921 -3.668448 33 1 4.656178 -1.709843 -1.128995 34 1 2.147535 -2.615477 -0.919583 35 1 1.082214 -2.257532 -2.281562 36 1 3.786364 -1.188382 3.320857 37 1 -0.365977 -0.145372 3.156991 38 1 5.180665 -1.030863 -2.665420 39 8 -3.890167 -0.289648 -2.103692 40 1 -3.768375 -0.896613 -2.837661 41 1 -2.628212 1.942305 -2.459815 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11602 NET REACTION COORDINATE UP TO THIS POINT = 16.26313 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. Point Number141 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 02:03:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.886472 -0.192177 -1.195325 2 6 0 1.884351 -0.380032 0.627590 3 6 0 3.001663 -0.751056 1.376860 4 6 0 0.677883 -0.160343 1.290694 5 6 0 2.912316 -0.900975 2.752424 6 6 0 0.583616 -0.319978 2.667408 7 6 0 1.701329 -0.688246 3.400428 8 8 0 -1.285628 -0.192850 -2.092250 9 14 0 -2.621910 0.668861 -1.711194 10 1 0 -0.392961 0.156648 -1.945765 11 6 0 2.006069 -1.964623 -1.778924 12 6 0 3.665191 0.157393 -1.628992 13 6 0 -2.776922 1.065084 0.098757 14 6 0 -3.279608 0.131450 1.010076 15 6 0 -2.349565 2.301745 0.586094 16 6 0 -3.352805 0.426263 2.363998 17 6 0 -2.413091 2.599904 1.941312 18 6 0 -2.916969 1.661099 2.830467 19 1 0 -3.627190 -0.831523 0.653253 20 1 0 -1.964582 3.048265 -0.101376 21 1 0 -3.751050 -0.304321 3.057026 22 1 0 -2.076045 3.563532 2.301812 23 1 0 -2.974508 1.892224 3.886961 24 1 0 3.658679 0.838894 -2.481415 25 1 0 4.173535 0.672417 -0.813772 26 6 0 3.225851 -2.005624 -2.701351 27 6 0 4.312467 -1.175136 -2.021665 28 1 0 1.633397 -0.806805 4.474396 29 1 0 3.952352 -0.925791 0.887365 30 1 0 -0.200977 0.140142 0.730314 31 1 0 3.548630 -3.030604 -2.890842 32 1 0 2.975907 -1.557533 -3.667303 33 1 0 4.658988 -1.704125 -1.130268 34 1 0 2.153412 -2.617215 -0.916504 35 1 0 1.084945 -2.264081 -2.277286 36 1 0 3.788817 -1.185513 3.320995 37 1 0 -0.364601 -0.146206 3.160450 38 1 0 5.178787 -1.023782 -2.667738 39 8 0 -3.893322 -0.285315 -2.106192 40 1 0 -3.769664 -0.894583 -2.837488 41 1 0 -2.626314 1.944250 -2.460121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832569 0.000000 3 C 2.858694 1.395512 0.000000 4 C 2.764415 1.394107 2.399233 0.000000 5 C 4.139984 2.417233 1.386591 2.770899 0.000000 6 C 4.078537 2.419995 2.774580 1.389140 2.401589 7 C 4.626155 2.795913 2.406167 2.403561 1.389839 8 O 3.296467 4.181068 5.543211 3.911616 6.449422 9 Si 4.618768 5.184252 6.570907 4.537350 7.281204 10 H 2.425007 3.477978 4.836036 3.423720 5.840926 11 C 1.869881 2.883930 3.524617 3.800271 4.741914 12 C 1.863896 2.924445 3.209470 4.189216 4.569877 13 C 5.000259 4.908715 6.190635 3.854615 6.578356 14 C 5.626448 5.203305 6.353560 3.978144 6.514722 15 C 5.228490 5.011955 6.211324 3.965322 6.529762 16 C 6.364061 5.576112 6.537567 4.212189 6.415931 17 C 6.010029 5.392021 6.392738 4.194805 6.424486 18 C 6.535646 5.663175 6.554515 4.314106 6.367957 19 H 5.850340 5.530062 6.668717 4.403461 6.868514 20 H 5.150515 5.205659 6.425232 4.383565 6.893823 21 H 7.062345 6.137233 6.972923 4.770336 6.696956 22 H 6.483584 5.834334 6.727134 4.740646 6.709592 23 H 7.335086 6.276556 7.000154 4.928853 6.613912 24 H 2.420300 3.781525 4.224441 4.910440 5.565723 25 H 2.474624 2.902678 2.863290 4.164354 4.096827 26 C 2.711206 3.940053 4.272705 5.082679 5.573349 27 C 2.744904 3.680556 3.667155 5.021128 4.982721 28 H 5.708551 3.878535 3.386737 3.386278 2.147019 29 H 3.023846 2.154523 1.083489 3.386847 2.135588 30 H 2.859364 2.151680 3.386615 1.084764 3.855574 31 H 3.700569 4.709004 4.869167 5.827935 6.065201 32 H 3.026837 4.585205 5.108292 5.640460 6.453527 33 H 3.158649 3.541455 3.152897 4.908515 4.332576 34 H 2.455567 2.731595 3.075972 3.617338 4.120977 35 H 2.471006 3.553448 4.394979 4.161958 5.522258 36 H 5.000278 3.395619 2.141968 3.853701 1.082815 37 H 4.903287 3.395268 3.857301 2.140786 3.387381 38 H 3.701203 4.703925 4.601415 6.055811 5.876234 39 O 5.851869 6.392498 7.738824 5.696522 8.384623 40 H 5.931437 6.651271 7.976979 6.112419 8.711832 41 H 5.150657 5.939894 7.325383 5.423619 8.120490 6 7 8 9 10 6 C 0.000000 7 C 1.386443 0.000000 8 O 5.115132 6.271909 0.000000 9 Si 5.515918 6.830872 1.635053 0.000000 10 H 4.739435 5.803593 0.969773 2.299042 0.000000 11 C 4.949555 5.343004 3.751349 5.325224 3.206708 12 C 5.308770 5.465065 4.984765 6.308407 4.070497 13 C 4.450795 5.833518 2.933746 1.859286 3.269341 14 C 4.227888 5.585287 3.702101 2.850734 4.131629 15 C 4.450713 5.768038 3.811626 2.831610 3.852278 16 C 4.018002 5.278313 4.951229 4.147319 5.235210 17 C 4.246549 5.465291 5.033912 4.136826 5.015954 18 C 4.025587 5.212768 5.507408 4.658141 5.607707 19 H 4.695678 5.996718 3.664506 2.975289 4.265163 20 H 5.050201 6.297860 3.863856 2.947059 3.772692 21 H 4.352169 5.476656 5.710146 4.995794 6.042944 22 H 4.721134 5.792506 5.834633 4.978083 5.699258 23 H 4.363645 5.362741 6.553687 5.741105 6.610394 24 H 6.108140 6.384313 5.065778 6.329924 4.143449 25 H 5.098135 5.071754 5.673240 6.854447 4.732897 26 C 6.216621 6.425836 4.900061 6.506119 4.282772 27 C 6.051696 6.037731 5.684059 7.182082 4.890855 28 H 2.145751 1.082626 7.212384 7.651585 6.800945 29 H 3.857972 3.382162 6.070564 7.246816 5.299062 30 H 2.140007 3.381495 3.042074 3.478709 2.683007 31 H 6.858056 6.962704 5.662212 7.290622 5.156344 32 H 6.883542 7.234158 4.743820 6.333936 4.153479 33 H 5.739936 5.505177 6.208689 7.679844 5.445154 34 H 4.537178 4.749864 4.368858 5.850942 3.903552 35 H 5.336746 5.924494 3.153387 4.760607 2.855529 36 H 3.383732 2.147368 7.485893 8.358173 6.857655 37 H 1.082776 2.149294 5.333041 5.430718 5.115268 38 H 7.076349 7.001996 6.542957 8.039334 5.740997 39 O 6.544572 7.860365 2.609371 1.637976 3.531798 40 H 7.041668 8.299755 2.686679 2.242818 3.647242 41 H 6.459251 7.746262 2.549503 1.479030 2.906535 11 12 13 14 15 11 C 0.000000 12 C 2.697799 0.000000 13 C 5.965049 6.731258 0.000000 14 C 6.333279 7.429374 1.398166 0.000000 15 C 6.539630 6.758857 1.396231 2.398942 0.000000 16 C 7.183152 8.078894 2.423025 1.387580 2.772158 17 C 7.362339 7.460459 2.425501 2.776926 1.389083 18 C 7.656934 8.091523 2.799480 2.405235 2.401996 19 H 6.239632 7.704896 2.151172 1.084183 3.384406 20 H 6.611299 6.510383 2.152430 3.387098 1.085412 21 H 7.699833 8.784792 3.402286 2.145264 3.855028 22 H 7.992281 7.746922 3.403957 3.859577 2.147233 23 H 8.472524 8.804600 3.882486 3.386721 3.384374 24 H 3.329312 1.091380 6.937247 7.799411 6.902792 25 H 3.547310 1.090068 7.021093 7.692101 6.867690 26 C 1.529844 2.453897 7.300899 7.788631 7.774702 27 C 2.449834 1.532576 7.731378 8.278782 7.954356 28 H 6.370513 6.504554 6.488536 6.084362 6.375419 29 H 3.460677 2.754597 7.061771 7.309861 7.086742 30 H 3.949349 4.529225 2.808891 3.091328 3.051189 31 H 2.179947 3.430623 8.107093 8.475882 8.678233 32 H 2.161547 2.751507 7.359101 7.991371 7.832373 33 H 2.743463 2.168319 8.029432 8.424471 8.253043 34 H 1.091492 3.239068 6.236848 6.386281 6.835991 35 H 1.089270 3.597428 5.625205 5.966124 6.390741 36 H 5.458423 5.130405 7.652250 7.552309 7.571023 37 H 5.772706 6.266591 4.081725 3.632970 4.069380 38 H 3.426560 2.182920 8.678142 9.295447 8.850008 39 O 6.142475 7.586490 2.816332 3.203351 4.040355 40 H 5.968637 7.605536 3.667065 4.012062 4.894293 41 H 6.099368 6.592926 2.709884 3.969295 3.079581 16 17 18 19 20 16 C 0.000000 17 C 2.405502 0.000000 18 C 1.390095 1.387748 0.000000 19 H 2.141019 3.861065 3.384943 0.000000 20 H 3.857476 2.138870 3.380381 4.287946 0.000000 21 H 1.082885 3.386661 2.147066 2.464023 4.940324 22 H 3.387689 1.082654 2.146132 4.943714 2.460333 23 H 2.147456 2.145122 1.083010 4.278044 4.273548 24 H 8.532830 7.715443 8.493012 8.105573 6.493609 25 H 8.173408 7.395224 8.033257 8.078695 6.620320 26 C 8.651621 8.634980 9.043235 7.719848 7.696899 27 C 8.975239 8.671173 9.157082 8.385190 7.805508 28 H 5.553057 5.864831 5.431287 6.501963 6.981741 29 H 7.574550 7.352564 7.593103 7.583743 7.195890 30 H 3.561574 3.522839 3.755072 3.562163 3.501312 31 H 9.337723 9.518111 9.825956 8.299937 8.667714 32 H 8.964633 8.819419 9.343800 7.924342 7.637908 33 H 8.996514 8.830265 9.187343 8.520747 8.216782 34 H 7.095272 7.499226 7.619221 6.250456 7.051239 35 H 6.962262 7.327426 7.583633 5.731012 6.500401 36 H 7.383524 7.395713 7.301464 7.889190 7.920802 37 H 3.145062 3.636444 3.144808 4.171353 4.837778 38 H 10.010447 9.592240 10.147911 9.413351 8.613681 39 O 4.558629 5.186315 5.395590 2.825544 4.341899 40 H 5.382738 6.073603 6.275692 3.494216 5.127444 41 H 5.109227 4.455105 5.306126 4.289494 2.687084 21 22 23 24 25 21 H 0.000000 22 H 4.282087 0.000000 23 H 2.473180 2.472490 0.000000 24 H 9.321231 7.949212 9.255533 0.000000 25 H 8.873338 7.557953 8.641721 1.753233 0.000000 26 C 9.204916 9.173726 9.851067 2.885652 3.410713 27 C 9.569311 9.053204 9.870186 2.166823 2.211732 28 H 5.590500 6.130247 5.372395 7.429227 6.050217 29 H 8.027207 7.648285 8.057306 3.814320 2.344581 30 H 4.267804 4.207741 4.552657 5.069556 4.669462 31 H 9.802809 10.103626 10.617164 3.892654 4.291514 32 H 9.593700 9.347613 10.216417 2.759595 3.814398 33 H 9.498506 9.213472 9.817157 3.048469 2.446179 34 H 7.483388 8.151534 8.348885 4.081600 3.861752 35 H 7.462063 8.057361 8.470654 4.036611 4.506028 36 H 7.595773 7.615036 7.452204 6.146798 4.549309 37 H 3.391715 4.174740 3.390373 6.999132 6.087632 38 H 10.631676 9.918290 10.860175 2.411433 2.706440 39 O 5.165212 6.127529 6.442343 7.644433 8.225678 40 H 5.924023 7.011101 7.322348 7.636229 8.345377 41 H 6.063003 5.059731 6.356839 6.381489 7.110975 26 27 28 29 30 26 C 0.000000 27 C 1.527225 0.000000 28 H 7.447444 7.036469 0.000000 29 H 3.817424 2.941821 4.272997 0.000000 30 H 5.303186 5.447432 4.275487 4.290807 0.000000 31 H 1.091182 2.186705 7.928438 4.343740 6.101307 32 H 1.093765 2.154239 8.285722 4.700802 5.684516 33 H 2.147808 1.092929 6.432080 2.275079 5.521082 34 H 2.170218 2.821789 5.710500 3.057948 3.982232 35 H 2.197752 3.415852 6.928901 4.475272 4.059500 36 H 6.103947 5.368271 2.473780 2.452908 4.938365 37 H 7.121060 7.056060 2.480895 4.940724 2.452413 38 H 2.186115 1.091251 7.976651 3.761981 6.468643 39 O 7.348218 8.254326 8.609339 8.421769 4.675488 40 H 7.084503 8.128045 9.091997 8.573508 5.151251 41 H 7.064527 7.620334 8.590749 7.919700 4.394990 31 32 33 34 35 31 H 0.000000 32 H 1.760921 0.000000 33 H 2.468209 3.048080 0.000000 34 H 2.452658 3.060444 2.675320 0.000000 35 H 2.652122 2.450938 3.795126 1.765801 0.000000 36 H 6.484518 7.045249 4.565075 4.762428 6.309912 37 H 7.762169 7.731045 6.787770 5.391460 6.012949 38 H 2.595096 2.477236 1.759793 3.841711 4.295386 39 O 7.970881 7.158346 8.723959 6.589090 5.359844 40 H 7.623834 6.828677 8.637831 6.460686 5.075094 41 H 7.941324 6.716000 8.255590 6.784946 5.613993 36 37 38 39 40 36 H 0.000000 37 H 4.284486 0.000000 38 H 6.150049 8.091173 0.000000 39 O 9.448808 6.341036 9.119421 0.000000 40 H 9.754086 6.937563 8.950993 0.959840 0.000000 41 H 9.185349 6.409070 8.352959 2.588733 3.083606 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3695013 0.1898111 0.1390818 Leave Link 202 at Fri Mar 2 02:03:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6545982849 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027448589 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6518534259 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 392.338 Ang**2 GePol: Cavity volume = 493.844 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147265413 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6371268846 Hartrees. Leave Link 301 at Fri Mar 2 02:03:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40797 LenP2D= 87882. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 02:03:19 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 02:03:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000112 0.000066 0.000040 Rot= 1.000000 0.000025 -0.000023 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18666587697 Leave Link 401 at Fri Mar 2 02:03:26 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 6.47D-15 for 3458 2962. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2828. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-14 for 1900 1848. E= -1403.72386784160 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72386784160 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.22D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72389383133 Delta-E= -0.000025989735 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72389383133 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.44D-04 DE=-2.60D-05 OVMax= 2.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.11D+00 E= -1403.72389495757 Delta-E= -0.000001126242 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72389495757 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 5.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.385D+00 0.666D+00 Coeff: -0.506D-01 0.385D+00 0.666D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=5.52D-05 DE=-1.13D-06 OVMax= 1.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 1.11D+00 8.55D-01 E= -1403.72389508930 Delta-E= -0.000000131724 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72389508930 IErMin= 4 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.767D-01 0.297D+00 0.778D+00 Coeff: 0.112D-02-0.767D-01 0.297D+00 0.778D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=1.46D-05 DE=-1.32D-07 OVMax= 3.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.12D+00 9.92D-01 9.40D-01 E= -1403.72389512325 Delta-E= -0.000000033957 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72389512325 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.527D-01 0.105D+00 0.342D+00 0.604D+00 Coeff: 0.285D-02-0.527D-01 0.105D+00 0.342D+00 0.604D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=3.32D-06 DE=-3.40D-08 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.12D+00 1.01D+00 9.75D-01 9.33D-01 E= -1403.72389512521 Delta-E= -0.000000001959 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72389512521 IErMin= 6 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-03-0.990D-02 0.209D-03 0.205D-01 0.239D+00 0.750D+00 Coeff: 0.977D-03-0.990D-02 0.209D-03 0.205D-01 0.239D+00 0.750D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=2.53D-06 DE=-1.96D-09 OVMax= 6.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.12D+00 1.02D+00 9.85D-01 1.02D+00 CP: 1.00D+00 E= -1403.72389512543 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72389512543 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04 0.350D-02-0.127D-01-0.379D-01-0.317D-02 0.250D+00 Coeff-Com: 0.800D+00 Coeff: -0.450D-04 0.350D-02-0.127D-01-0.379D-01-0.317D-02 0.250D+00 Coeff: 0.800D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=9.91D-07 DE=-2.12D-10 OVMax= 2.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 1.12D+00 1.02D+00 9.93D-01 1.06D+00 CP: 1.09D+00 9.24D-01 E= -1403.72389512554 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72389512554 IErMin= 8 ErrMin= 4.95D-08 ErrMax= 4.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-04 0.242D-02-0.598D-02-0.198D-01-0.207D-01 0.584D-01 Coeff-Com: 0.362D+00 0.624D+00 Coeff: -0.975D-04 0.242D-02-0.598D-02-0.198D-01-0.207D-01 0.584D-01 Coeff: 0.362D+00 0.624D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=1.92D-07 DE=-1.20D-10 OVMax= 4.63D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72389513 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398790695404D+03 PE=-6.846255929327D+03 EE= 2.271104211913D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Fri Mar 2 02:16:38 2018, MaxMem= 3087007744 cpu: 9430.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 02:16:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56080838D+02 Leave Link 801 at Fri Mar 2 02:16:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 02:16:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 02:16:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 02:16:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 02:16:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40797 LenP2D= 87882. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 02:16:59 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 02:17:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 02:20:48 2018, MaxMem= 3087007744 cpu: 2742.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.36890267D+00-3.33026181D-01 2.99002781D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000272334 -0.000289466 0.000121549 2 6 -0.000038064 -0.000040282 0.000056776 3 6 0.000002850 0.000021544 0.000023668 4 6 -0.000016474 -0.000056782 0.000097765 5 6 0.000067070 0.000063060 0.000029466 6 6 0.000043987 -0.000016069 0.000102706 7 6 0.000082113 0.000044262 0.000071956 8 8 -0.000301269 -0.000085387 -0.000138375 9 14 -0.000071956 0.000079056 -0.000154786 10 1 0.000090495 0.000013961 0.000016138 11 6 0.000102427 -0.000102822 0.000106375 12 6 -0.000162371 0.000085298 -0.000014292 13 6 0.000035099 0.000005423 -0.000045909 14 6 0.000074749 -0.000015397 -0.000045038 15 6 0.000046784 0.000000022 -0.000033621 16 6 0.000126720 -0.000049042 -0.000041423 17 6 0.000094847 -0.000033259 -0.000028403 18 6 0.000134804 -0.000053365 -0.000028107 19 1 0.000006031 -0.000000140 -0.000004199 20 1 0.000001334 0.000000324 -0.000000779 21 1 0.000013088 -0.000005643 -0.000004135 22 1 0.000008281 -0.000003368 -0.000001968 23 1 0.000014413 -0.000007243 -0.000005151 24 1 -0.000020222 -0.000001575 0.000005013 25 1 -0.000018330 0.000009852 -0.000003634 26 6 0.000060463 0.000018106 0.000029578 27 6 -0.000010957 0.000163165 -0.000032311 28 1 0.000009489 0.000006017 0.000001918 29 1 -0.000002005 0.000003528 -0.000000799 30 1 -0.000009542 -0.000008164 0.000006291 31 1 0.000003136 0.000025947 0.000004577 32 1 0.000003939 -0.000008738 0.000016305 33 1 -0.000003834 0.000033880 -0.000025607 34 1 0.000019315 -0.000004336 0.000012195 35 1 0.000010230 -0.000023622 0.000013706 36 1 0.000002045 0.000010022 -0.000003267 37 1 0.000003390 -0.000003021 0.000010636 38 1 -0.000030061 0.000012850 0.000007955 39 8 -0.000082856 0.000367937 0.000039956 40 1 -0.000023641 -0.000134133 -0.000168329 41 1 0.000006816 -0.000022399 0.000005605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367937 RMS 0.000078370 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 02:20:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 300 Point Number: 141 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.886472 -0.192177 -1.195325 2 6 1.884351 -0.380032 0.627590 3 6 3.001663 -0.751056 1.376860 4 6 0.677883 -0.160343 1.290694 5 6 2.912316 -0.900975 2.752424 6 6 0.583616 -0.319978 2.667408 7 6 1.701329 -0.688246 3.400428 8 8 -1.285628 -0.192850 -2.092250 9 14 -2.621910 0.668861 -1.711194 10 1 -0.392961 0.156648 -1.945765 11 6 2.006069 -1.964623 -1.778924 12 6 3.665191 0.157393 -1.628992 13 6 -2.776922 1.065084 0.098757 14 6 -3.279608 0.131450 1.010076 15 6 -2.349565 2.301745 0.586094 16 6 -3.352805 0.426263 2.363998 17 6 -2.413091 2.599904 1.941312 18 6 -2.916969 1.661099 2.830467 19 1 -3.627190 -0.831523 0.653253 20 1 -1.964582 3.048265 -0.101376 21 1 -3.751050 -0.304321 3.057026 22 1 -2.076045 3.563532 2.301812 23 1 -2.974508 1.892224 3.886961 24 1 3.658679 0.838894 -2.481415 25 1 4.173535 0.672417 -0.813772 26 6 3.225851 -2.005624 -2.701351 27 6 4.312467 -1.175136 -2.021665 28 1 1.633397 -0.806805 4.474396 29 1 3.952352 -0.925791 0.887365 30 1 -0.200977 0.140142 0.730314 31 1 3.548630 -3.030604 -2.890842 32 1 2.975907 -1.557533 -3.667303 33 1 4.658988 -1.704125 -1.130268 34 1 2.153412 -2.617215 -0.916504 35 1 1.084945 -2.264081 -2.277286 36 1 3.788817 -1.185513 3.320995 37 1 -0.364601 -0.146206 3.160450 38 1 5.178787 -1.023782 -2.667738 39 8 -3.893322 -0.285315 -2.106192 40 1 -3.769664 -0.894583 -2.837488 41 1 -2.626314 1.944250 -2.460121 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11617 NET REACTION COORDINATE UP TO THIS POINT = 16.37930 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. Point Number142 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 02:20:49 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.883683 -0.195044 -1.194071 2 6 0 1.883304 -0.381071 0.628997 3 6 0 3.001725 -0.750480 1.377415 4 6 0 0.677327 -0.161856 1.293125 5 6 0 2.913952 -0.899336 2.753172 6 6 0 0.584661 -0.320431 2.670082 7 6 0 1.703437 -0.687118 3.402237 8 8 0 -1.288432 -0.194145 -2.094867 9 14 0 -2.622667 0.669826 -1.712881 10 1 0 -0.394815 0.152407 -1.945825 11 6 0 2.008601 -1.967558 -1.776103 12 6 0 3.660970 0.159697 -1.629293 13 6 0 -2.776074 1.065224 0.097436 14 6 0 -3.277670 0.131005 1.008764 15 6 0 -2.348371 2.301641 0.585079 16 6 0 -3.349522 0.425007 2.362921 17 6 0 -2.410609 2.599035 1.940534 18 6 0 -2.913446 1.659667 2.829662 19 1 0 -3.625394 -0.831855 0.651772 20 1 0 -1.964120 3.048581 -0.102326 21 1 0 -3.746843 -0.306099 3.055934 22 1 0 -2.073290 3.562491 2.301241 23 1 0 -2.969887 1.890151 3.886355 24 1 0 3.651752 0.841099 -2.481736 25 1 0 4.168393 0.676262 -0.814478 26 6 0 3.227061 -2.004992 -2.700367 27 6 0 4.311870 -1.170890 -2.022413 28 1 0 1.636706 -0.804858 4.476363 29 1 0 3.952044 -0.924763 0.887027 30 1 0 -0.202403 0.137353 0.733369 31 1 0 3.552732 -3.028949 -2.890034 32 1 0 2.974364 -1.557968 -3.666035 33 1 0 4.661199 -1.698413 -1.131362 34 1 0 2.159852 -2.618721 -0.913226 35 1 0 1.087770 -2.271018 -2.272636 36 1 0 3.791280 -1.182600 3.321076 37 1 0 -0.363191 -0.147127 3.163980 38 1 0 5.176778 -1.017100 -2.669644 39 8 0 -3.896072 -0.281322 -2.107863 40 1 0 -3.777304 -0.888980 -2.842017 41 1 0 -2.625011 1.945533 -2.461031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832535 0.000000 3 C 2.858509 1.395513 0.000000 4 C 2.764515 1.394096 2.399252 0.000000 5 C 4.139832 2.417220 1.386567 2.770939 0.000000 6 C 4.078586 2.419954 2.774550 1.389152 2.401589 7 C 4.626086 2.795867 2.406132 2.403571 1.389845 8 O 3.297537 4.185008 5.547225 3.917109 6.454518 9 Si 4.617830 5.185804 6.572746 4.540675 7.284370 10 H 2.424337 3.479100 4.836902 3.426230 5.842489 11 C 1.869805 2.883946 3.523102 3.801712 4.740790 12 C 1.863869 2.924448 3.209878 4.188800 4.570075 13 C 4.996959 4.907558 6.190160 3.855045 6.579424 14 C 5.621241 5.200202 6.351671 3.976007 6.514656 15 C 5.225810 5.010584 6.210215 3.965475 6.529848 16 C 6.357915 5.571240 6.533860 4.207657 6.413835 17 C 6.006128 5.388771 6.389814 4.192494 6.422611 18 C 6.530147 5.658299 6.550349 4.309587 6.364975 19 H 5.844878 5.527158 6.667225 4.401550 6.869023 20 H 5.149621 5.205768 6.425116 4.385366 6.894599 21 H 7.055331 6.131410 6.968362 4.764617 6.694010 22 H 6.480271 5.831185 6.723909 4.738454 6.707065 23 H 7.329114 6.270750 6.994846 4.923185 6.609456 24 H 2.420277 3.781239 4.224773 4.909450 5.565764 25 H 2.474503 2.902276 2.863757 4.163169 4.096860 26 C 2.710997 3.940491 4.272339 5.083923 5.573294 27 C 2.744908 3.681266 3.667705 5.022036 4.983385 28 H 5.708476 3.878483 3.386697 3.386276 2.147015 29 H 3.023505 2.154499 1.083495 3.386845 2.135598 30 H 2.859592 2.151704 3.386662 1.084794 3.855644 31 H 3.700409 4.709758 4.868896 5.829837 6.065399 32 H 3.026178 4.585063 5.107757 5.640814 6.453190 33 H 3.158899 3.542732 3.153790 4.910232 4.333705 34 H 2.455474 2.731667 3.073452 3.619676 4.119153 35 H 2.471123 3.553062 4.392965 4.163134 5.520435 36 H 5.000075 3.395601 2.141948 3.853726 1.082801 37 H 4.903402 3.395233 3.857267 2.140792 3.387365 38 H 3.701022 4.704523 4.602242 6.056405 5.877175 39 O 5.852181 6.395431 7.742537 5.700611 8.389757 40 H 5.936669 6.659459 7.986115 6.121425 8.722336 41 H 5.149328 5.940225 7.325457 5.425884 8.121656 6 7 8 9 10 6 C 0.000000 7 C 1.386423 0.000000 8 O 5.121442 6.277933 0.000000 9 Si 5.520683 6.835269 1.634791 0.000000 10 H 4.742315 5.805965 0.969981 2.298980 0.000000 11 C 4.950676 5.343019 3.757263 5.329956 3.209278 12 C 5.308373 5.464917 4.983828 6.304864 4.068124 13 C 4.453435 5.835959 2.933475 1.859334 3.267804 14 C 4.228638 5.586543 3.700718 2.850738 4.128063 15 C 4.452547 5.769420 3.812418 2.831728 3.852410 16 C 4.015946 5.277252 4.950082 4.147339 5.231624 17 C 4.245841 5.464499 5.034441 4.136939 5.015297 18 C 4.022811 5.210647 5.507111 4.658223 5.605409 19 H 4.696775 5.998536 3.662252 2.975247 4.260624 20 H 5.052997 6.299872 3.865494 2.947210 3.774788 21 H 4.348679 5.474545 5.708508 4.995778 6.038535 22 H 4.719939 5.790944 5.835588 4.978203 5.699432 23 H 4.358992 5.358791 6.553366 5.741185 6.607955 24 H 6.107162 6.383770 5.062294 6.323670 4.139590 25 H 5.096930 5.071045 5.672208 6.850231 4.730459 26 C 6.217857 6.426507 4.902599 6.507619 4.282720 27 C 6.052675 6.038608 5.685302 7.181354 4.889772 28 H 2.145721 1.082619 7.218758 7.656612 6.803524 29 H 3.857949 3.382158 6.073556 7.247694 5.299107 30 H 2.140069 3.381543 3.047666 3.482147 2.686137 31 H 6.860059 6.963959 5.666151 7.293982 5.157100 32 H 6.883935 7.234231 4.743418 6.332822 4.151611 33 H 5.741775 5.506777 6.212026 7.681238 5.445380 34 H 4.539104 4.750013 4.377843 5.858881 3.907907 35 H 5.337450 5.923847 3.160908 4.767518 2.859695 36 H 3.383715 2.147365 7.490858 8.361275 6.859000 37 H 1.082771 2.149257 5.339827 5.436582 5.118675 38 H 7.077115 7.002908 6.542673 8.036943 5.738843 39 O 6.550363 7.866407 2.609128 1.637758 3.531738 40 H 7.052179 8.310835 2.689890 2.244551 3.650873 41 H 6.462578 7.748821 2.549263 1.478906 2.907664 11 12 13 14 15 11 C 0.000000 12 C 2.697607 0.000000 13 C 5.966659 6.725853 0.000000 14 C 6.332780 7.423266 1.398171 0.000000 15 C 6.540982 6.753039 1.396229 2.398910 0.000000 16 C 7.180902 8.071874 2.423044 1.387567 2.772144 17 C 7.361832 7.453731 2.425521 2.776898 1.389092 18 C 7.654826 8.084252 2.799516 2.405231 2.401998 19 H 6.239094 7.699190 2.151172 1.084183 3.384381 20 H 6.614052 6.505299 2.152413 3.387062 1.085400 21 H 7.696373 8.777471 3.402297 2.145248 3.855017 22 H 7.991746 7.740145 3.403969 3.859550 2.147237 23 H 8.469397 8.796881 3.882522 3.386718 3.384381 24 H 3.329627 1.091354 6.929596 7.791323 6.894926 25 H 3.546717 1.090065 7.014877 7.685400 6.860673 26 C 1.529808 2.453844 7.300106 7.786634 7.773460 27 C 2.449570 1.532539 7.728707 8.275511 7.950867 28 H 6.370519 6.504387 6.491905 6.086968 6.377560 29 H 3.457840 2.755475 7.060529 7.307409 7.084919 30 H 3.951789 4.528611 2.808761 3.087580 3.051444 31 H 2.179847 3.430545 8.108082 8.475867 8.678399 32 H 2.161552 2.751384 7.356112 7.987134 7.829436 33 H 2.743065 2.168171 8.028739 8.423333 8.251101 34 H 1.091534 3.238164 6.241494 6.389185 6.839514 35 H 1.089295 3.597725 5.628235 5.966101 6.393967 36 H 5.456678 5.130779 7.653411 7.552642 7.571058 37 H 5.774408 6.266057 4.086012 3.635451 4.072854 38 H 3.426242 2.182855 8.674137 9.291207 8.845062 39 O 6.149684 7.585011 2.816190 3.204028 4.039680 40 H 5.981321 7.609096 3.669027 4.014787 4.895600 41 H 6.103422 6.587454 2.709893 3.969629 3.079307 16 17 18 19 20 16 C 0.000000 17 C 2.405487 0.000000 18 C 1.390106 1.387734 0.000000 19 H 2.140990 3.861038 3.384930 0.000000 20 H 3.857450 2.138860 3.380364 4.287922 0.000000 21 H 1.082888 3.386656 2.147087 2.463973 4.940302 22 H 3.387680 1.082655 2.146120 4.943688 2.460317 23 H 2.147469 2.145117 1.083010 4.278029 4.273536 24 H 8.524181 7.707077 8.484269 8.097808 6.486338 25 H 8.165662 7.387180 8.024917 8.072634 6.613832 26 C 8.648308 8.632402 9.039733 7.718111 7.696543 27 C 8.970784 8.666546 9.152042 8.382504 7.802481 28 H 5.553528 5.864953 5.430413 6.505223 6.984220 29 H 7.570535 7.349176 7.588680 7.581659 7.194948 30 H 3.555635 3.520412 3.749885 3.558496 3.503895 31 H 9.336190 9.516828 9.823924 8.300428 8.668525 32 H 8.959466 8.815454 9.338820 7.920070 7.636029 33 H 8.993918 8.826952 9.183771 8.520452 8.215091 34 H 7.095817 7.500536 7.619197 6.253894 7.055708 35 H 6.960352 7.328498 7.582444 5.730381 6.505567 36 H 7.381971 7.393922 7.298857 7.890200 7.921313 37 H 3.144393 3.637328 3.143259 4.173968 4.841930 38 H 10.005207 9.586377 10.141951 9.409801 8.608908 39 O 4.559115 5.185805 5.395567 2.827002 4.340837 40 H 5.385252 6.075105 6.277722 3.497557 5.128151 41 H 5.109543 4.454976 5.306255 4.290011 2.686444 21 22 23 24 25 21 H 0.000000 22 H 4.282093 0.000000 23 H 2.473211 2.472487 0.000000 24 H 9.312414 7.940966 9.246578 0.000000 25 H 8.865443 7.549612 8.632868 1.753236 0.000000 26 C 9.200901 9.170969 9.846787 2.885896 3.410542 27 C 9.564534 9.048157 9.864457 2.166757 2.211710 28 H 5.590078 6.129352 5.369533 7.428643 6.049476 29 H 8.022453 7.644612 8.051885 3.815365 2.346318 30 H 4.260752 4.205949 4.546712 5.068201 4.667988 31 H 9.800624 10.101907 10.614215 3.892786 4.291335 32 H 9.587839 9.343784 10.210889 2.759881 3.814297 33 H 9.495638 9.209409 9.812683 3.048215 2.445885 34 H 7.482746 8.152280 8.347463 4.081218 3.860168 35 H 7.458421 8.058690 8.468358 4.037698 4.505876 36 H 7.593539 7.612432 7.448135 6.147150 4.549768 37 H 3.389107 4.174928 3.386325 6.997890 6.086161 38 H 10.626324 9.911904 10.853635 2.411207 2.706649 39 O 5.166012 6.126796 6.442342 7.639977 8.223466 40 H 5.926762 7.012301 7.324376 7.636350 8.348353 41 H 6.063436 5.059465 6.356990 6.373222 7.104402 26 27 28 29 30 26 C 0.000000 27 C 1.527140 0.000000 28 H 7.448155 7.037370 0.000000 29 H 3.816005 2.941920 4.272997 0.000000 30 H 5.304848 5.448348 4.275522 4.290819 0.000000 31 H 1.091111 2.186650 7.929788 4.342032 6.103733 32 H 1.093710 2.154122 8.285841 4.699700 5.685131 33 H 2.147677 1.092832 6.433707 2.274935 5.522851 34 H 2.170132 2.820937 5.710644 3.053253 3.985909 35 H 2.197793 3.415804 6.928200 4.472130 4.062126 36 H 6.103479 5.368802 2.473776 2.452941 4.938421 37 H 7.122650 7.057121 2.480835 4.940697 2.452479 38 H 2.185925 1.091158 7.977630 3.762766 6.469068 39 O 7.352627 8.256448 8.616134 8.424744 4.678791 40 H 7.094130 8.135475 9.103695 8.581950 5.159134 41 H 7.064749 7.617401 8.593854 7.918696 4.398038 31 32 33 34 35 31 H 0.000000 32 H 1.760816 0.000000 33 H 2.468187 3.047901 0.000000 34 H 2.452788 3.060488 2.674188 0.000000 35 H 2.651731 2.451375 3.794704 1.765858 0.000000 36 H 6.484119 7.044713 4.565855 4.759550 6.307396 37 H 7.764691 7.731679 6.789768 5.394268 6.014399 38 H 2.594925 2.477087 1.759636 3.840838 4.295337 39 O 7.977839 7.159652 8.728607 6.600364 5.368865 40 H 7.636176 6.834587 8.648112 6.477813 5.089515 41 H 7.943174 6.714131 8.254406 6.791394 5.621346 36 37 38 39 40 36 H 0.000000 37 H 4.284449 0.000000 38 H 6.151075 8.091927 0.000000 39 O 9.454155 6.347566 9.119954 0.000000 40 H 9.764906 6.948275 8.956657 0.960383 0.000000 41 H 9.186227 6.413721 8.347971 2.588282 3.083406 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3692181 0.1899213 0.1390942 Leave Link 202 at Fri Mar 2 02:20:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6572710323 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027449102 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6545261221 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 392.300 Ang**2 GePol: Cavity volume = 493.828 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147309736 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6397951485 Hartrees. Leave Link 301 at Fri Mar 2 02:20:50 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40798 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 02:20:52 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 02:20:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 0.000077 0.000018 Rot= 1.000000 0.000024 -0.000023 -0.000028 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18674700019 Leave Link 401 at Fri Mar 2 02:21:00 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2595 629. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-14 for 1872 1374. E= -1403.72388730797 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72388730797 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=5.50D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1403.72391608963 Delta-E= -0.000028781654 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72391608963 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-01 0.110D+01 Coeff: -0.991D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.94D-04 DE=-2.88D-05 OVMax= 2.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.08D+00 E= -1403.72391728054 Delta-E= -0.000001190913 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72391728054 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 7.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.496D+00 0.567D+00 Coeff: -0.629D-01 0.496D+00 0.567D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=6.77D-05 DE=-1.19D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.49D-07 CP: 1.00D+00 1.10D+00 7.51D-01 E= -1403.72391755114 Delta-E= -0.000000270605 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72391755114 IErMin= 4 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.839D-01 0.153D+00 0.928D+00 Coeff: 0.244D-02-0.839D-01 0.153D+00 0.928D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=1.98D-05 DE=-2.71D-07 OVMax= 4.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.11D+00 8.78D-01 1.07D+00 E= -1403.72391757636 Delta-E= -0.000000025212 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72391757636 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.490D-01 0.429D-01 0.357D+00 0.646D+00 Coeff: 0.287D-02-0.490D-01 0.429D-01 0.357D+00 0.646D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=3.34D-06 DE=-2.52D-08 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.11D+00 8.89D-01 1.10D+00 9.59D-01 E= -1403.72391757758 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72391757758 IErMin= 6 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.912D-02-0.405D-02 0.139D-01 0.289D+00 0.709D+00 Coeff: 0.922D-03-0.912D-02-0.405D-02 0.139D-01 0.289D+00 0.709D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.29D-06 DE=-1.22D-09 OVMax= 5.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.11D+00 8.95D-01 1.10D+00 1.05D+00 CP: 9.58D-01 E= -1403.72391757793 Delta-E= -0.000000000352 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72391757793 IErMin= 7 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.343D-02-0.683D-02-0.427D-01 0.160D-01 0.268D+00 Coeff-Com: 0.762D+00 Coeff: -0.634D-04 0.343D-02-0.683D-02-0.427D-01 0.160D-01 0.268D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.01D-06 DE=-3.52D-10 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.11D+00 8.95D-01 1.11D+00 1.09D+00 CP: 1.05D+00 9.04D-01 E= -1403.72391757800 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72391757800 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.252D-02-0.310D-02-0.229D-01-0.183D-01 0.682D-01 Coeff-Com: 0.360D+00 0.613D+00 Coeff: -0.112D-03 0.252D-02-0.310D-02-0.229D-01-0.183D-01 0.682D-01 Coeff: 0.360D+00 0.613D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=2.17D-07 DE=-6.87D-11 OVMax= 4.21D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72391758 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398790902146D+03 PE=-6.846264495379D+03 EE= 2.271109880506D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Fri Mar 2 02:34:06 2018, MaxMem= 3087007744 cpu: 9365.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 02:34:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55688283D+02 Leave Link 801 at Fri Mar 2 02:34:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 02:34:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 02:34:07 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 02:34:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 02:34:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40798 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 02:34:27 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 02:34:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 02:38:15 2018, MaxMem= 3087007744 cpu: 2737.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.37091045D+00-3.33164086D-01 2.98964824D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000296355 -0.000285920 0.000125839 2 6 -0.000044504 -0.000037618 0.000052540 3 6 0.000008286 0.000022696 0.000021465 4 6 -0.000026260 -0.000056815 0.000089502 5 6 0.000066073 0.000065163 0.000029584 6 6 0.000035494 -0.000015578 0.000102469 7 6 0.000086152 0.000044165 0.000072220 8 8 -0.000016115 -0.000088931 -0.000126445 9 14 -0.000080718 0.000079928 -0.000156873 10 1 -0.000062013 -0.000033640 -0.000016047 11 6 0.000078492 -0.000139526 0.000113286 12 6 -0.000159648 0.000105577 -0.000010099 13 6 0.000028896 0.000008285 -0.000050524 14 6 0.000075207 -0.000021062 -0.000049889 15 6 0.000043853 -0.000006152 -0.000040270 16 6 0.000127153 -0.000049832 -0.000037348 17 6 0.000097946 -0.000032114 -0.000030575 18 6 0.000135657 -0.000059111 -0.000025510 19 1 0.000004068 -0.000001258 -0.000004487 20 1 0.000001944 0.000003142 -0.000006051 21 1 0.000011065 -0.000002607 -0.000004177 22 1 0.000006876 -0.000002942 -0.000002227 23 1 0.000011513 -0.000006034 -0.000004963 24 1 -0.000019150 0.000012920 -0.000005360 25 1 -0.000011298 0.000009460 -0.000003766 26 6 0.000029702 0.000020745 0.000053318 27 6 -0.000026527 0.000177458 -0.000032854 28 1 0.000009377 0.000005103 0.000006538 29 1 -0.000000073 0.000002156 -0.000000268 30 1 -0.000000297 -0.000006754 0.000007994 31 1 0.000020958 -0.000016169 0.000001797 32 1 -0.000016739 0.000008791 -0.000016721 33 1 0.000024065 -0.000003053 0.000023973 34 1 0.000011035 0.000005899 -0.000006567 35 1 0.000024460 -0.000011991 0.000022241 36 1 0.000010482 0.000006404 0.000002707 37 1 0.000004324 -0.000001575 0.000008172 38 1 0.000018826 0.000030185 -0.000021314 39 8 -0.000217211 -0.000052501 -0.000378986 40 1 0.000000510 0.000291717 0.000306332 41 1 0.000004492 0.000031390 -0.000008659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378986 RMS 0.000084149 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 02:38:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 300 Point Number: 142 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.883683 -0.195044 -1.194071 2 6 1.883304 -0.381071 0.628997 3 6 3.001725 -0.750480 1.377415 4 6 0.677327 -0.161856 1.293125 5 6 2.913952 -0.899336 2.753172 6 6 0.584661 -0.320431 2.670082 7 6 1.703437 -0.687118 3.402237 8 8 -1.288432 -0.194145 -2.094867 9 14 -2.622667 0.669826 -1.712881 10 1 -0.394815 0.152407 -1.945825 11 6 2.008601 -1.967558 -1.776103 12 6 3.660970 0.159697 -1.629293 13 6 -2.776074 1.065224 0.097436 14 6 -3.277670 0.131005 1.008764 15 6 -2.348371 2.301641 0.585079 16 6 -3.349522 0.425007 2.362921 17 6 -2.410609 2.599035 1.940534 18 6 -2.913446 1.659667 2.829662 19 1 -3.625394 -0.831855 0.651772 20 1 -1.964120 3.048581 -0.102326 21 1 -3.746843 -0.306099 3.055934 22 1 -2.073290 3.562491 2.301241 23 1 -2.969887 1.890151 3.886355 24 1 3.651752 0.841099 -2.481736 25 1 4.168393 0.676262 -0.814478 26 6 3.227061 -2.004992 -2.700367 27 6 4.311870 -1.170890 -2.022413 28 1 1.636706 -0.804858 4.476363 29 1 3.952044 -0.924763 0.887027 30 1 -0.202403 0.137353 0.733369 31 1 3.552732 -3.028949 -2.890034 32 1 2.974364 -1.557968 -3.666035 33 1 4.661199 -1.698413 -1.131362 34 1 2.159852 -2.618721 -0.913226 35 1 1.087770 -2.271018 -2.272636 36 1 3.791280 -1.182600 3.321076 37 1 -0.363191 -0.147127 3.163980 38 1 5.176778 -1.017100 -2.669644 39 8 -3.896072 -0.281322 -2.107863 40 1 -3.777304 -0.888980 -2.842017 41 1 -2.625011 1.945533 -2.461031 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11620 NET REACTION COORDINATE UP TO THIS POINT = 16.49550 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. Point Number143 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 02:38:16 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.880858 -0.197880 -1.192841 2 6 0 1.882276 -0.382100 0.630377 3 6 0 3.001814 -0.749942 1.377951 4 6 0 0.676786 -0.163306 1.295502 5 6 0 2.915598 -0.897734 2.753913 6 6 0 0.585695 -0.320835 2.672707 7 6 0 1.705534 -0.685992 3.404014 8 8 0 -1.291247 -0.196043 -2.097351 9 14 0 -2.623451 0.670956 -1.714373 10 1 0 -0.396846 0.147864 -1.946916 11 6 0 2.010966 -1.970566 -1.773340 12 6 0 3.656821 0.162126 -1.629621 13 6 0 -2.775236 1.065448 0.096243 14 6 0 -3.275770 0.130591 1.007516 15 6 0 -2.347205 2.301620 0.584153 16 6 0 -3.346317 0.423776 2.361916 17 6 0 -2.408154 2.598217 1.939852 18 6 0 -2.909984 1.658253 2.828927 19 1 0 -3.623717 -0.832110 0.650298 20 1 0 -1.963748 3.048982 -0.103247 21 1 0 -3.742854 -0.307771 3.054905 22 1 0 -2.070636 3.561514 2.300795 23 1 0 -2.965463 1.888136 3.885799 24 1 0 3.644872 0.843594 -2.482018 25 1 0 4.163411 0.680120 -0.815193 26 6 0 3.228271 -2.004579 -2.699270 27 6 0 4.311494 -1.166543 -2.023333 28 1 0 1.639986 -0.802918 4.478308 29 1 0 3.951755 -0.923849 0.886672 30 1 0 -0.203712 0.134773 0.736328 31 1 0 3.557055 -3.027652 -2.888837 32 1 0 2.972584 -1.558828 -3.664853 33 1 0 4.664332 -1.692683 -1.132660 34 1 0 2.165525 -2.620426 -0.910120 35 1 0 1.090543 -2.277551 -2.268384 36 1 0 3.793745 -1.179783 3.321177 37 1 0 -0.361782 -0.147911 3.167440 38 1 0 5.174869 -1.009888 -2.672140 39 8 0 -3.899180 -0.277115 -2.110373 40 1 0 -3.776581 -0.887173 -2.840887 41 1 0 -2.623203 1.947527 -2.461341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832502 0.000000 3 C 2.858371 1.395543 0.000000 4 C 2.764568 1.394084 2.399311 0.000000 5 C 4.139728 2.417238 1.386559 2.771033 0.000000 6 C 4.078606 2.419915 2.774555 1.389174 2.401636 7 C 4.626021 2.795828 2.406110 2.403611 1.389864 8 O 3.298544 4.188839 5.551117 3.922459 6.459465 9 Si 4.616890 5.187327 6.574574 4.543887 7.287485 10 H 2.424067 3.481048 4.838562 3.429692 5.844942 11 C 1.869846 2.884032 3.521695 3.803159 4.739762 12 C 1.863982 2.924514 3.210357 4.188420 4.570348 13 C 4.993690 4.906436 6.189727 3.855453 6.580493 14 C 5.616072 5.197165 6.349852 3.973916 6.514629 15 C 5.223190 5.009291 6.209199 3.965652 6.529994 16 C 6.351859 5.566493 6.530281 4.203244 6.411835 17 C 6.002295 5.385611 6.386991 4.190233 6.420802 18 C 6.524723 5.653531 6.546303 4.305158 6.362083 19 H 5.839499 5.524388 6.665875 4.399763 6.869654 20 H 5.148817 5.205999 6.425152 4.387222 6.895502 21 H 7.048514 6.125842 6.964067 4.759157 6.691311 22 H 6.477101 5.828199 6.720867 4.736373 6.704681 23 H 7.323310 6.265168 6.989790 4.917726 6.605235 24 H 2.420412 3.781015 4.225191 4.908467 5.565881 25 H 2.474581 2.901993 2.864309 4.162086 4.096972 26 C 2.710906 3.940899 4.271900 5.085132 5.573157 27 C 2.745181 3.682204 3.668454 5.023172 4.984262 28 H 5.708416 3.878449 3.386679 3.386312 2.147025 29 H 3.023246 2.154512 1.083507 3.386885 2.135625 30 H 2.859683 2.151681 3.386709 1.084806 3.855751 31 H 3.700493 4.710488 4.868442 5.831734 6.065364 32 H 3.025705 4.585026 5.107350 5.641214 6.452972 33 H 3.160029 3.544822 3.155296 4.912788 4.335373 34 H 2.455543 2.731934 3.071377 3.621954 4.117695 35 H 2.471117 3.552800 4.391162 4.164434 5.518893 36 H 4.999963 3.395647 2.141973 3.853832 1.082812 37 H 4.903466 3.395193 3.857265 2.140797 3.387398 38 H 3.701107 4.705518 4.603583 6.057362 5.878684 39 O 5.852946 6.399060 7.746979 5.705471 8.395692 40 H 5.932773 6.657885 7.985240 6.120962 8.722795 41 H 5.147662 5.940136 7.325115 5.427653 8.122358 6 7 8 9 10 6 C 0.000000 7 C 1.386430 0.000000 8 O 5.127567 6.283771 0.000000 9 Si 5.525282 6.839540 1.634970 0.000000 10 H 4.746155 5.809283 0.969978 2.299016 0.000000 11 C 4.951802 5.343072 3.762782 5.334692 3.211764 12 C 5.308022 5.464825 4.983015 6.301422 4.066091 13 C 4.455986 5.838338 2.933502 1.859299 3.266986 14 C 4.229369 5.587790 3.699354 2.850648 4.125187 15 C 4.454350 5.770800 3.813638 2.831713 3.853424 16 C 4.013945 5.276244 4.948995 4.147260 5.228914 17 C 4.245123 5.463719 5.035313 4.136913 5.015632 18 C 4.020070 5.208571 5.506990 4.658157 5.604089 19 H 4.697946 6.000435 3.659860 2.975132 4.256591 20 H 5.055814 6.301948 3.867673 2.947193 3.777669 21 H 4.345409 5.472647 5.706890 4.995696 6.035030 22 H 4.718798 5.789462 5.836983 4.978203 5.700669 23 H 4.354523 5.355042 6.553235 5.741117 6.606581 24 H 6.106198 6.383263 5.059060 6.317512 4.135923 25 H 5.095823 5.070417 5.671410 6.846175 4.728640 26 C 6.219030 6.427090 4.905013 6.509313 4.282582 27 C 6.053891 6.039707 5.686657 7.180900 4.888964 28 H 2.145723 1.082624 7.224937 7.661494 6.807068 29 H 3.857967 3.382173 6.076444 7.248598 5.299822 30 H 2.140165 3.381631 3.053181 3.485479 2.690218 31 H 6.861968 6.965018 5.670140 7.297789 5.157949 32 H 6.884369 7.234373 4.742837 6.331819 4.149357 33 H 5.744394 5.509022 6.216066 7.683551 5.446663 34 H 4.540994 4.750303 4.385935 5.866372 3.912048 35 H 5.338350 5.923460 3.167783 4.774346 2.863268 36 H 3.383769 2.147398 7.495688 8.364354 6.861232 37 H 1.082764 2.149255 5.346424 5.442223 5.123022 38 H 7.078326 7.004345 6.542430 8.034697 5.736754 39 O 6.556972 7.873276 2.609225 1.638029 3.531808 40 H 7.053362 8.312211 2.684658 2.241988 3.645970 41 H 6.465365 7.750857 2.549801 1.479052 2.908623 11 12 13 14 15 11 C 0.000000 12 C 2.697753 0.000000 13 C 5.968287 6.720562 0.000000 14 C 6.332266 7.417298 1.398181 0.000000 15 C 6.542400 6.747337 1.396205 2.398924 0.000000 16 C 7.178697 8.065034 2.423046 1.387564 2.772177 17 C 7.361399 7.447121 2.425495 2.776902 1.389103 18 C 7.652773 8.077126 2.799489 2.405221 2.402010 19 H 6.238570 7.693684 2.151192 1.084189 3.384395 20 H 6.616904 6.500350 2.152375 3.387064 1.085407 21 H 7.693066 8.770449 3.402307 2.145258 3.855045 22 H 7.991368 7.733549 3.403947 3.859553 2.147250 23 H 8.466421 8.789404 3.882491 3.386705 3.384388 24 H 3.330371 1.091385 6.922025 7.783348 6.887106 25 H 3.546435 1.090066 7.008853 7.678910 6.853871 26 C 1.529815 2.454061 7.299455 7.784713 7.772396 27 C 2.449772 1.532634 7.726327 8.272556 7.947667 28 H 6.370567 6.504286 6.495188 6.089539 6.379678 29 H 3.455133 2.756457 7.059354 7.305036 7.083224 30 H 3.954199 4.527934 2.808665 3.084006 3.051711 31 H 2.179944 3.430781 8.109381 8.476057 8.678887 32 H 2.161495 2.751733 7.353238 7.982925 7.826702 33 H 2.743728 2.168493 8.028988 8.423176 8.250063 34 H 1.091492 3.237937 6.245763 6.391644 6.842815 35 H 1.089259 3.598031 5.631283 5.966184 6.397178 36 H 5.455066 5.131264 7.654592 7.553022 7.571178 37 H 5.776099 6.265548 4.090141 3.637878 4.076209 38 H 3.426519 2.182872 8.670359 9.287295 8.840312 39 O 6.157206 7.584010 2.816892 3.205635 4.039675 40 H 5.984070 7.604187 3.666354 4.012089 4.893099 41 H 6.107398 6.581650 2.709688 3.969895 3.078407 16 17 18 19 20 16 C 0.000000 17 C 2.405511 0.000000 18 C 1.390115 1.387738 0.000000 19 H 2.140990 3.861048 3.384930 0.000000 20 H 3.857491 2.138912 3.380404 4.287914 0.000000 21 H 1.082883 3.386670 2.147089 2.463992 4.940338 22 H 3.387698 1.082654 2.146119 4.943696 2.460392 23 H 2.147469 2.145114 1.083007 4.278026 4.273580 24 H 8.515672 7.698751 8.475608 8.090227 6.479113 25 H 8.158171 7.379352 8.016812 8.066838 6.607606 26 C 8.645098 8.629975 9.036341 7.716477 7.696419 27 C 8.966694 8.662213 9.147330 8.380199 7.799747 28 H 5.554017 5.865058 5.429553 6.508539 6.986750 29 H 7.566657 7.345922 7.584396 7.579714 7.194199 30 H 3.549933 3.518037 3.744845 3.555094 3.506455 31 H 9.334843 9.515795 9.822073 8.301166 8.669732 32 H 8.954394 8.811702 9.333991 7.915797 7.634418 33 H 8.992327 8.824523 9.181133 8.521225 8.214287 34 H 7.096040 7.501674 7.618947 6.256860 7.060037 35 H 6.958632 7.329614 7.581381 5.729943 6.510642 36 H 7.380520 7.392218 7.296351 7.891338 7.921986 37 H 3.143747 3.638107 3.141680 4.176644 4.846010 38 H 10.000386 9.580769 10.136348 9.406664 8.604272 39 O 4.560513 5.186041 5.396373 2.829347 4.340205 40 H 5.382646 6.072562 6.275108 3.494964 5.125852 41 H 5.109650 4.454228 5.305926 4.290654 2.684901 21 22 23 24 25 21 H 0.000000 22 H 4.282098 0.000000 23 H 2.473203 2.472478 0.000000 24 H 9.303851 7.932807 9.237786 0.000000 25 H 8.857912 7.541562 8.624354 1.753257 0.000000 26 C 9.197079 9.168449 9.842698 2.886667 3.410548 27 C 9.560257 9.043462 9.859159 2.166894 2.211717 28 H 5.589831 6.128503 5.366843 7.428103 6.048821 29 H 8.017966 7.641166 8.046734 3.816556 2.348161 30 H 4.254076 4.204226 4.541004 5.066733 4.666518 31 H 9.798698 10.100509 10.611499 3.893553 4.291298 32 H 9.582139 9.340286 10.205603 2.760925 3.814645 33 H 9.493916 9.206248 9.809229 3.048404 2.445792 34 H 7.481894 8.153001 8.345958 4.081515 3.859295 35 H 7.455143 8.060095 8.466292 4.038785 4.505785 36 H 7.591550 7.609997 7.444315 6.147625 4.550325 37 H 3.386719 4.175056 3.382408 6.996623 6.084766 38 H 10.621572 9.905814 10.847586 2.410899 2.706921 39 O 5.167734 6.126749 6.443153 7.635891 8.221871 40 H 5.924289 7.009847 7.321787 7.629044 8.342860 41 H 6.063741 5.058480 6.356639 6.364578 7.097482 26 27 28 29 30 26 C 0.000000 27 C 1.527275 0.000000 28 H 7.448776 7.038502 0.000000 29 H 3.814497 2.942183 4.273026 0.000000 30 H 5.306475 5.449426 4.275617 4.290827 0.000000 31 H 1.091198 2.186779 7.930915 4.340074 6.106237 32 H 1.093809 2.154334 8.286030 4.698761 5.685732 33 H 2.147980 1.092985 6.435939 2.275208 5.525447 34 H 2.170197 2.821028 5.710926 3.049172 3.989386 35 H 2.197739 3.415980 6.927790 4.469163 4.064812 36 H 6.102937 5.369547 2.473794 2.453016 4.938539 37 H 7.124183 7.058417 2.480823 4.940707 2.452591 38 H 2.186182 1.091287 7.979169 3.764113 6.469702 39 O 7.357410 8.259166 8.623778 8.428388 4.682931 40 H 7.094829 8.134089 9.105872 8.580397 5.158123 41 H 7.065089 7.614414 8.596421 7.917326 4.400579 31 32 33 34 35 31 H 0.000000 32 H 1.761036 0.000000 33 H 2.468271 3.048266 0.000000 34 H 2.453061 3.060537 2.674745 0.000000 35 H 2.651659 2.451279 3.795248 1.765795 0.000000 36 H 6.483434 7.044331 4.567018 4.757145 6.305203 37 H 7.767154 7.732330 6.792570 5.396954 6.016045 38 H 2.595314 2.477272 1.759788 3.841184 4.295546 39 O 7.985417 7.161029 8.734614 6.611533 5.378108 40 H 7.639774 6.832369 8.649618 6.483876 5.094095 41 H 7.945485 6.712362 8.253768 6.797381 5.628536 36 37 38 39 40 36 H 0.000000 37 H 4.284484 0.000000 38 H 6.152741 8.093096 0.000000 39 O 9.460320 6.354934 9.120905 0.000000 40 H 9.765577 6.950349 8.953882 0.959610 0.000000 41 H 9.186665 6.417792 8.342701 2.588499 3.083806 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3689267 0.1900248 0.1391037 Leave Link 202 at Fri Mar 2 02:38:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6254288263 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027450934 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6226837329 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 392.288 Ang**2 GePol: Cavity volume = 493.842 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147353156 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6079484173 Hartrees. Leave Link 301 at Fri Mar 2 02:38:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40800 LenP2D= 87887. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 848 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 02:38:19 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 02:38:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000127 0.000061 0.000043 Rot= 1.000000 0.000031 -0.000024 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670086850 Leave Link 401 at Fri Mar 2 02:38:27 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.19D-14 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2520 889. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-14 for 1380 1377. E= -1403.72391000933 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72391000933 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=7.31D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1403.72393829534 Delta-E= -0.000028286011 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72393829534 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-07 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=9.97D-05 DE=-2.83D-05 OVMax= 2.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.10D+00 E= -1403.72393947903 Delta-E= -0.000001183689 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72393947903 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 6.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.459D+00 0.599D+00 Coeff: -0.587D-01 0.459D+00 0.599D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=5.39D-05 DE=-1.18D-06 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.12D+00 7.99D-01 E= -1403.72393970295 Delta-E= -0.000000223925 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72393970295 IErMin= 4 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03-0.659D-01 0.223D+00 0.843D+00 Coeff: -0.260D-03-0.659D-01 0.223D+00 0.843D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=1.64D-05 DE=-2.24D-07 OVMax= 4.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.12D+00 9.37D-01 9.73D-01 E= -1403.72393973499 Delta-E= -0.000000032040 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72393973499 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.528D-01 0.684D-01 0.366D+00 0.615D+00 Coeff: 0.285D-02-0.528D-01 0.684D-01 0.366D+00 0.615D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=3.94D-06 DE=-3.20D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 1.12D+00 9.51D-01 1.02D+00 9.02D-01 E= -1403.72393973761 Delta-E= -0.000000002622 Rises=F Damp=F DIIS: error= 6.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72393973761 IErMin= 6 ErrMin= 6.35D-07 ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.123D-01-0.231D-03 0.355D-01 0.240D+00 0.736D+00 Coeff: 0.114D-02-0.123D-01-0.231D-03 0.355D-01 0.240D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=2.49D-06 DE=-2.62D-09 OVMax= 6.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.12D+00 9.57D-01 1.03D+00 9.66D-01 CP: 1.02D+00 E= -1403.72393973793 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72393973793 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04 0.226D-02-0.810D-02-0.337D-01 0.336D-02 0.260D+00 Coeff-Com: 0.776D+00 Coeff: 0.424D-04 0.226D-02-0.810D-02-0.337D-01 0.336D-02 0.260D+00 Coeff: 0.776D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=9.89D-07 DE=-3.17D-10 OVMax= 2.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.12D+00 9.58D-01 1.04D+00 1.00D+00 CP: 1.11D+00 9.15D-01 E= -1403.72393973806 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72393973806 IErMin= 8 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.256D-02-0.426D-02-0.221D-01-0.253D-01 0.547D-01 Coeff-Com: 0.385D+00 0.609D+00 Coeff: -0.106D-03 0.256D-02-0.426D-02-0.221D-01-0.253D-01 0.547D-01 Coeff: 0.385D+00 0.609D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.52D-07 DE=-1.27D-10 OVMax= 5.16D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72393974 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.398790534961D+03 PE=-6.846195081789D+03 EE= 2.271072658673D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 02:51:41 2018, MaxMem= 3087007744 cpu: 9449.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 02:51:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54939288D+02 Leave Link 801 at Fri Mar 2 02:51:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 02:51:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 02:51:42 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 02:51:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 02:51:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40800 LenP2D= 87887. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 02:52:02 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 02:52:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 02:55:51 2018, MaxMem= 3087007744 cpu: 2737.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.37848406D+00-3.33708822D-01 3.04749247D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260036 -0.000299091 0.000117309 2 6 -0.000038644 -0.000039029 0.000055781 3 6 -0.000001293 0.000023021 0.000019179 4 6 -0.000016669 -0.000056507 0.000098034 5 6 0.000062096 0.000065345 0.000025149 6 6 0.000047002 -0.000015333 0.000102658 7 6 0.000079295 0.000046490 0.000065774 8 8 -0.000188781 -0.000059135 -0.000119450 9 14 -0.000053695 0.000107502 -0.000131690 10 1 -0.000030611 -0.000012859 0.000002726 11 6 0.000113889 -0.000088580 0.000103128 12 6 -0.000169024 0.000072266 -0.000018924 13 6 0.000035533 0.000005084 -0.000045590 14 6 0.000072657 -0.000011277 -0.000044947 15 6 0.000046095 0.000000916 -0.000031218 16 6 0.000126904 -0.000048137 -0.000047103 17 6 0.000093902 -0.000034275 -0.000029911 18 6 0.000135944 -0.000051701 -0.000032541 19 1 0.000005202 0.000000010 -0.000002486 20 1 0.000000374 -0.000000459 0.000001270 21 1 0.000010986 -0.000006240 -0.000002526 22 1 0.000007253 -0.000003032 -0.000001412 23 1 0.000013006 -0.000005999 -0.000002335 24 1 -0.000017164 -0.000008145 0.000007981 25 1 -0.000017991 0.000009171 -0.000000261 26 6 0.000071365 0.000022747 0.000022698 27 6 -0.000005349 0.000159829 -0.000031991 28 1 0.000008766 0.000005746 0.000002928 29 1 -0.000002072 0.000003651 -0.000000919 30 1 -0.000004536 -0.000007290 0.000008884 31 1 -0.000003520 0.000039199 0.000004570 32 1 0.000012339 -0.000018192 0.000032154 33 1 -0.000019525 0.000048553 -0.000047850 34 1 0.000021423 -0.000005613 0.000018461 35 1 0.000008884 -0.000021311 0.000010211 36 1 0.000004398 0.000008687 -0.000001435 37 1 0.000005592 -0.000002874 0.000009164 38 1 -0.000053263 -0.000000348 0.000023926 39 8 -0.000074111 0.000519536 0.000219679 40 1 -0.000028625 -0.000315386 -0.000367772 41 1 0.000002005 -0.000026940 0.000008698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519536 RMS 0.000092506 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 02:55:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 300 Point Number: 143 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.880858 -0.197880 -1.192841 2 6 1.882276 -0.382100 0.630377 3 6 3.001814 -0.749942 1.377951 4 6 0.676786 -0.163306 1.295502 5 6 2.915598 -0.897734 2.753913 6 6 0.585695 -0.320835 2.672707 7 6 1.705534 -0.685992 3.404014 8 8 -1.291247 -0.196043 -2.097351 9 14 -2.623451 0.670956 -1.714373 10 1 -0.396846 0.147864 -1.946916 11 6 2.010966 -1.970566 -1.773340 12 6 3.656821 0.162126 -1.629621 13 6 -2.775236 1.065448 0.096243 14 6 -3.275770 0.130591 1.007516 15 6 -2.347205 2.301620 0.584153 16 6 -3.346317 0.423776 2.361916 17 6 -2.408154 2.598217 1.939852 18 6 -2.909984 1.658253 2.828927 19 1 -3.623717 -0.832110 0.650298 20 1 -1.963748 3.048982 -0.103247 21 1 -3.742854 -0.307771 3.054905 22 1 -2.070636 3.561514 2.300795 23 1 -2.965463 1.888136 3.885799 24 1 3.644872 0.843594 -2.482018 25 1 4.163411 0.680120 -0.815193 26 6 3.228271 -2.004579 -2.699270 27 6 4.311494 -1.166543 -2.023333 28 1 1.639986 -0.802918 4.478308 29 1 3.951755 -0.923849 0.886672 30 1 -0.203712 0.134773 0.736328 31 1 3.557055 -3.027652 -2.888837 32 1 2.972584 -1.558828 -3.664853 33 1 4.664332 -1.692683 -1.132660 34 1 2.165525 -2.620426 -0.910120 35 1 1.090543 -2.277551 -2.268384 36 1 3.793745 -1.179783 3.321177 37 1 -0.361782 -0.147911 3.167440 38 1 5.174869 -1.009888 -2.672140 39 8 -3.899180 -0.277115 -2.110373 40 1 -3.776581 -0.887173 -2.840887 41 1 -2.623203 1.947527 -2.461341 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11588 NET REACTION COORDINATE UP TO THIS POINT = 16.61138 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. Point Number144 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 02:55:51 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.878082 -0.200723 -1.191638 2 6 0 1.881182 -0.383135 0.631737 3 6 0 3.001817 -0.749378 1.378442 4 6 0 0.676204 -0.164809 1.297921 5 6 0 2.917199 -0.896100 2.754592 6 6 0 0.586732 -0.321280 2.675360 7 6 0 1.707624 -0.684865 3.405778 8 8 0 -1.293846 -0.197412 -2.099730 9 14 0 -2.624088 0.671847 -1.716067 10 1 0 -0.398976 0.144149 -1.947036 11 6 0 2.013552 -1.973435 -1.770500 12 6 0 3.652556 0.164366 -1.629919 13 6 0 -2.774410 1.065608 0.094876 14 6 0 -3.273890 0.130188 1.006146 15 6 0 -2.346027 2.301534 0.583099 16 6 0 -3.343071 0.422550 2.360773 17 6 0 -2.405682 2.597361 1.939031 18 6 0 -2.906462 1.656835 2.828071 19 1 0 -3.621961 -0.832407 0.648767 20 1 0 -1.963276 3.049313 -0.104218 21 1 0 -3.738631 -0.309549 3.053746 22 1 0 -2.067833 3.560463 2.300186 23 1 0 -2.960745 1.886032 3.885159 24 1 0 3.637922 0.845666 -2.482358 25 1 0 4.158158 0.683951 -0.815892 26 6 0 3.229468 -2.003887 -2.698300 27 6 0 4.310772 -1.162341 -2.024004 28 1 0 1.643327 -0.800913 4.480240 29 1 0 3.951392 -0.922801 0.886272 30 1 0 -0.205159 0.132022 0.739421 31 1 0 3.561107 -3.025889 -2.888080 32 1 0 2.971123 -1.559206 -3.663548 33 1 0 4.666117 -1.686930 -1.133657 34 1 0 2.172226 -2.621755 -0.906758 35 1 0 1.093427 -2.284588 -2.263566 36 1 0 3.796213 -1.176807 3.321175 37 1 0 -0.360347 -0.148798 3.170988 38 1 0 5.172767 -1.003461 -2.673791 39 8 0 -3.901871 -0.273147 -2.111759 40 1 0 -3.786318 -0.881055 -2.846433 41 1 0 -2.621757 1.948678 -2.462346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832479 0.000000 3 C 2.858166 1.395537 0.000000 4 C 2.764725 1.394073 2.399308 0.000000 5 C 4.139571 2.417225 1.386534 2.771053 0.000000 6 C 4.078701 2.419881 2.774509 1.389183 2.401619 7 C 4.625979 2.795794 2.406073 2.403611 1.389868 8 O 3.299359 4.192399 5.554733 3.927619 6.464171 9 Si 4.615835 5.188702 6.576220 4.547091 7.290481 10 H 2.423748 3.482416 4.839689 3.432377 5.846746 11 C 1.869744 2.883976 3.520059 3.804581 4.738532 12 C 1.863904 2.924486 3.210705 4.187992 4.570480 13 C 4.990430 4.905264 6.189225 3.855902 6.581550 14 C 5.610933 5.194078 6.347971 3.971825 6.514592 15 C 5.220544 5.007905 6.208064 3.965816 6.530068 16 C 6.345749 5.561610 6.526560 4.198716 6.409751 17 C 5.998416 5.382339 6.384039 4.187914 6.418915 18 C 6.519237 5.648619 6.542098 4.300610 6.359081 19 H 5.834089 5.521478 6.664365 4.397876 6.870165 20 H 5.147936 5.206072 6.424988 4.389012 6.896239 21 H 7.041491 6.119954 6.959434 4.753382 6.688318 22 H 6.473763 5.824982 6.717566 4.734123 6.702088 23 H 7.317286 6.259244 6.984351 4.911940 6.600657 24 H 2.420315 3.780698 4.225467 4.907478 5.565864 25 H 2.474385 2.901539 2.864727 4.160842 4.096938 26 C 2.710659 3.941302 4.271469 5.086369 5.573037 27 C 2.745091 3.682802 3.668861 5.023977 4.984768 28 H 5.708374 3.878413 3.386635 3.386312 2.147014 29 H 3.022866 2.154484 1.083514 3.386867 2.135625 30 H 2.860000 2.151697 3.386724 1.084818 3.855783 31 H 3.700277 4.711200 4.868113 5.833614 6.065507 32 H 3.024988 4.584822 5.106704 5.641558 6.452530 33 H 3.159954 3.545753 3.155874 4.914146 4.336198 34 H 2.455417 2.731866 3.068575 3.624262 4.115623 35 H 2.471276 3.552303 4.388968 4.165541 5.516879 36 H 4.999745 3.395635 2.141956 3.853850 1.082811 37 H 4.903648 3.395167 3.857209 2.140811 3.387352 38 H 3.700826 4.705938 4.604148 6.057798 5.879325 39 O 5.853181 6.401762 7.750432 5.709328 8.400545 40 H 5.940255 6.668294 7.996605 6.132111 8.735494 41 H 5.146181 5.940299 7.325007 5.429823 8.123376 6 7 8 9 10 6 C 0.000000 7 C 1.386399 0.000000 8 O 5.133556 6.289439 0.000000 9 Si 5.529946 6.843806 1.634733 0.000000 10 H 4.749189 5.811854 0.969935 2.298464 0.000000 11 C 4.952889 5.343019 3.768493 5.339306 3.214906 12 C 5.307595 5.464632 4.981817 6.297715 4.063974 13 C 4.458659 5.840793 2.933186 1.859343 3.265146 14 C 4.230189 5.589099 3.697886 2.850629 4.121482 15 C 4.456208 5.772190 3.814365 2.831847 3.853168 16 C 4.011932 5.275218 4.947703 4.147254 5.225173 17 C 4.244430 5.462933 5.035724 4.137033 5.014642 18 C 4.017296 5.206448 5.506540 4.658233 5.601550 19 H 4.699088 6.002280 3.657536 2.975058 4.251999 20 H 5.058606 6.303940 3.869293 2.947384 3.779284 21 H 4.341897 5.470510 5.705073 4.995644 6.030503 22 H 4.717563 5.787851 5.837803 4.978334 5.700455 23 H 4.349763 5.350981 6.552724 5.741195 6.603888 24 H 6.105210 6.382689 5.055369 6.311115 4.132219 25 H 5.094548 5.069642 5.670043 6.841733 4.726345 26 C 6.220245 6.427721 4.907343 6.510641 4.282997 27 C 6.054741 6.040438 5.687580 7.179927 4.888207 28 H 2.145701 1.082622 7.230989 7.666425 6.809848 29 H 3.857928 3.382162 6.079056 7.249276 5.300162 30 H 2.140195 3.381641 3.058520 3.488847 2.693467 31 H 6.863941 6.966235 5.673830 7.300925 5.159163 32 H 6.884733 7.234381 4.742360 6.330614 4.147939 33 H 5.745868 5.510289 6.218771 7.684407 5.446981 34 H 4.542857 4.750301 4.394801 5.874302 3.917076 35 H 5.338943 5.922652 3.175251 4.781232 2.868139 36 H 3.383752 2.147410 7.500275 8.367293 6.862841 37 H 1.082753 2.149186 5.352966 5.448053 5.126547 38 H 7.078878 7.004989 6.541892 8.032113 5.734937 39 O 6.562498 7.879032 2.609152 1.637778 3.531507 40 H 7.065912 8.325385 2.690232 2.244997 3.651582 41 H 6.468627 7.753319 2.549616 1.478930 2.909059 11 12 13 14 15 11 C 0.000000 12 C 2.697461 0.000000 13 C 5.969924 6.715136 0.000000 14 C 6.331828 7.411185 1.398179 0.000000 15 C 6.543754 6.741508 1.396204 2.398883 0.000000 16 C 7.176460 8.057983 2.423054 1.387543 2.772147 17 C 7.360871 7.440371 2.425517 2.776869 1.389109 18 C 7.650638 8.069812 2.799526 2.405216 2.402005 19 H 6.238094 7.687950 2.151186 1.084188 3.384362 20 H 6.619642 6.495248 2.152362 3.387020 1.085393 21 H 7.689570 8.763045 3.402307 2.145231 3.855022 22 H 7.990759 7.726711 3.403961 3.859521 2.147251 23 H 8.463192 8.781571 3.882534 3.386704 3.384394 24 H 3.330563 1.091345 6.914370 7.775263 6.879260 25 H 3.545746 1.090065 7.002546 7.672145 6.846764 26 C 1.529769 2.453928 7.298643 7.782729 7.771124 27 C 2.449358 1.532548 7.723549 8.269192 7.944079 28 H 6.370528 6.504061 6.498594 6.092233 6.381836 29 H 3.452172 2.757255 7.058080 7.302593 7.081366 30 H 3.956682 4.527338 2.808572 3.080301 3.051973 31 H 2.179810 3.430606 8.110312 8.476026 8.678983 32 H 2.161518 2.751490 7.350276 7.978740 7.823772 33 H 2.742946 2.168151 8.027901 8.421662 8.247742 34 H 1.091580 3.236791 6.250530 6.394730 6.846390 35 H 1.089294 3.598337 5.634379 5.966207 6.400458 36 H 5.453224 5.131542 7.655751 7.553407 7.571198 37 H 5.777802 6.264996 4.094502 3.640481 4.079732 38 H 3.425992 2.182780 8.666267 9.282947 8.835303 39 O 6.164387 7.582411 2.816499 3.205990 4.038797 40 H 5.999119 7.609840 3.669435 4.015914 4.895405 41 H 6.111278 6.575995 2.709704 3.970217 3.078192 16 17 18 19 20 16 C 0.000000 17 C 2.405487 0.000000 18 C 1.390127 1.387719 0.000000 19 H 2.140950 3.861014 3.384913 0.000000 20 H 3.857447 2.138890 3.380373 4.287887 0.000000 21 H 1.082889 3.386660 2.147114 2.463924 4.940301 22 H 3.387684 1.082655 2.146104 4.943664 2.460359 23 H 2.147488 2.145111 1.083011 4.278009 4.273559 24 H 8.507009 7.690400 8.466854 8.082436 6.471864 25 H 8.150335 7.371210 8.008360 8.060696 6.601012 26 C 8.641764 8.627354 9.032791 7.714746 7.696017 27 C 8.962113 8.657468 9.142148 8.377399 7.796620 28 H 5.554562 5.865193 5.428699 6.511869 6.989212 29 H 7.562626 7.342495 7.579926 7.577616 7.193195 30 H 3.543964 3.515574 3.739593 3.551462 3.509030 31 H 9.333267 9.514437 9.819967 8.301634 8.670454 32 H 8.949238 8.807722 9.328990 7.911578 7.632534 33 H 8.989329 8.820822 9.177146 8.520533 8.212222 34 H 7.096693 7.502994 7.618947 6.260513 7.064521 35 H 6.956697 7.330690 7.580152 5.729346 6.515882 36 H 7.379003 7.390411 7.293733 7.892382 7.922444 37 H 3.143171 3.639024 3.140160 4.179360 4.850182 38 H 9.994991 9.574807 10.130233 9.402973 8.599464 39 O 4.560679 5.185295 5.396071 2.830481 4.339021 40 H 5.386172 6.075047 6.278139 3.499400 5.127476 41 H 5.109974 4.454166 5.306104 4.291138 2.684355 21 22 23 24 25 21 H 0.000000 22 H 4.282103 0.000000 23 H 2.473243 2.472479 0.000000 24 H 9.294972 7.924550 9.228762 0.000000 25 H 8.849882 7.533076 8.615316 1.753255 0.000000 26 C 9.192998 9.165602 9.838301 2.886766 3.410337 27 C 9.555296 9.038258 9.853211 2.166774 2.211701 28 H 5.589436 6.127556 5.363887 7.427476 6.047993 29 H 8.013144 7.637401 8.041177 3.817513 2.349844 30 H 4.246941 4.202351 4.534918 5.065414 4.664993 31 H 9.796427 10.098669 10.608408 3.893513 4.291077 32 H 9.576246 9.336393 10.199987 2.761022 3.814440 33 H 9.490590 9.201766 9.804265 3.047986 2.445419 34 H 7.481318 8.153675 8.344460 4.080905 3.857444 35 H 7.451401 8.061391 8.463877 4.039902 4.505614 36 H 7.589303 7.607311 7.440131 6.147882 4.550687 37 H 3.384137 4.175215 3.378261 6.995386 6.083220 38 H 10.615988 9.899300 10.840804 2.410739 2.707135 39 O 5.168212 6.125808 6.442887 7.631354 8.219451 40 H 5.927985 7.011987 7.324799 7.631085 8.347877 41 H 6.064179 5.058300 6.356859 6.356148 7.090669 26 27 28 29 30 26 C 0.000000 27 C 1.527119 0.000000 28 H 7.449458 7.039253 0.000000 29 H 3.813014 2.942148 4.273012 0.000000 30 H 5.308172 5.450277 4.275628 4.290820 0.000000 31 H 1.091095 2.186649 7.932247 4.338321 6.108676 32 H 1.093703 2.154128 8.286093 4.697531 5.686401 33 H 2.147680 1.092785 6.437245 2.274827 5.526874 34 H 2.170057 2.819842 5.710949 3.044147 3.993138 35 H 2.197830 3.415865 6.926947 4.465860 4.067464 36 H 6.102405 5.369909 2.473792 2.453030 4.938569 37 H 7.125775 7.059360 2.480747 4.940659 2.452643 38 H 2.185833 1.091101 7.979858 3.764613 6.470040 39 O 7.361758 8.261106 8.630307 8.431132 4.686050 40 H 7.106614 8.143610 9.119628 8.591100 5.168112 41 H 7.065075 7.611212 8.599459 7.916118 4.403578 31 32 33 34 35 31 H 0.000000 32 H 1.760849 0.000000 33 H 2.468168 3.047895 0.000000 34 H 2.453152 3.060578 2.672989 0.000000 35 H 2.651224 2.451912 3.794469 1.765904 0.000000 36 H 6.482996 7.043676 4.567548 4.754012 6.302505 37 H 7.769669 7.732970 6.794200 5.399764 6.017428 38 H 2.594915 2.477036 1.759499 3.839861 4.295414 39 O 7.992266 7.162405 8.738757 6.622887 5.387202 40 H 7.654196 6.840365 8.661795 6.503586 5.110926 41 H 7.947036 6.710324 8.252040 6.803748 5.635836 36 37 38 39 40 36 H 0.000000 37 H 4.284432 0.000000 38 H 6.153419 8.093654 0.000000 39 O 9.465404 6.361231 9.121310 0.000000 40 H 9.778632 6.962961 8.961585 0.960547 0.000000 41 H 9.187389 6.422447 8.337532 2.588071 3.084009 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3686624 0.1901366 0.1391193 Leave Link 202 at Fri Mar 2 02:55:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6447042513 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027451274 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6419591239 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 392.247 Ang**2 GePol: Cavity volume = 493.820 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147392399 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6272198840 Hartrees. Leave Link 301 at Fri Mar 2 02:55:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40797 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 02:55:55 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 02:55:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000064 0.000083 0.000013 Rot= 1.000000 0.000028 -0.000024 -0.000027 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18681579965 Leave Link 401 at Fri Mar 2 02:56:02 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 5.99D-15 for 2596 2226. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2177. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1377 1375. E= -1403.72392739190 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72392739190 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=5.74D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1403.72395980152 Delta-E= -0.000032409618 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72395980152 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-01 0.110D+01 Coeff: -0.988D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=2.32D-04 DE=-3.24D-05 OVMax= 2.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.08D+00 E= -1403.72396112412 Delta-E= -0.000001322603 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72396112412 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-01 0.505D+00 0.559D+00 Coeff: -0.646D-01 0.505D+00 0.559D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=9.53D-05 DE=-1.32D-06 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.55D-07 CP: 1.00D+00 1.11D+00 7.68D-01 E= -1403.72396144663 Delta-E= -0.000000322514 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72396144663 IErMin= 4 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.834D-01 0.136D+00 0.945D+00 Coeff: 0.236D-02-0.834D-01 0.136D+00 0.945D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=2.68D-05 DE=-3.23D-07 OVMax= 4.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.11D+00 8.88D-01 1.09D+00 E= -1403.72396147361 Delta-E= -0.000000026975 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72396147361 IErMin= 5 ErrMin= 9.22D-07 ErrMax= 9.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.419D-01 0.244D-01 0.283D+00 0.732D+00 Coeff: 0.271D-02-0.419D-01 0.244D-01 0.283D+00 0.732D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=3.30D-06 DE=-2.70D-08 OVMax= 9.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.11D+00 9.04D-01 1.11D+00 9.79D-01 E= -1403.72396147472 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72396147472 IErMin= 6 ErrMin= 6.68D-07 ErrMax= 6.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-03-0.880D-02-0.508D-02 0.122D-01 0.336D+00 0.665D+00 Coeff: 0.924D-03-0.880D-02-0.508D-02 0.122D-01 0.336D+00 0.665D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.14D-06 DE=-1.11D-09 OVMax= 5.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.11D+00 9.07D-01 1.12D+00 1.05D+00 CP: 9.82D-01 E= -1403.72396147503 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72396147503 IErMin= 7 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.332D-02-0.573D-02-0.403D-01 0.154D-01 0.266D+00 Coeff-Com: 0.761D+00 Coeff: -0.827D-04 0.332D-02-0.573D-02-0.403D-01 0.154D-01 0.266D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.83D-07 DE=-3.16D-10 OVMax= 2.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.45D-09 CP: 1.00D+00 1.11D+00 9.07D-01 1.12D+00 1.09D+00 CP: 1.07D+00 9.06D-01 E= -1403.72396147517 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72396147517 IErMin= 8 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.241D-02-0.248D-02-0.215D-01-0.211D-01 0.743D-01 Coeff-Com: 0.362D+00 0.606D+00 Coeff: -0.119D-03 0.241D-02-0.248D-02-0.215D-01-0.211D-01 0.743D-01 Coeff: 0.362D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=1.96D-07 DE=-1.35D-10 OVMax= 4.27D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72396148 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398791044923D+03 PE=-6.846239193454D+03 EE= 2.271096967172D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 03:09:13 2018, MaxMem= 3087007744 cpu: 9414.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 03:09:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54536066D+02 Leave Link 801 at Fri Mar 2 03:09:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 03:09:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 03:09:14 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 03:09:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 03:09:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40797 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Fri Mar 2 03:09:34 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 03:09:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 03:13:23 2018, MaxMem= 3087007744 cpu: 2746.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.37792174D+00-3.33388158D-01 3.02869196D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000306302 -0.000289547 0.000127128 2 6 -0.000045155 -0.000036037 0.000051969 3 6 0.000011428 0.000024985 0.000019657 4 6 -0.000022631 -0.000057016 0.000088847 5 6 0.000071290 0.000067948 0.000030863 6 6 0.000036421 -0.000014370 0.000103729 7 6 0.000095089 0.000046428 0.000074409 8 8 -0.000120738 -0.000110045 -0.000136523 9 14 -0.000087180 0.000053001 -0.000173577 10 1 0.000045087 -0.000002603 0.000000459 11 6 0.000081494 -0.000154656 0.000125704 12 6 -0.000163131 0.000114680 -0.000010238 13 6 0.000028609 0.000009595 -0.000051585 14 6 0.000075131 -0.000023276 -0.000050743 15 6 0.000043647 -0.000006087 -0.000043130 16 6 0.000128860 -0.000050077 -0.000035007 17 6 0.000099341 -0.000031557 -0.000030576 18 6 0.000137924 -0.000060692 -0.000024570 19 1 0.000002534 -0.000001122 -0.000003727 20 1 0.000001910 0.000002663 -0.000005919 21 1 0.000007370 -0.000000824 -0.000003410 22 1 0.000004425 -0.000002174 -0.000002100 23 1 0.000007287 -0.000004356 -0.000005662 24 1 -0.000014905 0.000015266 -0.000009069 25 1 -0.000005049 0.000005991 -0.000003872 26 6 0.000019468 0.000015097 0.000064586 27 6 -0.000045853 0.000188949 -0.000033923 28 1 0.000006347 0.000003243 0.000003942 29 1 -0.000000766 0.000001457 -0.000000038 30 1 -0.000005034 -0.000003730 0.000001308 31 1 0.000021316 -0.000023511 0.000000471 32 1 -0.000023115 0.000013887 -0.000028554 33 1 0.000038392 -0.000025357 0.000052417 34 1 0.000001698 0.000018051 -0.000023205 35 1 0.000028468 -0.000003642 0.000021450 36 1 0.000004475 0.000004290 0.000000600 37 1 0.000001741 -0.000000911 0.000004931 38 1 0.000045037 0.000036117 -0.000037696 39 8 -0.000218936 -0.000161951 -0.000492980 40 1 0.000008434 0.000416979 0.000443039 41 1 0.000005574 0.000024917 -0.000009406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492980 RMS 0.000100621 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 03:13:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 300 Point Number: 144 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.878082 -0.200723 -1.191638 2 6 1.881182 -0.383135 0.631737 3 6 3.001817 -0.749378 1.378442 4 6 0.676204 -0.164809 1.297921 5 6 2.917199 -0.896100 2.754592 6 6 0.586732 -0.321280 2.675360 7 6 1.707624 -0.684865 3.405778 8 8 -1.293846 -0.197412 -2.099730 9 14 -2.624088 0.671847 -1.716067 10 1 -0.398976 0.144149 -1.947036 11 6 2.013552 -1.973435 -1.770500 12 6 3.652556 0.164366 -1.629919 13 6 -2.774410 1.065608 0.094876 14 6 -3.273890 0.130188 1.006146 15 6 -2.346027 2.301534 0.583099 16 6 -3.343071 0.422550 2.360773 17 6 -2.405682 2.597361 1.939031 18 6 -2.906462 1.656835 2.828071 19 1 -3.621961 -0.832407 0.648767 20 1 -1.963276 3.049313 -0.104218 21 1 -3.738631 -0.309549 3.053746 22 1 -2.067833 3.560463 2.300186 23 1 -2.960745 1.886032 3.885159 24 1 3.637922 0.845666 -2.482358 25 1 4.158158 0.683951 -0.815892 26 6 3.229468 -2.003887 -2.698300 27 6 4.310772 -1.162341 -2.024004 28 1 1.643327 -0.800913 4.480240 29 1 3.951392 -0.922801 0.886272 30 1 -0.205159 0.132022 0.739421 31 1 3.561107 -3.025889 -2.888080 32 1 2.971123 -1.559206 -3.663548 33 1 4.666117 -1.686930 -1.133657 34 1 2.172226 -2.621755 -0.906758 35 1 1.093427 -2.284588 -2.263566 36 1 3.796213 -1.176807 3.321175 37 1 -0.360347 -0.148798 3.170988 38 1 5.172767 -1.003461 -2.673791 39 8 -3.901871 -0.273147 -2.111759 40 1 -3.786318 -0.881055 -2.846433 41 1 -2.621757 1.948678 -2.462346 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11570 NET REACTION COORDINATE UP TO THIS POINT = 16.72709 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. Point Number145 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 03:13:24 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.875274 -0.203593 -1.190386 2 6 0 1.880189 -0.384150 0.633121 3 6 0 3.001943 -0.748808 1.378976 4 6 0 0.675693 -0.166237 1.300281 5 6 0 2.918874 -0.894466 2.755324 6 6 0 0.587797 -0.321644 2.677966 7 6 0 1.709752 -0.683695 3.407536 8 8 0 -1.296701 -0.199167 -2.102252 9 14 0 -2.624938 0.672933 -1.717558 10 1 0 -0.400823 0.139508 -1.947777 11 6 0 2.015880 -1.976405 -1.767778 12 6 0 3.648405 0.166763 -1.630246 13 6 0 -2.773571 1.065810 0.093682 14 6 0 -3.271989 0.129764 1.004914 15 6 0 -2.344833 2.301490 0.582156 16 6 0 -3.339864 0.421334 2.359776 17 6 0 -2.403209 2.596544 1.938323 18 6 0 -2.903003 1.655445 2.827319 19 1 0 -3.620314 -0.832669 0.647325 20 1 0 -1.962864 3.049675 -0.105163 21 1 0 -3.734709 -0.311161 3.052723 22 1 0 -2.065201 3.559510 2.299690 23 1 0 -2.956410 1.884095 3.884557 24 1 0 3.631070 0.848066 -2.482677 25 1 0 4.153204 0.687773 -0.816633 26 6 0 3.230695 -2.003561 -2.697105 27 6 0 4.310413 -1.158035 -2.024868 28 1 0 1.646588 -0.798989 4.482143 29 1 0 3.951127 -0.921884 0.885908 30 1 0 -0.206450 0.129424 0.742336 31 1 0 3.565419 -3.024684 -2.886732 32 1 0 2.969387 -1.560229 -3.662316 33 1 0 4.669417 -1.681219 -1.134871 34 1 0 2.177482 -2.623424 -0.903780 35 1 0 1.096290 -2.290824 -2.259552 36 1 0 3.798654 -1.174046 3.321259 37 1 0 -0.358929 -0.149565 3.174397 38 1 0 5.170856 -0.996217 -2.676322 39 8 0 -3.905007 -0.269036 -2.114219 40 1 0 -3.785739 -0.878048 -2.846133 41 1 0 -2.620139 1.950484 -2.462814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832431 0.000000 3 C 2.858018 1.395568 0.000000 4 C 2.764745 1.394059 2.399380 0.000000 5 C 4.139449 2.417237 1.386525 2.771160 0.000000 6 C 4.078687 2.419830 2.774518 1.389206 2.401672 7 C 4.625882 2.795739 2.406046 2.403656 1.389885 8 O 3.300446 4.196321 5.558723 3.933021 6.469201 9 Si 4.614989 5.190307 6.578120 4.550355 7.293646 10 H 2.423216 3.484002 4.840993 3.435441 5.848816 11 C 1.869763 2.884095 3.518718 3.806021 4.737557 12 C 1.864036 2.924538 3.211167 4.187588 4.570738 13 C 4.987181 4.904167 6.188811 3.856325 6.582624 14 C 5.605781 5.191076 6.346183 3.969767 6.514581 15 C 5.217916 5.006603 6.207033 3.965975 6.530192 16 C 6.339705 5.556896 6.523015 4.194338 6.407775 17 C 5.994582 5.379181 6.381217 4.185654 6.417103 18 C 6.513824 5.643880 6.538083 4.296212 6.356215 19 H 5.828757 5.518778 6.663081 4.396153 6.870841 20 H 5.147112 5.206272 6.424987 4.390825 6.897100 21 H 7.034732 6.114481 6.955246 4.748021 6.685720 22 H 6.470620 5.822028 6.714557 4.732073 6.699739 23 H 7.311543 6.253756 6.979405 4.906579 6.596554 24 H 2.420500 3.780494 4.225893 4.906510 5.565994 25 H 2.474508 2.901276 2.865286 4.159777 4.097063 26 C 2.710582 3.941670 4.270968 5.087523 5.572819 27 C 2.745400 3.683719 3.669565 5.025084 4.985587 28 H 5.708273 3.878355 3.386614 3.386334 2.147028 29 H 3.022599 2.154494 1.083522 3.386912 2.135653 30 H 2.860051 2.151685 3.386797 1.084848 3.855920 31 H 3.700370 4.711877 4.867584 5.835436 6.065364 32 H 3.024563 4.584789 5.106279 5.641952 6.452278 33 H 3.161281 3.547954 3.157417 4.916804 4.337856 34 H 2.455414 2.732178 3.066740 3.626435 4.114365 35 H 2.471127 3.552106 4.387279 4.166916 5.515488 36 H 4.999612 3.395664 2.141971 3.853949 1.082803 37 H 4.903664 3.395109 3.857213 2.140801 3.387402 38 H 3.700961 4.706966 4.605522 6.058773 5.880863 39 O 5.854007 6.405436 7.754905 5.714210 8.406483 40 H 5.936620 6.667224 7.996304 6.132194 8.736614 41 H 5.144692 5.940394 7.324844 5.431750 8.124245 6 7 8 9 10 6 C 0.000000 7 C 1.386412 0.000000 8 O 5.139730 6.295339 0.000000 9 Si 5.534572 6.848107 1.634859 0.000000 10 H 4.752634 5.814772 0.970134 2.298746 0.000000 11 C 4.954019 5.343098 3.774075 5.344035 3.217133 12 C 5.307217 5.464513 4.981040 6.294336 4.061750 13 C 4.461204 5.843165 2.933162 1.859311 3.264280 14 C 4.230936 5.590354 3.696544 2.850537 4.118504 15 C 4.457978 5.773540 3.815483 2.831844 3.854076 16 C 4.009960 5.274231 4.946639 4.147177 5.222299 17 C 4.243703 5.462143 5.036528 4.137017 5.014813 18 C 4.014582 5.204396 5.506402 4.658171 5.600046 19 H 4.700303 6.004213 3.655227 2.974943 4.247919 20 H 5.061370 6.305967 3.871319 2.947382 3.782098 21 H 4.338733 5.468714 5.703525 4.995560 6.026849 22 H 4.716444 5.786396 5.839121 4.978344 5.701539 23 H 4.345405 5.347351 6.552595 5.741122 6.602328 24 H 6.104258 6.382191 5.052162 6.305055 4.128478 25 H 5.093454 5.069022 5.669298 6.837770 4.724325 26 C 6.221346 6.428216 4.909888 6.512417 4.282775 27 C 6.055912 6.041477 5.689037 7.179553 4.887259 28 H 2.145682 1.082618 7.237196 7.671297 6.812969 29 H 3.857946 3.382174 6.082032 7.250249 5.300546 30 H 2.140317 3.381758 3.064033 3.492215 2.697145 31 H 6.865750 6.967176 5.677954 7.304784 5.159925 32 H 6.885147 7.234487 4.741919 6.329737 4.145728 33 H 5.748547 5.512543 6.223091 7.686948 5.448229 34 H 4.544689 4.750660 4.402648 5.881450 3.920636 35 H 5.339974 5.922423 3.182166 4.788022 2.871422 36 H 3.383788 2.147417 7.505166 8.370398 6.864677 37 H 1.082749 2.149207 5.359562 5.453671 5.130496 38 H 7.080105 7.006443 6.541722 8.029925 5.732735 39 O 6.569101 7.885889 2.609270 1.638054 3.531844 40 H 7.067749 8.327459 2.685060 2.242026 3.646933 41 H 6.471556 7.755506 2.549999 1.479042 2.910371 11 12 13 14 15 11 C 0.000000 12 C 2.697633 0.000000 13 C 5.971511 6.709842 0.000000 14 C 6.331297 7.405219 1.398193 0.000000 15 C 6.545105 6.735776 1.396183 2.398902 0.000000 16 C 7.174249 8.051148 2.423060 1.387542 2.772184 17 C 7.360394 7.433744 2.425493 2.776875 1.389120 18 C 7.648573 8.062692 2.799499 2.405206 2.402017 19 H 6.237591 7.682478 2.151213 1.084195 3.384383 20 H 6.622399 6.490253 2.152326 3.387028 1.085398 21 H 7.686322 8.756082 3.402317 2.145239 3.855049 22 H 7.990361 7.720130 3.403938 3.859526 2.147262 23 H 8.460262 8.774158 3.882493 3.386682 3.384391 24 H 3.331299 1.091381 6.906842 7.767333 6.871467 25 H 3.545514 1.090064 6.996556 7.665696 6.839970 26 C 1.529758 2.454176 7.297995 7.780804 7.770041 27 C 2.449634 1.532668 7.721176 8.266245 7.940855 28 H 6.370573 6.503941 6.501836 6.094761 6.383911 29 H 3.449528 2.758228 7.056919 7.300241 7.079655 30 H 3.959033 4.526637 2.808501 3.076764 3.052246 31 H 2.179912 3.430886 8.111584 8.476178 8.679424 32 H 2.161400 2.751886 7.347460 7.974577 7.821084 33 H 2.743896 2.168617 8.028298 8.421654 8.246809 34 H 1.091440 3.236744 6.254463 6.396866 6.849389 35 H 1.089196 3.598479 5.637422 5.966393 6.403591 36 H 5.451639 5.132031 7.656915 7.553765 7.571293 37 H 5.779460 6.264454 4.098589 3.642884 4.083038 38 H 3.426381 2.182809 8.662493 9.279060 8.830523 39 O 6.171875 7.581437 2.817231 3.207607 4.038834 40 H 6.002335 7.605031 3.666822 4.013750 4.892733 41 H 6.115244 6.570348 2.709587 3.970524 3.077473 16 17 18 19 20 16 C 0.000000 17 C 2.405512 0.000000 18 C 1.390135 1.387723 0.000000 19 H 2.140950 3.861027 3.384911 0.000000 20 H 3.857491 2.138941 3.380413 4.287887 0.000000 21 H 1.082879 3.386670 2.147111 2.463940 4.940334 22 H 3.387702 1.082653 2.146105 4.943675 2.460431 23 H 2.147478 2.145098 1.082998 4.277996 4.273591 24 H 8.498551 7.682119 8.458252 8.074921 6.464654 25 H 8.142889 7.363406 8.000302 8.054968 6.594775 26 C 8.638542 8.624908 9.029387 7.713140 7.695870 27 C 8.958027 8.653119 9.137437 8.375137 7.793849 28 H 5.555028 5.865282 5.427842 6.515154 6.991691 29 H 7.558774 7.339244 7.575671 7.575725 7.192412 30 H 3.538306 3.513235 3.734607 3.548115 3.511568 31 H 9.331871 9.513353 9.818069 8.302364 8.671613 32 H 8.944207 8.804017 9.324210 7.907371 7.630966 33 H 8.987873 8.818493 9.174629 8.521497 8.211504 34 H 7.096652 7.503890 7.618475 6.263160 7.068544 35 H 6.955103 7.331782 7.579159 5.729093 6.520793 36 H 7.377543 7.388707 7.291242 7.893514 7.923086 37 H 3.142532 3.639791 3.138604 4.182029 4.854200 38 H 9.990200 9.569187 10.124651 9.399896 8.594769 39 O 4.562086 5.185561 5.396891 2.832818 4.338440 40 H 5.384115 6.072496 6.275817 3.497667 5.124724 41 H 5.110155 4.453589 5.305899 4.291766 2.683048 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473226 2.472463 0.000000 24 H 9.286504 7.916468 9.220083 0.000000 25 H 8.842452 7.525085 8.606915 1.753289 0.000000 26 C 9.189211 9.163091 9.834247 2.887569 3.410349 27 C 9.551079 9.033575 9.847973 2.166918 2.211685 28 H 5.589238 6.126745 5.361310 7.426956 6.047364 29 H 8.008754 7.633995 8.036136 3.818707 2.351696 30 H 4.240356 4.200690 4.529316 5.063962 4.663552 31 H 9.794499 10.097250 10.605693 3.894324 4.291053 32 H 9.570623 9.332969 10.194790 2.762110 3.814820 33 H 9.489064 9.198724 9.800987 3.048282 2.445377 34 H 7.480273 8.154217 8.342827 4.081308 3.856825 35 H 7.448348 8.062762 8.461939 4.040732 4.505416 36 H 7.587374 7.604930 7.436426 6.148390 4.551288 37 H 3.381835 4.175370 3.374464 6.994129 6.081842 38 H 10.611331 9.893223 10.834841 2.410356 2.707375 39 O 5.169919 6.125785 6.443689 7.627328 8.217906 40 H 5.926253 7.009398 7.322528 7.623688 8.342510 41 H 6.064524 5.057505 6.356619 6.347703 7.083963 26 27 28 29 30 26 C 0.000000 27 C 1.527288 0.000000 28 H 7.449966 7.040317 0.000000 29 H 3.811434 2.942357 4.273044 0.000000 30 H 5.309741 5.451332 4.275729 4.290840 0.000000 31 H 1.091187 2.186825 7.933218 4.336283 6.111099 32 H 1.093827 2.154379 8.286224 4.696556 5.686988 33 H 2.148116 1.093023 6.439462 2.275099 5.529594 34 H 2.170138 2.820212 5.711268 3.040401 3.996374 35 H 2.197648 3.415973 6.926677 4.462960 4.070143 36 H 6.101752 5.370589 2.473804 2.453114 4.938699 37 H 7.127218 7.060603 2.480736 4.940672 2.452755 38 H 2.186184 1.091302 7.981415 3.765999 6.470680 39 O 7.366585 8.263863 8.637885 8.434798 4.690203 40 H 7.107695 8.142514 9.122503 8.590061 5.167535 41 H 7.065524 7.608366 8.602150 7.914921 4.406261 31 32 33 34 35 31 H 0.000000 32 H 1.761083 0.000000 33 H 2.468345 3.048397 0.000000 34 H 2.453462 3.060558 2.674115 0.000000 35 H 2.651132 2.451531 3.795229 1.765706 0.000000 36 H 6.482161 7.043234 4.568648 4.751826 6.300430 37 H 7.772008 7.733583 6.797059 5.402305 6.019175 38 H 2.595453 2.477248 1.759756 3.840572 4.295554 39 O 7.999853 7.163873 8.744949 6.633625 5.396455 40 H 7.658278 6.838366 8.663900 6.509922 5.116075 41 H 7.949411 6.708704 8.251686 6.809434 5.642859 36 37 38 39 40 36 H 0.000000 37 H 4.284464 0.000000 38 H 6.155123 8.094829 0.000000 39 O 9.471529 6.368548 9.122282 0.000000 40 H 9.779947 6.965666 8.958983 0.959594 0.000000 41 H 9.187987 6.426618 8.332360 2.588179 3.083205 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3683735 0.1902382 0.1391278 Leave Link 202 at Fri Mar 2 03:13:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6113619173 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027453161 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6086166012 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.70% GePol: Cavity surface area = 392.245 Ang**2 GePol: Cavity volume = 493.839 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147433082 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.5938732930 Hartrees. Leave Link 301 at Fri Mar 2 03:13:25 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 03:13:27 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 03:13:28 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000125 0.000067 0.000037 Rot= 1.000000 0.000033 -0.000024 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18676960569 Leave Link 401 at Fri Mar 2 03:13:35 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2149 1536. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-14 for 1215 1152. E= -1403.72395506626 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72395506626 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.39D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.72398191001 Delta-E= -0.000026843751 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72398191001 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-01 0.109D+01 Coeff: -0.908D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.06D-04 DE=-2.68D-05 OVMax= 2.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.09D+00 E= -1403.72398298216 Delta-E= -0.000001072150 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72398298216 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.500D+00 0.562D+00 Coeff: -0.622D-01 0.500D+00 0.562D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.24D-05 DE=-1.07D-06 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.11D+00 7.44D-01 E= -1403.72398329686 Delta-E= -0.000000314696 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72398329686 IErMin= 4 ErrMin= 5.15D-06 ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02-0.544D-01 0.169D+00 0.887D+00 Coeff: -0.166D-02-0.544D-01 0.169D+00 0.887D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=1.90D-05 DE=-3.15D-07 OVMax= 4.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.11D+00 8.73D-01 1.02D+00 E= -1403.72398332383 Delta-E= -0.000000026975 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72398332383 IErMin= 5 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.523D-01 0.460D-01 0.396D+00 0.608D+00 Coeff: 0.259D-02-0.523D-01 0.460D-01 0.396D+00 0.608D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.47D-08 MaxDP=4.33D-06 DE=-2.70D-08 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.21D-08 CP: 1.00D+00 1.11D+00 8.85D-01 1.07D+00 8.81D-01 E= -1403.72398332683 Delta-E= -0.000000002999 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72398332683 IErMin= 6 ErrMin= 6.10D-07 ErrMax= 6.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.139D-01-0.107D-02 0.478D-01 0.232D+00 0.734D+00 Coeff: 0.120D-02-0.139D-01-0.107D-02 0.478D-01 0.232D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=2.51D-06 DE=-3.00D-09 OVMax= 6.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.11D+00 8.91D-01 1.08D+00 9.36D-01 CP: 1.03D+00 E= -1403.72398332707 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72398332707 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03 0.137D-02-0.543D-02-0.309D-01 0.448D-02 0.265D+00 Coeff-Com: 0.765D+00 Coeff: 0.115D-03 0.137D-02-0.543D-02-0.309D-01 0.448D-02 0.265D+00 Coeff: 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.01D-06 DE=-2.35D-10 OVMax= 2.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.11D+00 8.92D-01 1.09D+00 9.70D-01 CP: 1.13D+00 9.24D-01 E= -1403.72398332707 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72398332707 IErMin= 8 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-04 0.257D-02-0.277D-02-0.233D-01-0.286D-01 0.459D-01 Coeff-Com: 0.387D+00 0.619D+00 Coeff: -0.978D-04 0.257D-02-0.277D-02-0.233D-01-0.286D-01 0.459D-01 Coeff: 0.387D+00 0.619D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=2.94D-07 DE=-7.28D-12 OVMax= 5.86D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72398333 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0035 KE= 1.398790744404D+03 PE=-6.846166681294D+03 EE= 2.271058080270D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 03:26:45 2018, MaxMem= 3087007744 cpu: 9424.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 03:26:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53646647D+02 Leave Link 801 at Fri Mar 2 03:26:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 03:26:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 03:26:46 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 03:26:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 03:26:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87883. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 03:27:06 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 03:27:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 03:30:54 2018, MaxMem= 3087007744 cpu: 2734.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38584573D+00-3.33434211D-01 3.08524041D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000258440 -0.000292318 0.000115368 2 6 -0.000037295 -0.000038364 0.000054023 3 6 -0.000002494 0.000024424 0.000016948 4 6 -0.000018705 -0.000055666 0.000095492 5 6 0.000056695 0.000067387 0.000021761 6 6 0.000046444 -0.000014113 0.000101345 7 6 0.000077425 0.000047428 0.000061163 8 8 -0.000099463 -0.000045339 -0.000106092 9 14 -0.000061393 0.000105063 -0.000129575 10 1 -0.000101534 -0.000035509 -0.000011852 11 6 0.000125137 -0.000061113 0.000089927 12 6 -0.000168714 0.000066818 -0.000019470 13 6 0.000032114 0.000002672 -0.000047381 14 6 0.000071847 -0.000011703 -0.000046623 15 6 0.000045492 -0.000000752 -0.000034391 16 6 0.000126733 -0.000045238 -0.000049081 17 6 0.000093723 -0.000034222 -0.000031953 18 6 0.000134724 -0.000052183 -0.000037224 19 1 0.000004861 0.000000267 -0.000001667 20 1 -0.000000025 -0.000000425 0.000001126 21 1 0.000008676 -0.000007619 0.000000533 22 1 0.000006630 -0.000002538 -0.000000665 23 1 0.000011512 -0.000004344 0.000004175 24 1 -0.000014498 -0.000008063 0.000007708 25 1 -0.000016525 0.000009791 0.000001353 26 6 0.000078781 0.000030059 0.000021045 27 6 0.000009856 0.000159295 -0.000029572 28 1 0.000008790 0.000005262 0.000006782 29 1 -0.000000938 0.000003363 -0.000000993 30 1 -0.000000847 -0.000006471 0.000009699 31 1 -0.000004168 0.000035741 0.000005410 32 1 0.000015555 -0.000018051 0.000032848 33 1 -0.000030369 0.000053958 -0.000060926 34 1 0.000029168 -0.000029778 0.000048018 35 1 -0.000023629 -0.000028538 -0.000007137 36 1 0.000010658 0.000006901 0.000002657 37 1 0.000006352 -0.000002317 0.000008459 38 1 -0.000063082 -0.000008781 0.000034332 39 8 -0.000080191 0.000529831 0.000243961 40 1 -0.000020637 -0.000328166 -0.000377207 41 1 0.000001776 -0.000016648 0.000007678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529831 RMS 0.000093134 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 03:30:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 300 Point Number: 145 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.875274 -0.203593 -1.190386 2 6 1.880189 -0.384150 0.633121 3 6 3.001943 -0.748808 1.378976 4 6 0.675693 -0.166237 1.300281 5 6 2.918874 -0.894466 2.755324 6 6 0.587797 -0.321644 2.677966 7 6 1.709752 -0.683695 3.407536 8 8 -1.296701 -0.199167 -2.102252 9 14 -2.624938 0.672933 -1.717558 10 1 -0.400823 0.139508 -1.947777 11 6 2.015880 -1.976405 -1.767778 12 6 3.648405 0.166763 -1.630246 13 6 -2.773571 1.065810 0.093682 14 6 -3.271989 0.129764 1.004914 15 6 -2.344833 2.301490 0.582156 16 6 -3.339864 0.421334 2.359776 17 6 -2.403209 2.596544 1.938323 18 6 -2.903003 1.655445 2.827319 19 1 -3.620314 -0.832669 0.647325 20 1 -1.962864 3.049675 -0.105163 21 1 -3.734709 -0.311161 3.052723 22 1 -2.065201 3.559510 2.299690 23 1 -2.956410 1.884095 3.884557 24 1 3.631070 0.848066 -2.482677 25 1 4.153204 0.687773 -0.816633 26 6 3.230695 -2.003561 -2.697105 27 6 4.310413 -1.158035 -2.024868 28 1 1.646588 -0.798989 4.482143 29 1 3.951127 -0.921884 0.885908 30 1 -0.206450 0.129424 0.742336 31 1 3.565419 -3.024684 -2.886732 32 1 2.969387 -1.560229 -3.662316 33 1 4.669417 -1.681219 -1.134871 34 1 2.177482 -2.623424 -0.903780 35 1 1.096290 -2.290824 -2.259552 36 1 3.798654 -1.174046 3.321259 37 1 -0.358929 -0.149565 3.174397 38 1 5.170856 -0.996217 -2.676322 39 8 -3.905007 -0.269036 -2.114219 40 1 -3.785739 -0.878048 -2.846133 41 1 -2.620139 1.950484 -2.462814 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11537 NET REACTION COORDINATE UP TO THIS POINT = 16.84246 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. Point Number146 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 03:30:55 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.872426 -0.206460 -1.189199 2 6 0 1.879071 -0.385192 0.634475 3 6 0 3.001940 -0.748226 1.379450 4 6 0 0.675103 -0.167733 1.302717 5 6 0 2.920495 -0.892789 2.755992 6 6 0 0.588850 -0.322060 2.680640 7 6 0 1.711870 -0.682530 3.409306 8 8 0 -1.299331 -0.200712 -2.104617 9 14 0 -2.625564 0.673880 -1.719248 10 1 0 -0.403078 0.135739 -1.948439 11 6 0 2.018451 -1.979313 -1.764935 12 6 0 3.644080 0.169004 -1.630527 13 6 0 -2.772734 1.066006 0.092302 14 6 0 -3.270091 0.129378 1.003516 15 6 0 -2.343642 2.301430 0.581086 16 6 0 -3.336586 0.420110 2.358610 17 6 0 -2.400699 2.595696 1.937490 18 6 0 -2.899439 1.654022 2.826448 19 1 0 -3.618571 -0.832933 0.645753 20 1 0 -1.962406 3.050043 -0.106159 21 1 0 -3.730494 -0.312919 3.051549 22 1 0 -2.062383 3.558470 2.299088 23 1 0 -2.951678 1.881989 3.883912 24 1 0 3.624138 0.850118 -2.483001 25 1 0 4.147857 0.691596 -0.817288 26 6 0 3.231877 -2.002795 -2.696190 27 6 0 4.309606 -1.153837 -2.025457 28 1 0 1.649983 -0.796928 4.484092 29 1 0 3.950761 -0.920815 0.885493 30 1 0 -0.207883 0.126715 0.745451 31 1 0 3.569468 -3.022839 -2.886076 32 1 0 2.967950 -1.560475 -3.661035 33 1 0 4.670769 -1.675506 -1.135763 34 1 0 2.184446 -2.624824 -0.900342 35 1 0 1.099051 -2.298090 -2.254638 36 1 0 3.801177 -1.171002 3.321240 37 1 0 -0.357461 -0.150389 3.177975 38 1 0 5.168793 -0.989997 -2.677667 39 8 0 -3.907663 -0.265026 -2.115677 40 1 0 -3.793506 -0.873613 -2.849813 41 1 0 -2.618569 1.951814 -2.463706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832423 0.000000 3 C 2.857843 1.395570 0.000000 4 C 2.764910 1.394050 2.399381 0.000000 5 C 4.139327 2.417241 1.386506 2.771191 0.000000 6 C 4.078796 2.419803 2.774475 1.389218 2.401662 7 C 4.625870 2.795721 2.406016 2.403668 1.389894 8 O 3.301222 4.199869 5.562322 3.938199 6.473904 9 Si 4.613878 5.191665 6.579750 4.553569 7.296643 10 H 2.423110 3.485831 4.842560 3.438690 5.851126 11 C 1.869707 2.884063 3.517099 3.807480 4.736349 12 C 1.864002 2.924487 3.211482 4.187140 4.570834 13 C 4.983866 4.902980 6.188299 3.856786 6.583691 14 C 5.600559 5.187952 6.344280 3.967664 6.514550 15 C 5.215232 5.005207 6.205887 3.966149 6.530268 16 C 6.333509 5.551957 6.519254 4.189763 6.405676 17 C 5.990648 5.375870 6.378223 4.183304 6.415184 18 C 6.508265 5.638909 6.533825 4.291608 6.353177 19 H 5.823278 5.515856 6.661580 4.394284 6.871396 20 H 5.146234 5.206374 6.424844 4.392661 6.897867 21 H 7.027658 6.108575 6.950617 4.742233 6.682759 22 H 6.467268 5.818802 6.711239 4.729817 6.697130 23 H 7.305481 6.247807 6.973947 4.900762 6.591966 24 H 2.420491 3.780199 4.226152 4.905557 5.565958 25 H 2.474350 2.900772 2.865636 4.158472 4.096953 26 C 2.710341 3.942088 4.270557 5.088792 5.572733 27 C 2.745305 3.684231 3.669864 5.025809 4.985983 28 H 5.708271 3.878345 3.386586 3.386358 2.147027 29 H 3.022272 2.154485 1.083533 3.386908 2.135650 30 H 2.860342 2.151683 3.386804 1.084855 3.855959 31 H 3.700180 4.712632 4.867305 5.837376 6.065575 32 H 3.023823 4.584578 5.105623 5.642315 6.451843 33 H 3.160961 3.548553 3.157710 4.917815 4.338416 34 H 2.455459 2.732191 3.063880 3.628896 4.112236 35 H 2.471474 3.551701 4.385163 4.168084 5.513523 36 H 4.999448 3.395688 2.141978 3.854001 1.082824 37 H 4.903850 3.395085 3.857159 2.140813 3.387363 38 H 3.700744 4.707265 4.605856 6.059111 5.881236 39 O 5.854162 6.408125 7.758351 5.718097 8.411361 40 H 5.941844 6.675098 8.005027 6.140866 8.746612 41 H 5.143108 5.940462 7.324629 5.433848 8.125161 6 7 8 9 10 6 C 0.000000 7 C 1.386386 0.000000 8 O 5.145740 6.301019 0.000000 9 Si 5.539257 6.852390 1.634722 0.000000 10 H 4.756246 5.817904 0.969980 2.298167 0.000000 11 C 4.955137 5.343072 3.779747 5.348682 3.220392 12 C 5.306763 5.464290 4.979836 6.290566 4.059761 13 C 4.463908 5.845646 2.932907 1.859337 3.262712 14 C 4.231781 5.591687 3.695043 2.850498 4.115075 15 C 4.459859 5.774949 3.816321 2.831948 3.854154 16 C 4.007938 5.273205 4.945324 4.147153 5.218909 17 C 4.242992 5.461340 5.037018 4.137109 5.014213 18 C 4.011773 5.202247 5.505978 4.658222 5.597906 19 H 4.701505 6.006118 3.652823 2.974857 4.243531 20 H 5.064212 6.308004 3.873102 2.947539 3.784002 21 H 4.335250 5.466620 5.701683 4.995512 6.022697 22 H 4.715202 5.784778 5.840062 4.978459 5.701742 23 H 4.340627 5.343285 6.552128 5.741192 6.600082 24 H 6.103291 6.381619 5.048561 6.298663 4.124871 25 H 5.092104 5.068171 5.667917 6.833233 4.722233 26 C 6.222601 6.428889 4.912159 6.513726 4.283148 27 C 6.056668 6.042104 5.689894 7.178503 4.886545 28 H 2.145679 1.082627 7.243274 7.676262 6.816332 29 H 3.857915 3.382166 6.084635 7.250916 5.301263 30 H 2.140360 3.381783 3.069423 3.495613 2.700967 31 H 6.867795 6.968468 5.681573 7.307916 5.161094 32 H 6.885537 7.234518 4.741422 6.328530 4.144147 33 H 5.749678 5.513505 6.225415 7.687428 5.448391 34 H 4.546655 4.750674 4.411724 5.889674 3.926130 35 H 5.340596 5.921642 3.189629 4.794998 2.876399 36 H 3.383802 2.147455 7.509765 8.373357 6.866793 37 H 1.082737 2.149145 5.366138 5.459533 5.134596 38 H 7.080499 7.006861 6.541253 8.027395 5.731038 39 O 6.574690 7.891699 2.609148 1.637827 3.531388 40 H 7.077793 8.338000 2.688683 2.244326 3.650516 41 H 6.474746 7.757883 2.550040 1.478980 2.910676 11 12 13 14 15 11 C 0.000000 12 C 2.697407 0.000000 13 C 5.973170 6.704346 0.000000 14 C 6.330844 7.399022 1.398194 0.000000 15 C 6.546483 6.729881 1.396174 2.398868 0.000000 16 C 7.171979 8.044002 2.423069 1.387526 2.772165 17 C 7.359861 7.426907 2.425507 2.776847 1.389130 18 C 7.646409 8.055281 2.799531 2.405203 2.402020 19 H 6.237117 7.676681 2.151213 1.084193 3.384355 20 H 6.625194 6.485120 2.152306 3.386990 1.085388 21 H 7.682822 8.748625 3.402335 2.145236 3.855045 22 H 7.989777 7.713240 3.403951 3.859499 2.147274 23 H 8.457028 8.766264 3.882546 3.386697 3.384421 24 H 3.331596 1.091342 6.899186 7.759231 6.863624 25 H 3.544878 1.090069 6.990144 7.658810 6.832757 26 C 1.529767 2.454030 7.297162 7.778790 7.768739 27 C 2.449219 1.532580 7.718299 8.262755 7.937169 28 H 6.370569 6.503693 6.505288 6.097506 6.386104 29 H 3.446594 2.759006 7.055636 7.297777 7.077785 30 H 3.961560 4.526000 2.808439 3.073064 3.052518 31 H 2.179806 3.430718 8.112515 8.476140 8.679511 32 H 2.161520 2.751583 7.344481 7.970370 7.818114 33 H 2.742799 2.168201 8.026815 8.419702 8.244122 34 H 1.091678 3.235611 6.259489 6.400178 6.853189 35 H 1.089368 3.599061 5.640566 5.966369 6.406953 36 H 5.449831 5.132279 7.658104 7.554182 7.571330 37 H 5.781201 6.263868 4.102991 3.645539 4.086584 38 H 3.425855 2.182781 8.658391 9.274636 8.825511 39 O 6.179048 7.579748 2.816892 3.208024 4.037993 40 H 6.014846 7.608639 3.668805 4.015980 4.894289 41 H 6.119151 6.564555 2.709538 3.970816 3.077104 16 17 18 19 20 16 C 0.000000 17 C 2.405495 0.000000 18 C 1.390147 1.387710 0.000000 19 H 2.140914 3.860997 3.384896 0.000000 20 H 3.857461 2.138933 3.380398 4.287861 0.000000 21 H 1.082893 3.386669 2.147133 2.463898 4.940320 22 H 3.387689 1.082656 2.146088 4.943648 2.460428 23 H 2.147509 2.145114 1.083019 4.277993 4.273602 24 H 8.489864 7.673750 8.449471 8.067131 6.457440 25 H 8.134920 7.355133 7.991712 8.048731 6.588118 26 C 8.635171 8.622240 9.025790 7.711407 7.695454 27 C 8.953301 8.648245 9.132108 8.372236 7.790665 28 H 5.555602 5.865415 5.426986 6.518574 6.994208 29 H 7.554706 7.335775 7.571152 7.573638 7.191428 30 H 3.532300 3.510736 3.729302 3.544525 3.514177 31 H 9.330284 9.511972 9.815941 8.302855 8.672339 32 H 8.939017 8.799980 9.319157 7.903164 7.629052 33 H 8.984430 8.814403 9.170219 8.520380 8.209136 34 H 7.097477 7.505377 7.618620 6.267080 7.073276 35 H 6.953096 7.332893 7.577898 5.728430 6.526179 36 H 7.376039 7.386884 7.288610 7.894630 7.923584 37 H 3.141975 3.640688 3.137056 4.184836 4.858410 38 H 9.984687 9.563163 10.118424 9.396146 8.590029 39 O 4.562323 5.184866 5.396653 2.834006 4.337266 40 H 5.386108 6.074067 6.277597 3.500176 5.125977 41 H 5.110421 4.453378 5.305968 4.292266 2.682291 21 22 23 24 25 21 H 0.000000 22 H 4.282107 0.000000 23 H 2.473258 2.472469 0.000000 24 H 9.277635 7.908227 9.211064 0.000000 25 H 8.834328 7.516505 8.597774 1.753285 0.000000 26 C 9.185140 9.160221 9.829835 2.887635 3.410137 27 C 9.546012 9.028276 9.841907 2.166806 2.211663 28 H 5.588915 6.125797 5.358366 7.426334 6.046463 29 H 8.003938 7.630213 8.030560 3.819639 2.353333 30 H 4.233220 4.198797 4.523200 5.062667 4.661943 31 H 9.792267 10.095409 10.602614 3.894259 4.290855 32 H 9.564744 9.329036 10.189150 2.762120 3.814564 33 H 9.485327 9.193913 9.795642 3.047830 2.445001 34 H 7.479897 8.155062 8.341476 4.080778 3.854934 35 H 7.444530 8.064141 8.459507 4.042206 4.505486 36 H 7.585190 7.602239 7.432255 6.148617 4.551579 37 H 3.379312 4.175504 3.370292 6.992911 6.080210 38 H 10.605643 9.886685 10.827958 2.410369 2.707596 39 O 5.170484 6.124894 6.443497 7.622762 8.215372 40 H 5.928273 7.010800 7.324280 7.624122 8.345434 41 H 6.064934 5.057162 6.356736 6.339203 7.076960 26 27 28 29 30 26 C 0.000000 27 C 1.527126 0.000000 28 H 7.450702 7.040967 0.000000 29 H 3.809978 2.942227 4.273038 0.000000 30 H 5.311464 5.452105 4.275771 4.290834 0.000000 31 H 1.091106 2.186696 7.934638 4.334584 6.113596 32 H 1.093723 2.154184 8.286322 4.695316 5.687674 33 H 2.147665 1.092764 6.440483 2.274520 5.530661 34 H 2.170047 2.818864 5.711303 3.035246 4.000355 35 H 2.197979 3.416066 6.925857 4.459771 4.072872 36 H 6.101266 5.370844 2.473822 2.453127 4.938757 37 H 7.128855 7.061454 2.480682 4.940629 2.452822 38 H 2.185806 1.091065 7.981861 3.766231 6.470968 39 O 7.370879 8.265690 8.644495 8.437530 4.693387 40 H 7.117208 8.149755 9.133652 8.598163 5.175255 41 H 7.065459 7.605047 8.605115 7.913611 4.409204 31 32 33 34 35 31 H 0.000000 32 H 1.760935 0.000000 33 H 2.468150 3.047921 0.000000 34 H 2.453536 3.060742 2.671784 0.000000 35 H 2.650836 2.452511 3.794293 1.766057 0.000000 36 H 6.481802 7.042593 4.568981 4.748596 6.297795 37 H 7.774603 7.734259 6.798339 5.405256 6.020575 38 H 2.594941 2.477129 1.759380 3.838993 4.295679 39 O 8.006655 7.165220 8.748667 6.645260 5.405538 40 H 7.670323 6.844497 8.673231 6.527104 5.130349 41 H 7.950935 6.706637 8.249566 6.816061 5.650318 36 37 38 39 40 36 H 0.000000 37 H 4.284443 0.000000 38 H 6.155487 8.095244 0.000000 39 O 9.476660 6.374937 9.122690 0.000000 40 H 9.790278 6.975935 8.964707 0.960398 0.000000 41 H 9.188619 6.431207 8.327247 2.587908 3.084249 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3681104 0.1903529 0.1391453 Leave Link 202 at Fri Mar 2 03:30:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6326340102 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027453919 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6298886183 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 392.211 Ang**2 GePol: Cavity volume = 493.824 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147466188 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6151419996 Hartrees. Leave Link 301 at Fri Mar 2 03:30:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 03:30:59 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 03:30:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000075 0.000074 0.000024 Rot= 1.000000 0.000034 -0.000025 -0.000029 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18684622771 Leave Link 401 at Fri Mar 2 03:31:06 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2509 887. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-14 for 1897 1844. E= -1403.72397580296 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72397580296 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=5.38D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72400343550 Delta-E= -0.000027632540 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72400343550 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-01 0.110D+01 Coeff: -0.981D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.19D-04 DE=-2.76D-05 OVMax= 2.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.08D+00 E= -1403.72400458350 Delta-E= -0.000001148000 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72400458350 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.485D+00 0.576D+00 Coeff: -0.610D-01 0.485D+00 0.576D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=8.27D-05 DE=-1.15D-06 OVMax= 9.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.55D-07 CP: 1.00D+00 1.10D+00 7.90D-01 E= -1403.72400481579 Delta-E= -0.000000232289 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72400481579 IErMin= 4 ErrMin= 5.23D-06 ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.815D-01 0.167D+00 0.912D+00 Coeff: 0.201D-02-0.815D-01 0.167D+00 0.912D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.56D-05 DE=-2.32D-07 OVMax= 4.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.10D+00 9.15D-01 1.07D+00 E= -1403.72400484019 Delta-E= -0.000000024405 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72400484019 IErMin= 5 ErrMin= 9.40D-07 ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-10 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.424D-01 0.363D-01 0.290D+00 0.714D+00 Coeff: 0.254D-02-0.424D-01 0.363D-01 0.290D+00 0.714D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=3.29D-06 DE=-2.44D-08 OVMax= 8.97D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.10D+00 9.32D-01 1.10D+00 9.80D-01 E= -1403.72400484112 Delta-E= -0.000000000927 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72400484112 IErMin= 6 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 8.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-03-0.900D-02-0.403D-02 0.155D-01 0.318D+00 0.679D+00 Coeff: 0.901D-03-0.900D-02-0.403D-02 0.155D-01 0.318D+00 0.679D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.13D-06 DE=-9.27D-10 OVMax= 5.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.10D+00 9.36D-01 1.10D+00 1.06D+00 CP: 9.88D-01 E= -1403.72400484134 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72400484134 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-04 0.337D-02-0.722D-02-0.405D-01 0.102D-01 0.281D+00 Coeff-Com: 0.753D+00 Coeff: -0.597D-04 0.337D-02-0.722D-02-0.405D-01 0.102D-01 0.281D+00 Coeff: 0.753D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.04D-06 DE=-2.22D-10 OVMax= 2.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.10D+00 9.36D-01 1.11D+00 1.10D+00 CP: 1.08D+00 8.93D-01 E= -1403.72400484139 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72400484139 IErMin= 8 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.238D-02-0.316D-02-0.210D-01-0.225D-01 0.757D-01 Coeff-Com: 0.350D+00 0.619D+00 Coeff: -0.103D-03 0.238D-02-0.316D-02-0.210D-01-0.225D-01 0.757D-01 Coeff: 0.350D+00 0.619D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=1.90D-07 DE=-4.82D-11 OVMax= 3.96D-07 Error on total polarization charges = 0.00965 SCF Done: E(RM062X) = -1403.72400484 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398790908992D+03 PE=-6.846213052797D+03 EE= 2.271082996964D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 03:44:17 2018, MaxMem= 3087007744 cpu: 9412.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 03:44:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53116769D+02 Leave Link 801 at Fri Mar 2 03:44:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 03:44:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 03:44:18 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 03:44:18 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 03:44:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40794 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 03:44:38 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 03:44:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 03:48:27 2018, MaxMem= 3087007744 cpu: 2746.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.38625563D+00-3.33622024D-01 3.07778229D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000289759 -0.000295478 0.000122958 2 6 -0.000043892 -0.000034624 0.000052749 3 6 0.000009106 0.000026040 0.000017938 4 6 -0.000017915 -0.000055273 0.000088973 5 6 0.000072534 0.000067755 0.000030219 6 6 0.000039588 -0.000013095 0.000101240 7 6 0.000093142 0.000047659 0.000071990 8 8 -0.000176408 -0.000102721 -0.000137265 9 14 -0.000059751 0.000062823 -0.000155090 10 1 0.000066388 0.000005373 0.000011018 11 6 0.000070682 -0.000187801 0.000137762 12 6 -0.000164331 0.000107132 -0.000010144 13 6 0.000033175 0.000010207 -0.000047804 14 6 0.000073594 -0.000018682 -0.000047856 15 6 0.000044125 -0.000003362 -0.000037776 16 6 0.000126112 -0.000049901 -0.000037165 17 6 0.000096298 -0.000031027 -0.000030473 18 6 0.000136044 -0.000055989 -0.000023927 19 1 0.000002729 -0.000001199 -0.000003653 20 1 0.000001525 0.000001497 -0.000003567 21 1 0.000008528 -0.000000217 -0.000005437 22 1 0.000004648 -0.000002494 -0.000002476 23 1 0.000007976 -0.000005014 -0.000009756 24 1 -0.000016461 0.000013657 -0.000009099 25 1 -0.000006781 0.000004259 -0.000003956 26 6 0.000004323 0.000002855 0.000067917 27 6 -0.000075233 0.000186421 -0.000031127 28 1 0.000005863 0.000003816 0.000000334 29 1 -0.000002807 0.000002100 0.000000063 30 1 -0.000006476 -0.000004202 0.000002420 31 1 0.000016972 -0.000013082 -0.000000154 32 1 -0.000023745 0.000011555 -0.000026677 33 1 0.000049253 -0.000034212 0.000072156 34 1 -0.000017238 0.000052552 -0.000067565 35 1 0.000076817 0.000018632 0.000041062 36 1 -0.000002303 0.000006093 -0.000003576 37 1 0.000002243 -0.000001467 0.000005170 38 1 0.000056045 0.000043438 -0.000049195 39 8 -0.000197437 -0.000066218 -0.000383392 40 1 -0.000002370 0.000294123 0.000308727 41 1 0.000005198 0.000008072 -0.000005569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383392 RMS 0.000088313 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 03:48:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 300 Point Number: 146 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.872426 -0.206460 -1.189199 2 6 1.879071 -0.385192 0.634475 3 6 3.001940 -0.748226 1.379450 4 6 0.675103 -0.167733 1.302717 5 6 2.920495 -0.892789 2.755992 6 6 0.588850 -0.322060 2.680640 7 6 1.711870 -0.682530 3.409306 8 8 -1.299331 -0.200712 -2.104617 9 14 -2.625564 0.673880 -1.719248 10 1 -0.403078 0.135739 -1.948439 11 6 2.018451 -1.979313 -1.764935 12 6 3.644080 0.169004 -1.630527 13 6 -2.772734 1.066006 0.092302 14 6 -3.270091 0.129378 1.003516 15 6 -2.343642 2.301430 0.581086 16 6 -3.336586 0.420110 2.358610 17 6 -2.400699 2.595696 1.937490 18 6 -2.899439 1.654022 2.826448 19 1 -3.618571 -0.832933 0.645753 20 1 -1.962406 3.050043 -0.106159 21 1 -3.730494 -0.312919 3.051549 22 1 -2.062383 3.558470 2.299088 23 1 -2.951678 1.881989 3.883912 24 1 3.624138 0.850118 -2.483001 25 1 4.147857 0.691596 -0.817288 26 6 3.231877 -2.002795 -2.696190 27 6 4.309606 -1.153837 -2.025457 28 1 1.649983 -0.796928 4.484092 29 1 3.950761 -0.920815 0.885493 30 1 -0.207883 0.126715 0.745451 31 1 3.569468 -3.022839 -2.886076 32 1 2.967950 -1.560475 -3.661035 33 1 4.670769 -1.675506 -1.135763 34 1 2.184446 -2.624824 -0.900342 35 1 1.099051 -2.298090 -2.254638 36 1 3.801177 -1.171002 3.321240 37 1 -0.357461 -0.150389 3.177975 38 1 5.168793 -0.989997 -2.677667 39 8 -3.907663 -0.265026 -2.115677 40 1 -3.793506 -0.873613 -2.849813 41 1 -2.618569 1.951814 -2.463706 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11567 NET REACTION COORDINATE UP TO THIS POINT = 16.95813 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. Point Number147 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 03:48:28 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.869616 -0.209359 -1.187880 2 6 0 1.878071 -0.386252 0.635892 3 6 0 3.002079 -0.747618 1.379996 4 6 0 0.674606 -0.169185 1.305136 5 6 0 2.922219 -0.891055 2.756734 6 6 0 0.589968 -0.322384 2.683301 7 6 0 1.714067 -0.681268 3.411097 8 8 0 -1.302194 -0.202423 -2.107175 9 14 0 -2.626398 0.674857 -1.720799 10 1 0 -0.405015 0.131184 -1.948713 11 6 0 2.020599 -1.982074 -1.762496 12 6 0 3.639818 0.171375 -1.630828 13 6 0 -2.771819 1.066165 0.091058 14 6 0 -3.268116 0.128935 1.002244 15 6 0 -2.342378 2.301352 0.580092 16 6 0 -3.333288 0.418878 2.357563 17 6 0 -2.398167 2.594864 1.936721 18 6 0 -2.895900 1.652623 2.825639 19 1 0 -3.616850 -0.833221 0.644293 20 1 0 -1.961918 3.050372 -0.107138 21 1 0 -3.726469 -0.314553 3.050471 22 1 0 -2.059702 3.557509 2.298511 23 1 0 -2.947263 1.880051 3.883243 24 1 0 3.617126 0.852385 -2.483371 25 1 0 4.142777 0.695488 -0.818061 26 6 0 3.233140 -2.002591 -2.694799 27 6 0 4.309200 -1.149531 -2.026171 28 1 0 1.653326 -0.794889 4.486020 29 1 0 3.950493 -0.919848 0.885123 30 1 0 -0.209193 0.124049 0.748454 31 1 0 3.573749 -3.021762 -2.884332 32 1 0 2.966481 -1.561838 -3.659732 33 1 0 4.674270 -1.669661 -1.136761 34 1 0 2.188279 -2.626476 -0.897981 35 1 0 1.102147 -2.303167 -2.251598 36 1 0 3.803661 -1.168122 3.321315 37 1 0 -0.355981 -0.151128 3.181455 38 1 0 5.166769 -0.982624 -2.680192 39 8 0 -3.910864 -0.260919 -2.117972 40 1 0 -3.795431 -0.869671 -2.850988 41 1 0 -2.617032 1.953357 -2.464360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832351 0.000000 3 C 2.857654 1.395589 0.000000 4 C 2.764921 1.394035 2.399441 0.000000 5 C 4.139163 2.417239 1.386492 2.771281 0.000000 6 C 4.078764 2.419746 2.774474 1.389235 2.401703 7 C 4.625741 2.795656 2.405982 2.403701 1.389904 8 O 3.302352 4.203843 5.566360 3.943692 6.479004 9 Si 4.613023 5.193283 6.581650 4.556898 7.299832 10 H 2.422557 3.487178 4.843644 3.441415 5.852922 11 C 1.869625 2.884307 3.516026 3.809019 4.735682 12 C 1.864075 2.924503 3.211903 4.186686 4.571040 13 C 4.980518 4.901820 6.187816 3.857191 6.584726 14 C 5.595300 5.184870 6.342428 3.965562 6.514513 15 C 5.212513 5.003851 6.204779 3.966288 6.530331 16 C 6.327326 5.547130 6.515614 4.185288 6.403642 17 C 5.986716 5.372655 6.375326 4.181005 6.413312 18 C 6.502727 5.634076 6.529717 4.287124 6.350241 19 H 5.817850 5.513077 6.660241 4.392523 6.872058 20 H 5.145338 5.206534 6.424761 4.394465 6.898653 21 H 7.020744 6.102966 6.946322 4.736749 6.680097 22 H 6.464036 5.815807 6.708160 4.727736 6.694717 23 H 7.299605 6.242216 6.968899 4.895297 6.587782 24 H 2.420618 3.779992 4.226570 4.904571 5.566074 25 H 2.474424 2.900523 2.866217 4.157383 4.097077 26 C 2.710292 3.942368 4.269930 5.089887 5.572378 27 C 2.745583 3.685046 3.670433 5.026824 4.986654 28 H 5.708131 3.878270 3.386555 3.386358 2.147037 29 H 3.021951 2.154477 1.083537 3.386936 2.135674 30 H 2.860419 2.151685 3.386874 1.084888 3.856082 31 H 3.700220 4.713089 4.866521 5.838995 6.065149 32 H 3.023635 4.584651 5.105202 5.642879 6.451585 33 H 3.162465 3.550798 3.159186 4.920528 4.339956 34 H 2.455207 2.732691 3.062933 3.630869 4.111849 35 H 2.470736 3.551650 4.383828 4.169775 5.512723 36 H 4.999260 3.395690 2.141979 3.854068 1.082800 37 H 4.903852 3.395021 3.857152 2.140797 3.387400 38 H 3.700832 4.708249 4.607194 6.060037 5.882734 39 O 5.855056 6.411806 7.762824 5.722990 8.417296 40 H 5.940933 6.676875 8.007638 6.143718 8.750647 41 H 5.141668 5.940647 7.324530 5.435914 8.126119 6 7 8 9 10 6 C 0.000000 7 C 1.386392 0.000000 8 O 5.152022 6.307015 0.000000 9 Si 5.543970 6.856753 1.634755 0.000000 10 H 4.759335 5.820494 0.970223 2.298275 0.000000 11 C 4.956449 5.343419 3.785091 5.353093 3.222443 12 C 5.306325 5.464112 4.978967 6.287054 4.057504 13 C 4.466476 5.848021 2.932804 1.859326 3.261382 14 C 4.232548 5.592956 3.693661 2.850403 4.111630 15 C 4.461629 5.776275 3.817365 2.832005 3.854590 16 C 4.005934 5.272195 4.944213 4.147078 5.215512 17 C 4.242248 5.460521 5.037763 4.137144 5.013878 18 C 4.009014 5.200154 5.505792 4.658193 5.595867 19 H 4.702747 6.008076 3.650496 2.974720 4.239062 20 H 5.066967 6.309990 3.875056 2.947627 3.786424 21 H 4.332032 5.464793 5.700086 4.995408 6.018519 22 H 4.714063 5.783287 5.841317 4.978522 5.702334 23 H 4.336194 5.339594 6.551950 5.741144 6.597975 24 H 6.102317 6.381103 5.045181 6.292426 4.121118 25 H 5.090977 5.067531 5.667077 6.829135 4.720087 26 C 6.223618 6.429265 4.914790 6.515489 4.283201 27 C 6.057722 6.043002 5.691337 7.178034 4.885699 28 H 2.145643 1.082616 7.249574 7.681197 6.819103 29 H 3.857918 3.382169 6.087632 7.251855 5.301485 30 H 2.140466 3.381883 3.075037 3.499069 2.704276 31 H 6.869361 6.969128 5.685725 7.311677 5.162074 32 H 6.886083 7.234678 4.741311 6.327919 4.142571 33 H 5.752352 5.515681 6.229977 7.690099 5.449903 34 H 4.548519 4.751512 4.418324 5.895502 3.928600 35 H 5.342196 5.922087 3.196066 4.801294 2.879121 36 H 3.383808 2.147438 7.514707 8.376464 6.868358 37 H 1.082731 2.149159 5.372854 5.465267 5.138164 38 H 7.081673 7.008265 6.540990 8.025032 5.728910 39 O 6.581299 7.898553 2.609348 1.638071 3.531766 40 H 7.082345 8.342887 2.686021 2.242662 3.648387 41 H 6.477828 7.760197 2.550248 1.479031 2.911911 11 12 13 14 15 11 C 0.000000 12 C 2.697509 0.000000 13 C 5.974504 6.698853 0.000000 14 C 6.330139 7.392863 1.398203 0.000000 15 C 6.547597 6.723960 1.396160 2.398875 0.000000 16 C 7.169628 8.036959 2.423071 1.387518 2.772185 17 C 7.359216 7.420105 2.425491 2.776844 1.389137 18 C 7.644212 8.047969 2.799512 2.405191 2.402023 19 H 6.236452 7.671025 2.151236 1.084199 3.384369 20 H 6.627682 6.479946 2.152278 3.386986 1.085387 21 H 7.679457 8.741445 3.402332 2.145227 3.855053 22 H 7.989219 7.706499 3.403933 3.859495 2.147277 23 H 8.453995 8.758663 3.882507 3.386666 3.384403 24 H 3.332075 1.091384 6.891445 7.751094 6.855655 25 H 3.544705 1.090069 6.983948 7.652178 6.825750 26 C 1.529662 2.454293 7.296424 7.776752 7.767577 27 C 2.449561 1.532698 7.715750 8.259631 7.933770 28 H 6.370890 6.503510 6.508542 6.100060 6.388163 29 H 3.444227 2.759944 7.054379 7.295340 7.075973 30 H 3.963912 4.525274 2.808346 3.069438 3.052781 31 H 2.179849 3.431000 8.113589 8.476054 8.679766 32 H 2.161203 2.752065 7.341861 7.966363 7.815647 33 H 2.744288 2.168780 8.027237 8.419727 8.243172 34 H 1.091218 3.236047 6.262298 6.401203 6.855294 35 H 1.088979 3.598401 5.643407 5.966725 6.409744 36 H 5.448574 5.132720 7.659213 7.554501 7.571351 37 H 5.783005 6.263265 4.107144 3.648003 4.089929 38 H 3.426289 2.182765 8.654395 9.270555 8.820502 39 O 6.186355 7.578719 2.817515 3.209495 4.037937 40 H 6.020669 7.606280 3.667543 4.015305 4.892756 41 H 6.122732 6.558841 2.709470 3.971117 3.076561 16 17 18 19 20 16 C 0.000000 17 C 2.405509 0.000000 18 C 1.390155 1.387707 0.000000 19 H 2.140900 3.861000 3.384888 0.000000 20 H 3.857481 2.138962 3.380415 4.287860 0.000000 21 H 1.082882 3.386669 2.147132 2.463883 4.940329 22 H 3.387700 1.082653 2.146085 4.943649 2.460467 23 H 2.147496 2.145090 1.082999 4.277965 4.273604 24 H 8.481204 7.665324 8.440704 8.059403 6.450067 25 H 8.127278 7.347136 7.983460 8.042838 6.581656 26 C 8.631793 8.619698 9.022248 7.709691 7.695262 27 C 8.949003 8.643713 9.127191 8.369810 7.787734 28 H 5.556066 5.865487 5.426107 6.521893 6.996650 29 H 7.550743 7.332431 7.566790 7.571670 7.190537 30 H 3.526489 3.508349 3.724196 3.541094 3.516738 31 H 9.328592 9.510668 9.813766 8.303351 8.673363 32 H 8.934101 8.796471 9.314522 7.899100 7.627747 33 H 8.982944 8.812028 9.167643 8.521412 8.208400 34 H 7.096510 7.505559 7.617409 6.268485 7.076452 35 H 6.951760 7.333820 7.577004 5.728513 6.530512 36 H 7.374512 7.385109 7.286043 7.895733 7.924133 37 H 3.141346 3.641477 3.135492 4.187566 4.862456 38 H 9.979687 9.557330 10.112633 9.392896 8.585095 39 O 4.563566 5.185005 5.397323 2.836210 4.336646 40 H 5.385438 6.072685 6.276562 3.500030 5.124180 41 H 5.110635 4.452970 5.305874 4.292829 2.681252 21 22 23 24 25 21 H 0.000000 22 H 4.282105 0.000000 23 H 2.473248 2.472449 0.000000 24 H 9.268955 7.900030 9.202232 0.000000 25 H 8.826706 7.508324 8.589185 1.753334 0.000000 26 C 9.181163 9.157622 9.825626 2.888432 3.410163 27 C 9.541565 9.023415 9.836452 2.166948 2.211633 28 H 5.588713 6.124960 5.355750 7.425795 6.045813 29 H 7.999428 7.626718 8.025409 3.820823 2.355232 30 H 4.226451 4.197107 4.517463 5.061213 4.660488 31 H 9.789997 10.093782 10.599596 3.895082 4.290828 32 H 9.559191 9.325819 10.184078 2.763266 3.815008 33 H 9.483757 9.190799 9.792275 3.048217 2.444991 34 H 7.477935 8.155034 8.339225 4.081365 3.855112 35 H 7.441911 8.065253 8.457736 4.041825 4.504707 36 H 7.583192 7.599786 7.428465 6.149115 4.552194 37 H 3.376988 4.175673 3.366442 6.991629 6.078792 38 H 10.600778 9.880394 10.821788 2.409853 2.707795 39 O 5.172009 6.124747 6.444134 7.618635 8.213745 40 H 5.927911 7.009282 7.323266 7.618833 8.342521 41 H 6.065280 5.056567 6.356610 6.330658 7.070187 26 27 28 29 30 26 C 0.000000 27 C 1.527311 0.000000 28 H 7.451075 7.041880 0.000000 29 H 3.808250 2.942288 4.273061 0.000000 30 H 5.313026 5.453112 4.275841 4.290849 0.000000 31 H 1.091167 2.186910 7.935305 4.332293 6.115873 32 H 1.093831 2.154394 8.286487 4.694267 5.688517 33 H 2.148297 1.093098 6.442592 2.274662 5.533502 34 H 2.170143 2.820015 5.712123 3.032728 4.003000 35 H 2.197250 3.415682 6.926340 4.457091 4.075696 36 H 6.100447 5.371362 2.473819 2.453208 4.938858 37 H 7.130222 7.062585 2.480651 4.940627 2.452910 38 H 2.186199 1.091341 7.983365 3.767591 6.471577 39 O 7.375835 8.268465 8.652054 8.441191 4.697549 40 H 7.121005 8.151300 9.139268 8.600022 5.177313 41 H 7.065914 7.602145 8.607937 7.912441 4.412055 31 32 33 34 35 31 H 0.000000 32 H 1.761079 0.000000 33 H 2.468466 3.048533 0.000000 34 H 2.453847 3.060445 2.674446 0.000000 35 H 2.650575 2.451154 3.795294 1.765359 0.000000 36 H 6.480655 7.042081 4.569895 4.747495 6.296337 37 H 7.776702 7.735031 6.801203 5.407625 6.022912 38 H 2.595663 2.477146 1.759760 3.840564 4.295193 39 O 8.014299 7.167098 8.755105 6.654607 5.414694 40 H 7.677071 6.845189 8.678386 6.534936 5.138136 41 H 7.953235 6.705306 8.249355 6.820515 5.656461 36 37 38 39 40 36 H 0.000000 37 H 4.284444 0.000000 38 H 6.157155 8.096362 0.000000 39 O 9.482761 6.382255 9.123616 0.000000 40 H 9.794518 6.981152 8.964539 0.959800 0.000000 41 H 9.189285 6.435560 8.321906 2.587857 3.083438 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3678210 0.1904590 0.1391551 Leave Link 202 at Fri Mar 2 03:48:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6083484007 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027455916 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6056028092 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.89D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.75% GePol: Cavity surface area = 392.218 Ang**2 GePol: Cavity volume = 493.844 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147503823 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.5908524268 Hartrees. Leave Link 301 at Fri Mar 2 03:48:28 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40792 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 03:48:31 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 03:48:31 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000106 0.000078 0.000023 Rot= 1.000000 0.000036 -0.000026 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18686174254 Leave Link 401 at Fri Mar 2 03:48:39 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2580 649. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 1171 1151. E= -1403.72400044408 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72400044408 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=6.18D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72402476610 Delta-E= -0.000024322029 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72402476610 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-01 0.108D+01 Coeff: -0.841D-01 0.108D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.09D-04 DE=-2.43D-05 OVMax= 2.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.08D+00 E= -1403.72402572555 Delta-E= -0.000000959450 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72402572555 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 6.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.505D+00 0.557D+00 Coeff: -0.623D-01 0.505D+00 0.557D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=6.25D-05 DE=-9.59D-07 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.87D-07 CP: 1.00D+00 1.10D+00 7.19D-01 E= -1403.72402607481 Delta-E= -0.000000349260 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72402607481 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02-0.537D-01 0.143D+00 0.912D+00 Coeff: -0.157D-02-0.537D-01 0.143D+00 0.912D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.79D-05 DE=-3.49D-07 OVMax= 4.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.10D+00 8.39D-01 1.05D+00 E= -1403.72402609701 Delta-E= -0.000000022194 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72402609701 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.551D-01 0.408D-01 0.444D+00 0.567D+00 Coeff: 0.264D-02-0.551D-01 0.408D-01 0.444D+00 0.567D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=4.40D-06 DE=-2.22D-08 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.82D-08 CP: 1.00D+00 1.10D+00 8.47D-01 1.11D+00 8.48D-01 E= -1403.72402610045 Delta-E= -0.000000003440 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72402610045 IErMin= 6 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.131D-01-0.114D-02 0.461D-01 0.187D+00 0.780D+00 Coeff: 0.111D-02-0.131D-01-0.114D-02 0.461D-01 0.187D+00 0.780D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.55D-06 DE=-3.44D-09 OVMax= 6.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.10D+00 8.54D-01 1.12D+00 9.11D-01 CP: 1.05D+00 E= -1403.72402610066 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72402610066 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04 0.179D-02-0.482D-02-0.367D-01-0.249D-02 0.296D+00 Coeff-Com: 0.746D+00 Coeff: 0.993D-04 0.179D-02-0.482D-02-0.367D-01-0.249D-02 0.296D+00 Coeff: 0.746D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=9.26D-07 DE=-2.11D-10 OVMax= 2.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.10D+00 8.55D-01 1.13D+00 9.43D-01 CP: 1.15D+00 9.18D-01 E= -1403.72402610068 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72402610068 IErMin= 8 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.264D-02-0.231D-02-0.254D-01-0.258D-01 0.535D-01 Coeff-Com: 0.371D+00 0.627D+00 Coeff: -0.925D-04 0.264D-02-0.231D-02-0.254D-01-0.258D-01 0.535D-01 Coeff: 0.371D+00 0.627D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=2.70D-07 DE=-1.73D-11 OVMax= 6.13D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.72402610 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 KE= 1.398791110313D+03 PE=-6.846161201817D+03 EE= 2.271055212977D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 9431.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52162346D+02 Leave Link 801 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 04:01:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 04:01:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40792 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 04:02:11 2018, MaxMem= 3087007744 cpu: 237.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 04:02:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 04:06:00 2018, MaxMem= 3087007744 cpu: 2737.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39233222D+00-3.33616214D-01 3.12114789D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000255938 -0.000250145 0.000107866 2 6 -0.000032117 -0.000041808 0.000053642 3 6 -0.000000548 0.000022221 0.000018508 4 6 -0.000020176 -0.000055034 0.000091744 5 6 0.000054221 0.000065918 0.000021036 6 6 0.000044454 -0.000012573 0.000098578 7 6 0.000075888 0.000047567 0.000059711 8 8 -0.000060415 -0.000045640 -0.000100484 9 14 -0.000086347 0.000079652 -0.000145174 10 1 -0.000109057 -0.000044845 -0.000017046 11 6 0.000151082 0.000047252 0.000035583 12 6 -0.000157594 0.000063963 -0.000015263 13 6 0.000029488 0.000001268 -0.000049320 14 6 0.000070984 -0.000014290 -0.000046681 15 6 0.000045332 -0.000002549 -0.000037956 16 6 0.000123580 -0.000042957 -0.000045942 17 6 0.000092773 -0.000032753 -0.000031788 18 6 0.000130210 -0.000051462 -0.000037068 19 1 0.000005332 0.000000236 -0.000002229 20 1 0.000000548 0.000000121 -0.000000862 21 1 0.000009334 -0.000007325 0.000000405 22 1 0.000007059 -0.000002595 -0.000000889 23 1 0.000012137 -0.000004453 0.000004894 24 1 -0.000013468 -0.000012199 0.000010863 25 1 -0.000018412 0.000009995 -0.000001201 26 6 0.000109397 0.000048292 0.000019639 27 6 0.000045504 0.000143304 -0.000020201 28 1 0.000009661 0.000005860 0.000008270 29 1 -0.000000637 0.000003265 -0.000000990 30 1 0.000000015 -0.000007314 0.000010373 31 1 0.000001264 0.000027502 0.000008618 32 1 0.000018448 -0.000012302 0.000025881 33 1 -0.000050802 0.000070828 -0.000090879 34 1 0.000070472 -0.000115237 0.000158473 35 1 -0.000146552 -0.000079934 -0.000062430 36 1 0.000013808 0.000007299 0.000003928 37 1 0.000006609 -0.000001989 0.000008808 38 1 -0.000083789 -0.000020048 0.000054506 39 8 -0.000082654 0.000388973 0.000101137 40 1 -0.000011899 -0.000168287 -0.000200845 41 1 0.000002805 -0.000007776 0.000004785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388973 RMS 0.000078353 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 04:06:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 300 Point Number: 147 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.869616 -0.209359 -1.187880 2 6 1.878071 -0.386252 0.635892 3 6 3.002079 -0.747618 1.379996 4 6 0.674606 -0.169185 1.305136 5 6 2.922219 -0.891055 2.756734 6 6 0.589968 -0.322384 2.683301 7 6 1.714067 -0.681268 3.411097 8 8 -1.302194 -0.202423 -2.107175 9 14 -2.626398 0.674857 -1.720799 10 1 -0.405015 0.131184 -1.948713 11 6 2.020599 -1.982074 -1.762496 12 6 3.639818 0.171375 -1.630828 13 6 -2.771819 1.066165 0.091058 14 6 -3.268116 0.128935 1.002244 15 6 -2.342378 2.301352 0.580092 16 6 -3.333288 0.418878 2.357563 17 6 -2.398167 2.594864 1.936721 18 6 -2.895900 1.652623 2.825639 19 1 -3.616850 -0.833221 0.644293 20 1 -1.961918 3.050372 -0.107138 21 1 -3.726469 -0.314553 3.050471 22 1 -2.059702 3.557509 2.298511 23 1 -2.947263 1.880051 3.883243 24 1 3.617126 0.852385 -2.483371 25 1 4.142777 0.695488 -0.818061 26 6 3.233140 -2.002591 -2.694799 27 6 4.309200 -1.149531 -2.026171 28 1 1.653326 -0.794889 4.486020 29 1 3.950493 -0.919848 0.885123 30 1 -0.209193 0.124049 0.748454 31 1 3.573749 -3.021762 -2.884332 32 1 2.966481 -1.561838 -3.659732 33 1 4.674270 -1.669661 -1.136761 34 1 2.188279 -2.626476 -0.897981 35 1 1.102147 -2.303167 -2.251598 36 1 3.803661 -1.168122 3.321315 37 1 -0.355981 -0.151128 3.181455 38 1 5.166769 -0.982624 -2.680192 39 8 -3.910864 -0.260919 -2.117972 40 1 -3.795431 -0.869671 -2.850988 41 1 -2.617032 1.953357 -2.464360 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11574 NET REACTION COORDINATE UP TO THIS POINT = 17.07387 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. Point Number148 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 04:06:01 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.866726 -0.212158 -1.186788 2 6 0 1.876967 -0.387231 0.637199 3 6 0 3.002071 -0.747028 1.380419 4 6 0 0.674032 -0.170649 1.307535 5 6 0 2.923827 -0.889398 2.757341 6 6 0 0.591032 -0.322780 2.685931 7 6 0 1.716181 -0.680097 3.412818 8 8 0 -1.304896 -0.204060 -2.109500 9 14 0 -2.627070 0.675856 -1.722437 10 1 0 -0.407242 0.127125 -1.949597 11 6 0 2.023334 -1.985174 -1.759316 12 6 0 3.635537 0.173506 -1.631049 13 6 0 -2.770987 1.066396 0.089708 14 6 0 -3.266223 0.128570 1.000863 15 6 0 -2.341173 2.301319 0.579045 16 6 0 -3.330033 0.417682 2.356411 17 6 0 -2.395651 2.594040 1.935907 18 6 0 -2.892369 1.651232 2.824775 19 1 0 -3.615115 -0.833458 0.642728 20 1 0 -1.961436 3.050754 -0.108120 21 1 0 -3.722310 -0.316263 3.049308 22 1 0 -2.056881 3.556492 2.297937 23 1 0 -2.942602 1.877995 3.882597 24 1 0 3.610488 0.854262 -2.483624 25 1 0 4.137393 0.699108 -0.818579 26 6 0 3.234199 -2.001486 -2.694199 27 6 0 4.308207 -1.145492 -2.026651 28 1 0 1.656717 -0.792811 4.487916 29 1 0 3.950130 -0.918779 0.884678 30 1 0 -0.210607 0.121385 0.751548 31 1 0 3.577659 -3.019497 -2.884433 32 1 0 2.964850 -1.561267 -3.658517 33 1 0 4.674492 -1.664306 -1.137544 34 1 0 2.197609 -2.627793 -0.893554 35 1 0 1.104316 -2.312338 -2.245221 36 1 0 3.806172 -1.165113 3.321217 37 1 0 -0.354501 -0.151914 3.184982 38 1 0 5.164830 -0.977037 -2.680854 39 8 0 -3.913414 -0.256967 -2.119638 40 1 0 -3.800263 -0.866353 -2.852937 41 1 0 -2.615475 1.954765 -2.465187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832398 0.000000 3 C 2.857560 1.395597 0.000000 4 C 2.765120 1.394027 2.399436 0.000000 5 C 4.139115 2.417248 1.386472 2.771301 0.000000 6 C 4.078919 2.419728 2.774429 1.389247 2.401684 7 C 4.625798 2.795654 2.405958 2.403711 1.389915 8 O 3.303127 4.207393 5.569948 3.948848 6.483666 9 Si 4.611907 5.194650 6.583278 4.560107 7.302800 10 H 2.422379 3.489081 4.845263 3.444813 5.855306 11 C 1.869733 2.884117 3.514096 3.810340 4.734111 12 C 1.864081 2.924370 3.212103 4.186195 4.571024 13 C 4.977200 4.900639 6.187298 3.857661 6.585765 14 C 5.590087 5.181767 6.340525 3.963482 6.514460 15 C 5.209812 5.002438 6.203619 3.966458 6.530380 16 C 6.321175 5.542240 6.511885 4.180767 6.401559 17 C 5.982794 5.369347 6.372340 4.178674 6.411391 18 C 6.497218 5.629155 6.525507 4.282579 6.347242 19 H 5.812376 5.510183 6.658739 4.390680 6.872588 20 H 5.144409 5.206590 6.424586 4.396273 6.899381 21 H 7.013748 6.097148 6.941762 4.731047 6.677190 22 H 6.460706 5.812587 6.704859 4.725502 6.692118 23 H 7.293630 6.236354 6.963533 4.889574 6.583286 24 H 2.420690 3.779674 4.226717 4.903683 5.565930 25 H 2.474250 2.899818 2.866332 4.155924 4.096743 26 C 2.709976 3.942856 4.269668 5.091198 5.572465 27 C 2.745417 3.685374 3.670544 5.027359 4.986850 28 H 5.708198 3.878276 3.386533 3.386381 2.147041 29 H 3.021731 2.154482 1.083546 3.386934 2.135657 30 H 2.860718 2.151681 3.386875 1.084893 3.856107 31 H 3.700061 4.714136 4.866661 5.841197 6.065842 32 H 3.022486 4.584215 5.104435 5.642991 6.451072 33 H 3.161441 3.550602 3.158881 4.920681 4.339982 34 H 2.455761 2.732423 3.058658 3.633681 4.108339 35 H 2.472308 3.551250 4.381431 4.170618 5.510083 36 H 4.999169 3.395716 2.141978 3.854111 1.082824 37 H 4.904064 3.394999 3.857095 2.140803 3.387357 38 H 3.700643 4.708225 4.606991 6.060096 5.882494 39 O 5.855103 6.414486 7.766241 5.726922 8.422159 40 H 5.942961 6.681433 8.012946 6.149215 8.757233 41 H 5.140037 5.940689 7.324289 5.437985 8.126988 6 7 8 9 10 6 C 0.000000 7 C 1.386362 0.000000 8 O 5.157983 6.312647 0.000000 9 Si 5.548618 6.860997 1.634691 0.000000 10 H 4.763096 5.823747 0.970070 2.297900 0.000000 11 C 4.957344 5.343083 3.791056 5.358050 3.225789 12 C 5.305810 5.463804 4.977886 6.283388 4.055575 13 C 4.469157 5.850469 2.932575 1.859328 3.260106 14 C 4.233390 5.594267 3.692128 2.850333 4.108405 15 C 4.463485 5.777650 3.818255 2.832081 3.855028 16 C 4.003950 5.271185 4.942884 4.147024 5.212374 17 C 4.241539 5.459707 5.038297 4.137205 5.013640 18 C 4.006256 5.198040 5.505384 4.658205 5.594049 19 H 4.703950 6.009961 3.648015 2.974603 4.234775 20 H 5.069768 6.311983 3.876904 2.947749 3.788689 21 H 4.328627 5.462756 5.698226 4.995337 6.014593 22 H 4.712827 5.781665 5.842323 4.978613 5.702930 23 H 4.331512 5.335615 6.551509 5.741176 6.596067 24 H 6.101380 6.380492 5.041925 6.286363 4.117774 25 H 5.089452 5.066477 5.665748 6.824622 4.718058 26 C 6.224965 6.430094 4.916909 6.516668 4.283166 27 C 6.058272 6.043427 5.692107 7.176902 4.884767 28 H 2.145638 1.082625 7.255596 7.686110 6.822594 29 H 3.857883 3.382157 6.090256 7.252549 5.302237 30 H 2.140501 3.381899 3.080418 3.502475 2.708299 31 H 6.871767 6.970887 5.689161 7.314680 5.162808 32 H 6.886282 7.234599 4.740485 6.326350 4.140299 33 H 5.752677 5.515982 6.231379 7.689685 5.449098 34 H 4.550482 4.750803 4.429508 5.905817 3.935740 35 H 5.342103 5.920473 3.204303 4.808934 2.884992 36 H 3.383820 2.147485 7.519263 8.379392 6.870533 37 H 1.082719 2.149096 5.379359 5.471063 5.142426 38 H 7.081670 7.008151 6.540740 8.022738 5.727293 39 O 6.586946 7.904394 2.609075 1.637867 3.531244 40 H 7.089288 8.350182 2.686668 2.243395 3.649057 41 H 6.480966 7.762518 2.550424 1.478993 2.912456 11 12 13 14 15 11 C 0.000000 12 C 2.697324 0.000000 13 C 5.976327 6.693416 0.000000 14 C 6.329764 7.386696 1.398206 0.000000 15 C 6.549113 6.718122 1.396147 2.398851 0.000000 16 C 7.167388 8.029858 2.423078 1.387504 2.772177 17 C 7.358757 7.413326 2.425495 2.776823 1.389147 18 C 7.642085 8.040622 2.799528 2.405186 2.402027 19 H 6.236054 7.665246 2.151239 1.084198 3.384349 20 H 6.630642 6.474873 2.152251 3.386956 1.085379 21 H 7.675972 8.734044 3.402351 2.145231 3.855059 22 H 7.988712 7.699685 3.403939 3.859476 2.147294 23 H 8.450786 8.750857 3.882545 3.386681 3.384432 24 H 3.332578 1.091302 6.884059 7.743219 6.848079 25 H 3.543953 1.090057 6.977507 7.645222 6.818522 26 C 1.529859 2.453966 7.295499 7.774710 7.766147 27 C 2.448914 1.532560 7.712743 8.255971 7.929969 28 H 6.370560 6.503170 6.511947 6.102771 6.390308 29 H 3.440995 2.760604 7.053106 7.292886 7.074103 30 H 3.966423 4.524633 2.808314 3.065779 3.053062 31 H 2.179826 3.430684 8.114515 8.476118 8.679824 32 H 2.161739 2.751343 7.338504 7.961888 7.812195 33 H 2.741933 2.168069 8.024839 8.416777 8.239685 34 H 1.092188 3.234009 6.269034 6.406233 6.860411 35 H 1.089832 3.600515 5.646744 5.966298 6.413556 36 H 5.446359 5.132831 7.660373 7.554894 7.571361 37 H 5.784550 6.262623 4.111497 3.650640 4.093425 38 H 3.425576 2.182790 8.650365 9.266070 8.815590 39 O 6.193667 7.576985 2.817381 3.210144 4.037284 40 H 6.030095 7.606934 3.667981 4.015825 4.893014 41 H 6.126984 6.553154 2.709404 3.971393 3.076148 16 17 18 19 20 16 C 0.000000 17 C 2.405500 0.000000 18 C 1.390166 1.387696 0.000000 19 H 2.140872 3.860978 3.384875 0.000000 20 H 3.857466 2.138967 3.380410 4.287835 0.000000 21 H 1.082895 3.386672 2.147150 2.463860 4.940327 22 H 3.387693 1.082656 2.146069 4.943630 2.460486 23 H 2.147524 2.145106 1.083020 4.277967 4.273626 24 H 8.472743 7.657205 8.432165 8.051820 6.443131 25 H 8.119249 7.338844 7.974843 8.036514 6.575007 26 C 8.628452 8.616958 9.018662 7.707949 7.694645 27 C 8.944129 8.638731 9.121748 8.366718 7.784450 28 H 5.556643 5.865594 5.425271 6.525284 6.999112 29 H 7.546714 7.328978 7.562322 7.569593 7.189538 30 H 3.520539 3.505874 3.718945 3.537547 3.519324 31 H 9.327211 9.509360 9.811831 8.303953 8.673952 32 H 8.928670 8.791993 9.309148 7.894704 7.625245 33 H 8.978575 8.807186 9.162431 8.519228 8.205306 34 H 7.098733 7.508091 7.618655 6.274357 7.082405 35 H 6.949207 7.335132 7.575503 5.727160 6.536726 36 H 7.373025 7.383287 7.283454 7.896822 7.924594 37 H 3.140821 3.642354 3.133984 4.190365 4.866605 38 H 9.974064 9.551332 10.106344 9.389049 8.580543 39 O 4.564044 5.184524 5.397312 2.837603 4.335601 40 H 5.385830 6.072914 6.276856 3.500719 5.124356 41 H 5.110873 4.452710 5.305893 4.293321 2.680433 21 22 23 24 25 21 H 0.000000 22 H 4.282107 0.000000 23 H 2.473273 2.472450 0.000000 24 H 9.260313 7.892050 9.193465 0.000000 25 H 8.818529 7.499757 8.580045 1.753305 0.000000 26 C 9.177193 9.154675 9.821278 2.888118 3.409826 27 C 9.536361 9.018041 9.830306 2.166714 2.211597 28 H 5.588437 6.123991 5.352883 7.425122 6.044705 29 H 7.994685 7.622961 8.019926 3.821582 2.356631 30 H 4.219395 4.195237 4.511425 5.060060 4.658773 31 H 9.788070 10.092009 10.596789 3.894578 4.290581 32 H 9.553170 9.321405 10.178159 2.762607 3.814368 33 H 9.479094 9.185349 9.786206 3.047493 2.444573 34 H 7.478956 8.156696 8.338796 4.080350 3.851838 35 H 7.437249 8.067008 8.454975 4.045378 4.505959 36 H 7.581063 7.597108 7.424393 6.149175 4.552246 37 H 3.374545 4.175790 3.362360 6.990466 6.076993 38 H 10.594934 9.873923 10.814830 2.410090 2.707979 39 O 5.172817 6.124063 6.444173 7.614225 8.211110 40 H 5.928336 7.009453 7.323554 7.616832 8.342401 41 H 6.065666 5.056175 6.356672 6.322505 7.063231 26 27 28 29 30 26 C 0.000000 27 C 1.527036 0.000000 28 H 7.451988 7.042326 0.000000 29 H 3.806990 2.942015 4.273047 0.000000 30 H 5.314738 5.453718 4.275874 4.290850 0.000000 31 H 1.091101 2.186638 7.937234 4.331045 6.118534 32 H 1.093733 2.154174 8.286502 4.692994 5.688894 33 H 2.147395 1.092631 6.443001 2.273740 5.533673 34 H 2.170047 2.817046 5.711387 3.025586 4.007972 35 H 2.198775 3.416755 6.924539 4.453867 4.078315 36 H 6.100156 5.371417 2.473853 2.453187 4.938905 37 H 7.131932 7.063225 2.480602 4.940579 2.452957 38 H 2.185637 1.090945 7.983235 3.767214 6.471725 39 O 7.379827 8.270017 8.658710 8.443887 4.700813 40 H 7.127228 8.155240 9.147249 8.604714 5.182043 41 H 7.065626 7.598769 8.610833 7.911133 4.414981 31 32 33 34 35 31 H 0.000000 32 H 1.761016 0.000000 33 H 2.468037 3.047753 0.000000 34 H 2.453889 3.061235 2.668855 0.000000 35 H 2.650678 2.454201 3.793817 1.766863 0.000000 36 H 6.480822 7.041410 4.569872 4.742489 6.292963 37 H 7.779635 7.735493 6.801641 5.410887 6.023511 38 H 2.594649 2.477309 1.759140 3.837165 4.296577 39 O 8.020765 7.167975 8.757696 6.668486 5.423831 40 H 7.685750 6.848257 8.683361 6.551055 5.149280 41 H 7.954494 6.702727 8.246449 6.829030 5.665104 36 37 38 39 40 36 H 0.000000 37 H 4.284429 0.000000 38 H 6.156799 8.096410 0.000000 39 O 9.487868 6.388731 9.124033 0.000000 40 H 9.801392 6.988573 8.967427 0.960147 0.000000 41 H 9.189868 6.440070 8.317158 2.587626 3.084279 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3675637 0.1905749 0.1391743 Leave Link 202 at Fri Mar 2 04:06:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6346789054 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027456638 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6319332416 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 392.185 Ang**2 GePol: Cavity volume = 493.835 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147528487 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6171803929 Hartrees. Leave Link 301 at Fri Mar 2 04:06:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40791 LenP2D= 87896. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 04:06:04 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 04:06:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000096 0.000055 0.000048 Rot= 1.000000 0.000041 -0.000026 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18683902181 Leave Link 401 at Fri Mar 2 04:06:12 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1938. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 2660 1745. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-14 for 1902 1848. E= -1403.72401763813 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72401763813 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=5.46D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72404496523 Delta-E= -0.000027327097 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72404496523 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.71D-04 DE=-2.73D-05 OVMax= 3.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.09D+00 E= -1403.72404615448 Delta-E= -0.000001189252 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72404615448 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.405D+00 0.647D+00 Coeff: -0.526D-01 0.405D+00 0.647D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=4.93D-05 DE=-1.19D-06 OVMax= 5.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.10D+00 8.71D-01 E= -1403.72404628852 Delta-E= -0.000000134040 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72404628852 IErMin= 4 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-03-0.692D-01 0.257D+00 0.812D+00 Coeff: 0.619D-03-0.692D-01 0.257D+00 0.812D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.20D-05 DE=-1.34D-07 OVMax= 4.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.10D+00 1.01D+00 9.52D-01 E= -1403.72404631404 Delta-E= -0.000000025521 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72404631404 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.477D-01 0.772D-01 0.336D+00 0.632D+00 Coeff: 0.259D-02-0.477D-01 0.772D-01 0.336D+00 0.632D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=3.47D-06 DE=-2.55D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 1.10D+00 1.02D+00 1.00D+00 9.36D-01 E= -1403.72404631570 Delta-E= -0.000000001653 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72404631570 IErMin= 6 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-03-0.111D-01 0.234D-03 0.376D-01 0.236D+00 0.736D+00 Coeff: 0.978D-03-0.111D-01 0.234D-03 0.376D-01 0.236D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.97D-06 DE=-1.65D-09 OVMax= 4.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.10D+00 1.03D+00 1.01D+00 1.01D+00 CP: 1.03D+00 E= -1403.72404631590 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72404631590 IErMin= 7 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04 0.264D-02-0.117D-01-0.350D-01 0.383D-02 0.319D+00 Coeff-Com: 0.721D+00 Coeff: 0.236D-04 0.264D-02-0.117D-01-0.350D-01 0.383D-02 0.319D+00 Coeff: 0.721D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.08D-06 DE=-2.04D-10 OVMax= 2.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.10D+00 1.03D+00 1.02D+00 1.05D+00 CP: 1.13D+00 8.44D-01 E= -1403.72404631603 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72404631603 IErMin= 8 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-04 0.239D-02-0.532D-02-0.197D-01-0.229D-01 0.635D-01 Coeff-Com: 0.332D+00 0.650D+00 Coeff: -0.915D-04 0.239D-02-0.532D-02-0.197D-01-0.229D-01 0.635D-01 Coeff: 0.332D+00 0.650D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=2.64D-07 DE=-1.33D-10 OVMax= 6.86D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.72404632 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 KE= 1.398790537284D+03 PE=-6.846214424960D+03 EE= 2.271082660968D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 04:19:23 2018, MaxMem= 3087007744 cpu: 9421.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 04:19:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51591807D+02 Leave Link 801 at Fri Mar 2 04:19:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 04:19:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 04:19:24 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 04:19:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 04:19:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40791 LenP2D= 87896. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 04:19:44 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 04:19:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 04:23:32 2018, MaxMem= 3087007744 cpu: 2733.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39514586D+00-3.33804406D-01 3.13122767D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000286289 -0.000342769 0.000131314 2 6 -0.000056466 -0.000024924 0.000046981 3 6 0.000008391 0.000028239 0.000012143 4 6 -0.000015704 -0.000050880 0.000082948 5 6 0.000070834 0.000067352 0.000030630 6 6 0.000036123 -0.000011083 0.000098794 7 6 0.000093553 0.000046734 0.000069943 8 8 -0.000176680 -0.000095253 -0.000133280 9 14 -0.000029560 0.000084123 -0.000125984 10 1 0.000047166 0.000001722 0.000010329 11 6 -0.000022292 -0.000424070 0.000236663 12 6 -0.000166683 0.000106430 -0.000008173 13 6 0.000035265 0.000012357 -0.000045069 14 6 0.000071192 -0.000015834 -0.000047007 15 6 0.000043398 -0.000002803 -0.000035491 16 6 0.000122971 -0.000047991 -0.000037370 17 6 0.000093956 -0.000028607 -0.000030569 18 6 0.000133109 -0.000053318 -0.000023000 19 1 0.000003001 -0.000001210 -0.000003628 20 1 0.000001564 0.000002135 -0.000003540 21 1 0.000009744 -0.000000986 -0.000005455 22 1 0.000005307 -0.000002882 -0.000002614 23 1 0.000009263 -0.000005727 -0.000009793 24 1 -0.000023623 0.000032751 -0.000022524 25 1 -0.000002330 0.000008396 0.000001333 26 6 -0.000084834 -0.000044334 0.000075284 27 6 -0.000138060 0.000202118 -0.000031930 28 1 0.000007030 0.000003692 0.000001760 29 1 -0.000002495 0.000002261 0.000000006 30 1 -0.000007309 -0.000004369 0.000003444 31 1 0.000013208 -0.000012993 -0.000005745 32 1 -0.000037757 0.000009645 -0.000028636 33 1 0.000098169 -0.000078277 0.000146673 34 1 -0.000115168 0.000236139 -0.000314774 35 1 0.000347495 0.000136557 0.000163441 36 1 -0.000001316 0.000006405 -0.000002656 37 1 0.000002167 -0.000002159 0.000006303 38 1 0.000108306 0.000072421 -0.000092414 39 8 -0.000187453 0.000090471 -0.000194647 40 1 -0.000012854 0.000095441 0.000090148 41 1 0.000005660 0.000005081 -0.000003835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424070 RMS 0.000101707 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 04:23:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 300 Point Number: 148 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.866726 -0.212158 -1.186788 2 6 1.876967 -0.387231 0.637199 3 6 3.002071 -0.747028 1.380419 4 6 0.674032 -0.170649 1.307535 5 6 2.923827 -0.889398 2.757341 6 6 0.591032 -0.322780 2.685931 7 6 1.716181 -0.680097 3.412818 8 8 -1.304896 -0.204060 -2.109500 9 14 -2.627070 0.675856 -1.722437 10 1 -0.407242 0.127125 -1.949597 11 6 2.023334 -1.985174 -1.759316 12 6 3.635537 0.173506 -1.631049 13 6 -2.770987 1.066396 0.089708 14 6 -3.266223 0.128570 1.000863 15 6 -2.341173 2.301319 0.579045 16 6 -3.330033 0.417682 2.356411 17 6 -2.395651 2.594040 1.935907 18 6 -2.892369 1.651232 2.824775 19 1 -3.615115 -0.833458 0.642728 20 1 -1.961436 3.050754 -0.108120 21 1 -3.722310 -0.316263 3.049308 22 1 -2.056881 3.556492 2.297937 23 1 -2.942602 1.877995 3.882597 24 1 3.610488 0.854262 -2.483624 25 1 4.137393 0.699108 -0.818579 26 6 3.234199 -2.001486 -2.694199 27 6 4.308207 -1.145492 -2.026651 28 1 1.656717 -0.792811 4.487916 29 1 3.950130 -0.918779 0.884678 30 1 -0.210607 0.121385 0.751548 31 1 3.577659 -3.019497 -2.884433 32 1 2.964850 -1.561267 -3.658517 33 1 4.674492 -1.664306 -1.137544 34 1 2.197609 -2.627793 -0.893554 35 1 1.104316 -2.312338 -2.245221 36 1 3.806172 -1.165113 3.321217 37 1 -0.354501 -0.151914 3.184982 38 1 5.164830 -0.977037 -2.680854 39 8 -3.913414 -0.256967 -2.119638 40 1 -3.800263 -0.866353 -2.852937 41 1 -2.615475 1.954765 -2.465187 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11575 NET REACTION COORDINATE UP TO THIS POINT = 17.18961 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. Point Number149 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 04:23:34 2018, MaxMem= 3087007744 cpu: 20.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.864061 -0.215043 -1.185362 2 6 0 1.875877 -0.388389 0.638611 3 6 0 3.002136 -0.746447 1.380939 4 6 0 0.673431 -0.172207 1.309939 5 6 0 2.925520 -0.887647 2.758060 6 6 0 0.592085 -0.323189 2.688582 7 6 0 1.718351 -0.678850 3.414586 8 8 0 -1.307496 -0.205768 -2.111876 9 14 0 -2.627703 0.676684 -1.723990 10 1 0 -0.409114 0.122797 -1.949760 11 6 0 2.025077 -1.987495 -1.757499 12 6 0 3.631215 0.175975 -1.631444 13 6 0 -2.770148 1.066571 0.088407 14 6 0 -3.264350 0.128180 0.999548 15 6 0 -2.340000 2.301273 0.577980 16 6 0 -3.326782 0.416498 2.355322 17 6 0 -2.393177 2.593245 1.935071 18 6 0 -2.888827 1.649865 2.823929 19 1 0 -3.613367 -0.833743 0.641235 20 1 0 -1.960980 3.051087 -0.109168 21 1 0 -3.718052 -0.317984 3.048221 22 1 0 -2.054046 3.555496 2.297293 23 1 0 -2.937815 1.875948 3.881956 24 1 0 3.602833 0.856593 -2.484240 25 1 0 4.132273 0.703501 -0.819668 26 6 0 3.235548 -2.001831 -2.692258 27 6 0 4.308019 -1.141051 -2.027375 28 1 0 1.660167 -0.790611 4.489862 29 1 0 3.949788 -0.917729 0.884242 30 1 0 -0.212094 0.118498 0.754599 31 1 0 3.582088 -3.019063 -2.881482 32 1 0 2.963666 -1.563863 -3.657051 33 1 0 4.679624 -1.657942 -1.138473 34 1 0 2.197172 -2.629450 -0.892969 35 1 0 1.108356 -2.313935 -2.244692 36 1 0 3.808723 -1.161970 3.321279 37 1 0 -0.353041 -0.152776 3.188557 38 1 0 5.162572 -0.968749 -2.684248 39 8 0 -3.916505 -0.252985 -2.121435 40 1 0 -3.806053 -0.860560 -2.856626 41 1 0 -2.613597 1.956073 -2.466025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832230 0.000000 3 C 2.857184 1.395606 0.000000 4 C 2.765133 1.394020 2.399512 0.000000 5 C 4.138801 2.417246 1.386460 2.771428 0.000000 6 C 4.078856 2.419660 2.774423 1.389269 2.401741 7 C 4.625567 2.795572 2.405908 2.403765 1.389920 8 O 3.304132 4.210984 5.573599 3.953987 6.488425 9 Si 4.610991 5.196007 6.584904 4.563203 7.305764 10 H 2.421935 3.490295 4.846211 3.447401 5.856992 11 C 1.869452 2.884570 3.513493 3.812006 4.733998 12 C 1.864059 2.924528 3.212639 4.185863 4.571328 13 C 4.974025 4.899508 6.186836 3.858102 6.586855 14 C 5.585001 5.178711 6.338712 3.961401 6.514504 15 C 5.207241 5.001157 6.202560 3.966691 6.530518 16 C 6.315073 5.537382 6.508230 4.176255 6.399553 17 C 5.978935 5.366168 6.369458 4.176434 6.409559 18 C 6.491706 5.624277 6.521347 4.278060 6.344284 19 H 5.807018 5.507281 6.657301 4.388785 6.873201 20 H 5.143612 5.206788 6.424500 4.398137 6.900182 21 H 7.006698 6.091241 6.937170 4.725251 6.674261 22 H 6.457354 5.809453 6.701596 4.723322 6.689537 23 H 7.287522 6.230421 6.958093 4.883781 6.578700 24 H 2.420499 3.779491 4.227314 4.902614 5.566223 25 H 2.474316 2.900021 2.867443 4.155198 4.097333 26 C 2.710040 3.942916 4.268653 5.092106 5.571668 27 C 2.745797 3.686366 3.671191 5.028573 4.987575 28 H 5.707979 3.878202 3.386479 3.386441 2.147015 29 H 3.021140 2.154448 1.083555 3.386966 2.135703 30 H 2.860965 2.151745 3.386990 1.084927 3.856268 31 H 3.700130 4.714091 4.865116 5.842335 6.064524 32 H 3.022861 4.584510 5.104017 5.643835 6.450766 33 H 3.164103 3.553982 3.161048 4.924602 4.342028 34 H 2.454754 2.733372 3.060118 3.634918 4.110278 35 H 2.469537 3.551091 4.380481 4.172716 5.510346 36 H 4.998819 3.395737 2.142000 3.854241 1.082828 37 H 4.904140 3.394969 3.857090 2.140848 3.387378 38 H 3.700663 4.709626 4.608975 6.061385 5.884701 39 O 5.855990 6.417777 7.770309 5.731349 8.427667 40 H 5.946428 6.687597 8.020063 6.156287 8.765815 41 H 5.138411 5.940592 7.323879 5.439856 8.127708 6 7 8 9 10 6 C 0.000000 7 C 1.386382 0.000000 8 O 5.163970 6.318334 0.000000 9 Si 5.553158 6.865174 1.634663 0.000000 10 H 4.766080 5.826230 0.970219 2.297803 0.000000 11 C 4.958933 5.343884 3.795547 5.361654 3.227318 12 C 5.305478 5.463716 4.976687 6.279596 4.053198 13 C 4.471795 5.852913 2.932481 1.859324 3.258730 14 C 4.234225 5.595625 3.690766 2.850234 4.104975 15 C 4.465374 5.779073 3.819246 2.832159 3.855327 16 C 4.001964 5.270218 4.941719 4.146950 5.208913 17 C 4.240890 5.458959 5.038943 4.137261 5.013136 18 C 4.003499 5.195949 5.505102 4.658200 5.591871 19 H 4.705116 6.011879 3.645684 2.974426 4.230302 20 H 5.072601 6.314012 3.878786 2.947873 3.790904 21 H 4.325118 5.460671 5.696488 4.995220 6.010256 22 H 4.711614 5.780053 5.843390 4.978690 5.703217 23 H 4.326724 5.331540 6.551145 5.741170 6.593693 24 H 6.100375 6.380048 5.037718 6.279325 4.113374 25 H 5.088697 5.066243 5.664597 6.820248 4.715774 26 C 6.225686 6.430063 4.919546 6.518412 4.283562 27 C 6.059481 6.044414 5.693496 7.176380 4.884125 28 H 2.145669 1.082633 7.261681 7.690952 6.825319 29 H 3.857887 3.382161 6.092836 7.253166 5.302292 30 H 2.140580 3.381999 3.085730 3.505729 2.711530 31 H 6.872661 6.970695 5.693413 7.318458 5.164212 32 H 6.886997 7.234785 4.740761 6.326150 4.139482 33 H 5.756378 5.518886 6.237141 7.693525 5.452016 34 H 4.552214 4.752804 4.432005 5.907667 3.935022 35 H 5.344792 5.922249 3.209104 4.813841 2.885717 36 H 3.383877 2.147502 7.523908 8.382300 6.872018 37 H 1.082718 2.149072 5.385942 5.476787 5.146007 38 H 7.083319 7.010170 6.539995 8.019846 5.724913 39 O 6.593070 7.910784 2.609454 1.638065 3.531639 40 H 7.098008 8.359436 2.688158 2.243767 3.650834 41 H 6.483934 7.764675 2.550466 1.479071 2.913276 11 12 13 14 15 11 C 0.000000 12 C 2.697438 0.000000 13 C 5.977364 6.687937 0.000000 14 C 6.328936 7.380598 1.398210 0.000000 15 C 6.549954 6.712217 1.396136 2.398849 0.000000 16 C 7.164976 8.022835 2.423085 1.387498 2.772194 17 C 7.357935 7.406519 2.425491 2.776813 1.389162 18 C 7.639785 8.033284 2.799535 2.405184 2.402047 19 H 6.235152 7.659541 2.151239 1.084203 3.384344 20 H 6.632719 6.469640 2.152229 3.386947 1.085380 21 H 7.672401 8.726682 3.402354 2.145220 3.855078 22 H 7.987824 7.692745 3.403928 3.859466 2.147296 23 H 8.447482 8.742977 3.882553 3.386680 3.384456 24 H 3.332612 1.091471 6.875863 7.734699 6.839705 25 H 3.544186 1.090102 6.971358 7.638754 6.811506 26 C 1.529450 2.454530 7.294901 7.772712 7.765172 27 C 2.449718 1.532769 7.710420 8.253119 7.926766 28 H 6.371437 6.503054 6.515338 6.105517 6.392488 29 H 3.439143 2.761585 7.051833 7.290474 7.072285 30 H 3.968725 4.524105 2.808255 3.062085 3.053471 31 H 2.179851 3.431220 8.115636 8.475921 8.680148 32 H 2.160720 2.752407 7.336502 7.958335 7.810482 33 H 2.745617 2.169201 8.026663 8.418319 8.239946 34 H 1.090475 3.236083 6.268807 6.404246 6.860149 35 H 1.088254 3.597296 5.649245 5.967376 6.415511 36 H 5.445812 5.133329 7.661554 7.555348 7.571429 37 H 5.786632 6.262171 4.115840 3.653275 4.097008 38 H 3.426453 2.182623 8.646282 9.262107 8.810435 39 O 6.200272 7.575763 2.817581 3.211094 4.036885 40 H 6.039880 7.608445 3.668808 4.017602 4.893160 41 H 6.129522 6.546981 2.709399 3.971759 3.075709 16 17 18 19 20 16 C 0.000000 17 C 2.405505 0.000000 18 C 1.390176 1.387697 0.000000 19 H 2.140871 3.860974 3.384881 0.000000 20 H 3.857484 2.139001 3.380440 4.287818 0.000000 21 H 1.082897 3.386688 2.147173 2.463849 4.940349 22 H 3.387703 1.082655 2.146074 4.943625 2.460517 23 H 2.147533 2.145113 1.083022 4.277975 4.273667 24 H 8.463723 7.648425 8.423039 8.043592 6.435277 25 H 8.111746 7.330839 7.966633 8.030709 6.568387 26 C 8.624996 8.614489 9.015052 7.706116 7.694689 27 C 8.940032 8.634348 9.116959 8.364464 7.781638 28 H 5.557251 5.865751 5.424445 6.528702 7.001602 29 H 7.542726 7.325598 7.557882 7.567524 7.188571 30 H 3.514598 3.503570 3.713773 3.533875 3.522041 31 H 9.325217 9.507942 9.809349 8.304199 8.675140 32 H 8.924136 8.789148 9.304989 7.890861 7.624787 33 H 8.978443 8.805894 9.160986 8.521758 8.205611 34 H 7.095299 7.506374 7.615461 6.272217 7.083295 35 H 6.948802 7.335636 7.574965 5.728369 6.539476 36 H 7.371571 7.381515 7.280862 7.897961 7.925105 37 H 3.140300 3.643351 3.132519 4.193124 4.870851 38 H 9.969218 9.545430 10.100603 9.385849 8.575262 39 O 4.564793 5.184283 5.397553 2.839281 4.334765 40 H 5.387484 6.073330 6.277917 3.503267 5.123846 41 H 5.111194 4.452439 5.305952 4.293911 2.679504 21 22 23 24 25 21 H 0.000000 22 H 4.282132 0.000000 23 H 2.473302 2.472466 0.000000 24 H 9.251114 7.883363 9.184096 0.000000 25 H 8.810879 7.491319 8.571234 1.753438 0.000000 26 C 9.172839 9.152010 9.816714 2.889422 3.410209 27 C 9.531890 9.013111 9.824693 2.167163 2.211745 28 H 5.588107 6.123021 5.349909 7.424644 6.044401 29 H 7.989886 7.619218 8.014363 3.822992 2.359024 30 H 4.212240 4.193524 4.505392 5.058510 4.657689 31 H 9.785154 10.090121 10.593128 3.896016 4.290835 32 H 9.547682 9.318770 10.173319 2.764531 3.815407 33 H 9.478652 9.182959 9.783582 3.048517 2.444922 34 H 7.474338 8.155009 8.334664 4.081730 3.854679 35 H 7.435924 8.067257 8.453546 4.041292 4.503297 36 H 7.578866 7.594412 7.420181 6.149881 4.553252 37 H 3.371985 4.176008 3.358211 6.989162 6.075945 38 H 10.590098 9.867326 10.808497 2.409286 2.708246 39 O 5.173872 6.123596 6.444447 7.609418 8.209280 40 H 5.930376 7.009562 7.324671 7.614386 8.343411 41 H 6.066141 5.055734 6.356761 6.312939 7.055933 26 27 28 29 30 26 C 0.000000 27 C 1.527483 0.000000 28 H 7.451961 7.043316 0.000000 29 H 3.804835 2.942059 4.273058 0.000000 30 H 5.316281 5.455021 4.275983 4.290902 0.000000 31 H 1.091172 2.187099 7.937033 4.327989 6.120555 32 H 1.093875 2.154507 8.286690 4.691830 5.690206 33 H 2.148921 1.093350 6.445738 2.274192 5.537902 34 H 2.170154 2.820972 5.713543 3.026571 4.008773 35 H 2.196057 3.414780 6.926704 4.451220 4.081184 36 H 6.098895 5.371948 2.473820 2.453304 4.939070 37 H 7.133089 7.064567 2.480572 4.940583 2.453081 38 H 2.186491 1.091528 7.985389 3.769293 6.472620 39 O 7.384860 8.272865 8.665885 8.447162 4.704491 40 H 7.135381 8.161158 9.157257 8.611065 5.188068 41 H 7.066023 7.595615 8.613576 7.909555 4.417727 31 32 33 34 35 31 H 0.000000 32 H 1.761125 0.000000 33 H 2.468869 3.049033 0.000000 34 H 2.454379 3.059925 2.677063 0.000000 35 H 2.649916 2.449396 3.795787 1.764150 0.000000 36 H 6.478766 7.040791 4.570978 4.744521 6.292777 37 H 7.781145 7.736541 6.805617 5.412611 6.027146 38 H 2.596270 2.477034 1.760014 3.841902 4.294112 39 O 8.028558 7.170304 8.765475 6.673362 5.432489 40 H 7.697037 6.853058 8.694515 6.559240 5.161219 41 H 7.956827 6.701817 8.247095 6.829716 5.668764 36 37 38 39 40 36 H 0.000000 37 H 4.284433 0.000000 38 H 6.159269 8.098002 0.000000 39 O 9.493605 6.395649 9.124621 0.000000 40 H 9.810310 6.997749 8.970934 0.960132 0.000000 41 H 9.190281 6.444505 8.310897 2.587711 3.083494 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3672896 0.1906802 0.1391864 Leave Link 202 at Fri Mar 2 04:23:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6183267532 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027459672 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6155807860 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3500 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 392.208 Ang**2 GePol: Cavity volume = 493.854 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147567247 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6008240613 Hartrees. Leave Link 301 at Fri Mar 2 04:23:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 04:23:38 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 04:23:38 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000076 0.000109 -0.000017 Rot= 1.000000 0.000031 -0.000025 -0.000028 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18698849944 Leave Link 401 at Fri Mar 2 04:23:45 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 8.70D-15 for 3373 2838. Iteration 1 A^-1*A deviation from unit magnitude is 1.48D-14 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 1172 1152. E= -1403.72403492590 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72403492590 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.14D-04 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72406337358 Delta-E= -0.000028447680 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72406337358 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.105D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.68D-04 DE=-2.84D-05 OVMax= 4.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.07D+00 E= -1403.72406441164 Delta-E= -0.000001038055 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72406441164 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.513D+00 0.552D+00 Coeff: -0.649D-01 0.513D+00 0.552D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=9.19D-05 DE=-1.04D-06 OVMax= 2.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.09D+00 6.90D-01 E= -1403.72406518921 Delta-E= -0.000000777576 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72406518921 IErMin= 4 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02-0.386D-01 0.761D-01 0.966D+00 Coeff: -0.329D-02-0.386D-01 0.761D-01 0.966D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.44D-05 DE=-7.78D-07 OVMax= 3.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.09D+00 7.80D-01 1.12D+00 E= -1403.72406520998 Delta-E= -0.000000020767 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72406520998 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.504D-01 0.509D-02 0.463D+00 0.580D+00 Coeff: 0.232D-02-0.504D-01 0.509D-02 0.463D+00 0.580D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=6.78D-06 DE=-2.08D-08 OVMax= 1.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.88D-08 CP: 1.00D+00 1.09D+00 7.82D-01 1.19D+00 8.18D-01 E= -1403.72406521414 Delta-E= -0.000000004162 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72406521414 IErMin= 6 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.144D-01-0.488D-02 0.640D-01 0.212D+00 0.742D+00 Coeff: 0.118D-02-0.144D-01-0.488D-02 0.640D-01 0.212D+00 0.742D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=2.35D-06 DE=-4.16D-09 OVMax= 5.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.09D+00 7.88D-01 1.20D+00 8.90D-01 CP: 9.89D-01 E= -1403.72406521449 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72406521449 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03 0.703D-03-0.241D-02-0.359D-01 0.104D-01 0.307D+00 Coeff-Com: 0.720D+00 Coeff: 0.180D-03 0.703D-03-0.241D-02-0.359D-01 0.104D-01 0.307D+00 Coeff: 0.720D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=9.44D-07 DE=-3.46D-10 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.81D-09 CP: 1.00D+00 1.09D+00 7.89D-01 1.20D+00 9.13D-01 CP: 1.10D+00 9.57D-01 E= -1403.72406521445 Delta-E= 0.000000000039 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72406521449 IErMin= 8 ErrMin= 7.34D-08 ErrMax= 7.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 4.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.221D-02-0.372D-03-0.244D-01-0.224D-01 0.399D-01 Coeff-Com: 0.308D+00 0.697D+00 Coeff: -0.745D-04 0.221D-02-0.372D-03-0.244D-01-0.224D-01 0.399D-01 Coeff: 0.308D+00 0.697D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=3.35D-07 DE= 3.87D-11 OVMax= 7.83D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.72406521 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 KE= 1.398791812440D+03 PE=-6.846183026456D+03 EE= 2.271066324740D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 9461.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50575139D+02 Leave Link 801 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 04:37:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 04:37:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Fri Mar 2 04:37:20 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 04:37:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 04:41:09 2018, MaxMem= 3087007744 cpu: 2737.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.39763723D+00-3.33312620D-01 3.14461022D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000272109 -0.000185055 0.000096516 2 6 -0.000020004 -0.000054649 0.000062018 3 6 0.000006789 0.000023608 0.000024978 4 6 -0.000025116 -0.000064855 0.000099500 5 6 0.000071847 0.000073406 0.000026209 6 6 0.000051148 -0.000015786 0.000107549 7 6 0.000083928 0.000054074 0.000069202 8 8 -0.000099334 -0.000074318 -0.000108786 9 14 -0.000099369 0.000047704 -0.000187544 10 1 -0.000043663 -0.000019388 -0.000003444 11 6 0.000292159 0.000428973 -0.000121398 12 6 -0.000157279 0.000089807 -0.000025838 13 6 0.000026225 0.000000551 -0.000047988 14 6 0.000074900 -0.000018119 -0.000043309 15 6 0.000044195 -0.000002644 -0.000036800 16 6 0.000129962 -0.000052415 -0.000040431 17 6 0.000097727 -0.000035493 -0.000033243 18 6 0.000140386 -0.000053458 -0.000026758 19 1 0.000001537 0.000000140 0.000000025 20 1 0.000000332 -0.000000238 -0.000000001 21 1 0.000003988 0.000003337 -0.000005153 22 1 0.000000691 -0.000001012 -0.000001637 23 1 0.000002709 -0.000002593 -0.000011441 24 1 0.000012661 -0.000059477 0.000046901 25 1 -0.000020503 -0.000007271 -0.000016668 26 6 0.000252484 0.000118714 0.000005475 27 6 0.000148048 0.000123610 -0.000016655 28 1 0.000001016 0.000002719 -0.000004387 29 1 -0.000003601 0.000002136 0.000000844 30 1 0.000006996 -0.000003868 0.000005965 31 1 -0.000006448 0.000033402 0.000018634 32 1 0.000047663 -0.000017774 0.000037168 33 1 -0.000129761 0.000137377 -0.000214883 34 1 0.000209566 -0.000387464 0.000527719 35 1 -0.000561610 -0.000254307 -0.000259749 36 1 -0.000003939 0.000004146 -0.000003730 37 1 0.000005672 -0.000000302 -0.000000636 38 1 -0.000173658 -0.000077844 0.000129581 39 8 -0.000101402 0.000172148 -0.000140775 40 1 0.000006658 0.000088160 0.000085357 41 1 -0.000001488 -0.000015681 0.000007614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561610 RMS 0.000124426 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 04:41:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 300 Point Number: 149 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.864061 -0.215043 -1.185362 2 6 1.875877 -0.388389 0.638611 3 6 3.002136 -0.746447 1.380939 4 6 0.673431 -0.172207 1.309939 5 6 2.925520 -0.887647 2.758060 6 6 0.592085 -0.323189 2.688582 7 6 1.718351 -0.678850 3.414586 8 8 -1.307496 -0.205768 -2.111876 9 14 -2.627703 0.676684 -1.723990 10 1 -0.409114 0.122797 -1.949760 11 6 2.025077 -1.987495 -1.757499 12 6 3.631215 0.175975 -1.631444 13 6 -2.770148 1.066571 0.088407 14 6 -3.264350 0.128180 0.999548 15 6 -2.340000 2.301273 0.577980 16 6 -3.326782 0.416498 2.355322 17 6 -2.393177 2.593245 1.935071 18 6 -2.888827 1.649865 2.823929 19 1 -3.613367 -0.833743 0.641235 20 1 -1.960980 3.051087 -0.109168 21 1 -3.718052 -0.317984 3.048221 22 1 -2.054046 3.555496 2.297293 23 1 -2.937815 1.875948 3.881956 24 1 3.602833 0.856593 -2.484240 25 1 4.132273 0.703501 -0.819668 26 6 3.235548 -2.001831 -2.692258 27 6 4.308019 -1.141051 -2.027375 28 1 1.660167 -0.790611 4.489862 29 1 3.949788 -0.917729 0.884242 30 1 -0.212094 0.118498 0.754599 31 1 3.582088 -3.019063 -2.881482 32 1 2.963666 -1.563863 -3.657051 33 1 4.679624 -1.657942 -1.138473 34 1 2.197172 -2.629450 -0.892969 35 1 1.108356 -2.313935 -2.244692 36 1 3.808723 -1.161970 3.321279 37 1 -0.353041 -0.152776 3.188557 38 1 5.162572 -0.968749 -2.684248 39 8 -3.916505 -0.252985 -2.121435 40 1 -3.806053 -0.860560 -2.856626 41 1 -2.613597 1.956073 -2.466025 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11462 NET REACTION COORDINATE UP TO THIS POINT = 17.30424 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. Point Number150 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 04:41:11 2018, MaxMem= 3087007744 cpu: 21.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.861220 -0.217500 -1.184493 2 6 0 1.874843 -0.389394 0.639797 3 6 0 3.002108 -0.745986 1.381327 4 6 0 0.672897 -0.173762 1.312203 5 6 0 2.926996 -0.886155 2.758620 6 6 0 0.593091 -0.323676 2.691058 7 6 0 1.720333 -0.677786 3.416216 8 8 0 -1.310062 -0.207414 -2.113945 9 14 0 -2.628295 0.677613 -1.725432 10 1 0 -0.411006 0.118366 -1.949884 11 6 0 2.027781 -1.990473 -1.754291 12 6 0 3.627009 0.178012 -1.631763 13 6 0 -2.769380 1.066783 0.087198 14 6 0 -3.262604 0.127849 0.998303 15 6 0 -2.338839 2.301238 0.577011 16 6 0 -3.323755 0.415429 2.354264 17 6 0 -2.390786 2.592502 1.934292 18 6 0 -2.885517 1.648618 2.823097 19 1 0 -3.611728 -0.833973 0.639817 20 1 0 -1.960436 3.051383 -0.110102 21 1 0 -3.714128 -0.319524 3.047138 22 1 0 -2.051286 3.554552 2.296698 23 1 0 -2.933390 1.874090 3.881273 24 1 0 3.596475 0.858148 -2.484597 25 1 0 4.126836 0.707062 -0.820308 26 6 0 3.236766 -2.000745 -2.691720 27 6 0 4.306961 -1.137094 -2.027867 28 1 0 1.663371 -0.788584 4.491643 29 1 0 3.949429 -0.916801 0.883843 30 1 0 -0.213471 0.115708 0.757579 31 1 0 3.586148 -3.016985 -2.880681 32 1 0 2.962628 -1.564063 -3.656273 33 1 0 4.679364 -1.652477 -1.139393 34 1 0 2.209123 -2.630287 -0.887190 35 1 0 1.109514 -2.325763 -2.237377 36 1 0 3.811015 -1.159170 3.321148 37 1 0 -0.351631 -0.153629 3.191875 38 1 0 5.160463 -0.963587 -2.684724 39 8 0 -3.918947 -0.249161 -2.123263 40 1 0 -3.808959 -0.855292 -2.859339 41 1 0 -2.611854 1.957320 -2.466780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832421 0.000000 3 C 2.857334 1.395619 0.000000 4 C 2.765414 1.394023 2.399467 0.000000 5 C 4.138976 2.417274 1.386444 2.771388 0.000000 6 C 4.079133 2.419686 2.774366 1.389275 2.401679 7 C 4.625823 2.795630 2.405903 2.403754 1.389923 8 O 3.304695 4.214241 5.576898 3.958756 6.492707 9 Si 4.609728 5.197216 6.586351 4.566172 7.308444 10 H 2.421082 3.491327 4.847001 3.449839 5.858441 11 C 1.869718 2.884181 3.511433 3.813074 4.732280 12 C 1.863998 2.924383 3.212940 4.185386 4.571426 13 C 4.970819 4.898430 6.186354 3.858608 6.587804 14 C 5.580093 5.175850 6.336948 3.959504 6.514451 15 C 5.204560 4.999856 6.201469 3.966950 6.530537 16 C 6.309308 5.532861 6.504770 4.172082 6.397617 17 C 5.975157 5.363116 6.366678 4.174371 6.407760 18 C 6.486501 5.619726 6.517435 4.273895 6.341493 19 H 5.801837 5.504554 6.655855 4.387026 6.873643 20 H 5.142467 5.206789 6.424267 4.399881 6.900779 21 H 7.000115 6.085784 6.932865 4.719877 6.671494 22 H 6.454051 5.806421 6.698457 4.721306 6.687043 23 H 7.281828 6.224920 6.953033 4.878435 6.574452 24 H 2.420412 3.779181 4.227515 4.901819 5.566158 25 H 2.473956 2.899240 2.867675 4.153690 4.097155 26 C 2.709948 3.943385 4.268395 5.093396 5.571757 27 C 2.745647 3.686554 3.671268 5.028965 4.987758 28 H 5.708222 3.878246 3.386457 3.386426 2.147006 29 H 3.021200 2.154443 1.083552 3.386924 2.135673 30 H 2.861296 2.151756 3.386964 1.084919 3.856220 31 H 3.699938 4.714505 4.864488 5.843904 6.064374 32 H 3.022585 4.584685 5.103746 5.644604 6.450712 33 H 3.162772 3.553341 3.160529 4.924297 4.341953 34 H 2.455802 2.732222 3.053782 3.637559 4.104787 35 H 2.473540 3.551532 4.378656 4.173878 5.507786 36 H 4.998924 3.395727 2.141952 3.854176 1.082804 37 H 4.904425 3.394978 3.857011 2.140848 3.387285 38 H 3.700316 4.709292 4.608537 6.061146 5.884247 39 O 5.855991 6.420449 7.773673 5.735255 8.432407 40 H 5.946665 6.690786 8.024079 6.160624 8.771289 41 H 5.136390 5.940399 7.323412 5.441674 8.128285 6 7 8 9 10 6 C 0.000000 7 C 1.386334 0.000000 8 O 5.169483 6.323545 0.000000 9 Si 5.557453 6.869076 1.634611 0.000000 10 H 4.768852 5.828506 0.970232 2.297718 0.000000 11 C 4.959605 5.343390 3.801295 5.366428 3.230036 12 C 5.305010 5.463506 4.975512 6.275923 4.050966 13 C 4.474335 5.855203 2.932272 1.859297 3.257472 14 C 4.235053 5.596875 3.689296 2.850143 4.101646 15 C 4.467167 5.780359 3.820074 2.832170 3.855732 16 C 4.000173 5.269315 4.940423 4.146845 5.205578 17 C 4.240320 5.458222 5.039416 4.137244 5.012754 18 C 4.001011 5.194016 5.504661 4.658125 5.589832 19 H 4.706219 6.013623 3.643274 2.974295 4.225887 20 H 5.075235 6.315827 3.880481 2.947899 3.793168 21 H 4.321914 5.458748 5.694635 4.995071 6.006045 22 H 4.710510 5.778505 5.844277 4.978679 5.703626 23 H 4.322367 5.327803 6.550610 5.741060 6.591462 24 H 6.099543 6.379545 5.034571 6.273490 4.110121 25 H 5.087186 5.065293 5.663004 6.815563 4.713227 26 C 6.227028 6.430915 4.921738 6.519682 4.283362 27 C 6.059928 6.044803 5.694090 7.175124 4.882773 28 H 2.145634 1.082619 7.267245 7.695462 6.827800 29 H 3.857827 3.382146 6.095260 7.253752 5.302355 30 H 2.140547 3.381949 3.090723 3.508910 2.714660 31 H 6.874342 6.971658 5.696879 7.321472 5.164692 32 H 6.887806 7.235252 4.740796 6.325478 4.138083 33 H 5.756362 5.519009 6.237882 7.692505 5.450196 34 H 4.553666 4.750840 4.445211 5.919921 3.943283 35 H 5.344578 5.920476 3.218227 4.822196 2.892818 36 H 3.383800 2.147492 7.528048 8.384894 6.873233 37 H 1.082697 2.148977 5.391957 5.482159 5.149290 38 H 7.083036 7.009825 6.539517 8.017389 5.722925 39 O 6.598616 7.916503 2.609236 1.637975 3.531400 40 H 7.104053 8.365834 2.686977 2.242657 3.649823 41 H 6.486749 7.766677 2.550535 1.479026 2.914218 11 12 13 14 15 11 C 0.000000 12 C 2.697197 0.000000 13 C 5.979184 6.682704 0.000000 14 C 6.328683 7.374722 1.398206 0.000000 15 C 6.551422 6.706573 1.396123 2.398843 0.000000 16 C 7.162927 8.016102 2.423053 1.387470 2.772177 17 C 7.357516 7.400025 2.425470 2.776807 1.389152 18 C 7.637798 8.026298 2.799493 2.405162 2.402014 19 H 6.234846 7.653987 2.151235 1.084205 3.384337 20 H 6.635476 6.464616 2.152197 3.386924 1.085371 21 H 7.669113 8.719630 3.402299 2.145167 3.855041 22 H 7.987277 7.686148 3.403900 3.859457 2.147278 23 H 8.444385 8.735507 3.882479 3.386629 3.384389 24 H 3.332984 1.091257 6.868898 7.727282 6.832562 25 H 3.543311 1.090037 6.964966 7.631949 6.804326 26 C 1.529877 2.454135 7.294238 7.771035 7.763958 27 C 2.449033 1.532559 7.707475 8.249612 7.923016 28 H 6.370951 6.502790 6.518496 6.108068 6.394453 29 H 3.435877 2.762398 7.050648 7.288196 7.070519 30 H 3.970982 4.523508 2.808313 3.058645 3.053905 31 H 2.179676 3.430666 8.116538 8.475959 8.680127 32 H 2.161781 2.752247 7.334224 7.954945 7.808124 33 H 2.742852 2.168079 8.023882 8.415115 8.236084 34 H 1.092754 3.232852 6.277201 6.411099 6.866425 35 H 1.090415 3.601866 5.653215 5.967014 6.420363 36 H 5.443443 5.133541 7.662564 7.555667 7.571355 37 H 5.787932 6.261553 4.119943 3.655783 4.100352 38 H 3.425478 2.182534 8.642243 9.257644 8.805540 39 O 6.207405 7.574002 2.817686 3.212024 4.036429 40 H 6.047917 7.607121 3.668403 4.018268 4.892182 41 H 6.133426 6.541147 2.709368 3.972058 3.075302 16 17 18 19 20 16 C 0.000000 17 C 2.405505 0.000000 18 C 1.390184 1.387678 0.000000 19 H 2.140855 3.860970 3.384870 0.000000 20 H 3.857459 2.138999 3.380411 4.287789 0.000000 21 H 1.082876 3.386673 2.147178 2.463805 4.940305 22 H 3.387711 1.082653 2.146071 4.943620 2.460511 23 H 2.147518 2.145057 1.082989 4.277941 4.273608 24 H 8.455776 7.640802 8.415026 8.036381 6.428667 25 H 8.103965 7.322711 7.958267 8.024470 6.561639 26 C 8.622081 8.612041 9.011848 7.704698 7.694132 27 C 8.935392 8.629508 9.111739 8.361463 7.778266 28 H 5.557828 5.865831 5.423687 6.531868 7.003811 29 H 7.538977 7.322362 7.553712 7.565547 7.187552 30 H 3.509003 3.501409 3.708909 3.530427 3.524619 31 H 9.323779 9.506526 9.807312 8.304750 8.675585 32 H 8.919840 8.785812 9.300771 7.887432 7.623269 33 H 8.973950 8.800819 9.155653 8.519258 8.201992 34 H 7.099024 7.509824 7.617783 6.280192 7.090166 35 H 6.946306 7.337865 7.573927 5.726589 6.547029 36 H 7.370154 7.379753 7.278411 7.898886 7.925394 37 H 3.139895 3.644298 3.131241 4.195724 4.874772 38 H 9.963686 9.539520 10.094429 9.381936 8.570639 39 O 4.565543 5.184021 5.397779 2.840951 4.333841 40 H 5.388118 6.072676 6.277929 3.504776 5.122251 41 H 5.111429 4.452164 5.305939 4.294416 2.678667 21 22 23 24 25 21 H 0.000000 22 H 4.282134 0.000000 23 H 2.473313 2.472435 0.000000 24 H 9.242938 7.875822 9.175814 0.000000 25 H 8.802938 7.482855 8.562336 1.753273 0.000000 26 C 9.169292 9.149270 9.812717 2.888868 3.409784 27 C 9.526907 9.007814 9.818750 2.166652 2.211686 28 H 5.587853 6.122033 5.347204 7.424051 6.043379 29 H 7.985404 7.615625 8.009173 3.823795 2.360622 30 H 4.205485 4.191909 4.499703 5.057529 4.655930 31 H 9.783115 10.088161 10.590137 3.895335 4.290222 32 H 9.542728 9.315439 10.168506 2.764360 3.815244 33 H 9.473885 9.177229 9.777412 3.047205 2.444285 34 H 7.476861 8.157234 8.335052 4.079905 3.849675 35 H 7.430922 8.070105 8.451137 4.047638 4.506700 36 H 7.576797 7.591789 7.416293 6.149981 4.553485 37 H 3.369697 4.176216 3.354459 6.988101 6.074131 38 H 10.584300 9.860906 10.801628 2.409321 2.708413 39 O 5.174934 6.123107 6.444685 7.605147 8.206502 40 H 5.931485 7.008627 7.324753 7.610306 8.341189 41 H 6.066491 5.055305 6.356736 6.304906 7.048685 26 27 28 29 30 26 C 0.000000 27 C 1.527060 0.000000 28 H 7.452892 7.043723 0.000000 29 H 3.803613 2.941838 4.273022 0.000000 30 H 5.318004 5.455504 4.275922 4.290892 0.000000 31 H 1.091108 2.186516 7.938135 4.326012 6.122728 32 H 1.093712 2.154353 8.287216 4.690988 5.691337 33 H 2.147579 1.092561 6.446013 2.273216 5.537582 34 H 2.169954 2.816326 5.711529 3.016829 4.014314 35 H 2.199379 3.417674 6.924549 4.448854 4.084217 36 H 6.098572 5.372002 2.473816 2.453234 4.938997 37 H 7.134782 7.065082 2.480483 4.940502 2.453045 38 H 2.185487 1.090886 7.985018 3.768748 6.472518 39 O 7.388872 8.274243 8.672383 8.449838 4.707752 40 H 7.140197 8.163267 9.164485 8.614394 5.191577 41 H 7.065638 7.591973 8.616101 7.908077 4.420438 31 32 33 34 35 31 H 0.000000 32 H 1.761051 0.000000 33 H 2.467607 3.047898 0.000000 34 H 2.453515 3.061441 2.668672 0.000000 35 H 2.650536 2.455093 3.795090 1.767733 0.000000 36 H 6.478018 7.040461 4.570975 4.737125 6.289376 37 H 7.783369 7.737620 6.805684 5.415724 6.027428 38 H 2.594863 2.476884 1.758998 3.836590 4.297189 39 O 8.034984 7.171831 8.767454 6.689610 5.441573 40 H 7.704607 6.855060 8.697433 6.577028 5.171122 41 H 7.958030 6.699991 8.243449 6.839815 5.678557 36 37 38 39 40 36 H 0.000000 37 H 4.284325 0.000000 38 H 6.158714 8.097754 0.000000 39 O 9.498528 6.401997 9.124765 0.000000 40 H 9.816047 7.004473 8.971775 0.959844 0.000000 41 H 9.190532 6.448651 8.305908 2.587480 3.081874 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3670484 0.1907885 0.1392047 Leave Link 202 at Fri Mar 2 04:41:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6376467329 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027460121 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6349007208 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.61% GePol: Cavity surface area = 392.184 Ang**2 GePol: Cavity volume = 493.857 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147588501 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6201418707 Hartrees. Leave Link 301 at Fri Mar 2 04:41:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 04:41:14 2018, MaxMem= 3087007744 cpu: 31.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 04:41:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000115 0.000038 0.000063 Rot= 1.000000 0.000040 -0.000022 -0.000027 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18683470733 Leave Link 401 at Fri Mar 2 04:41:22 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2338 666. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-14 for 1214 1151. E= -1403.72404992963 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72404992963 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=5.82D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1403.72408229632 Delta-E= -0.000032366693 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72408229632 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-01 0.108D+01 Coeff: -0.771D-01 0.108D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.52D-04 DE=-3.24D-05 OVMax= 4.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.09D+00 E= -1403.72408357972 Delta-E= -0.000001283404 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72408357972 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 8.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-01 0.488D+00 0.574D+00 Coeff: -0.613D-01 0.488D+00 0.574D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.13D-05 DE=-1.28D-06 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.10D+00 8.12D-01 E= -1403.72408405089 Delta-E= -0.000000471168 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72408405089 IErMin= 4 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02-0.262D-01 0.138D+00 0.893D+00 Coeff: -0.459D-02-0.262D-01 0.138D+00 0.893D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=2.44D-05 DE=-4.71D-07 OVMax= 6.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.11D+00 9.21D-01 1.00D+00 E= -1403.72408407650 Delta-E= -0.000000025604 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72408407650 IErMin= 5 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.460D-01 0.240D-01 0.421D+00 0.599D+00 Coeff: 0.193D-02-0.460D-01 0.240D-01 0.421D+00 0.599D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.50D-06 DE=-2.56D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.59D-08 CP: 1.00D+00 1.11D+00 9.29D-01 1.09D+00 8.53D-01 E= -1403.72408408044 Delta-E= -0.000000003947 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72408408044 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.162D-01-0.446D-02 0.833D-01 0.224D+00 0.712D+00 Coeff: 0.122D-02-0.162D-01-0.446D-02 0.833D-01 0.224D+00 0.712D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=1.99D-06 DE=-3.95D-09 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.11D+00 9.35D-01 1.10D+00 9.02D-01 CP: 9.66D-01 E= -1403.72408408079 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72408408079 IErMin= 7 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.356D-03-0.477D-02-0.189D-01 0.841D-02 0.251D+00 Coeff-Com: 0.764D+00 Coeff: 0.221D-03-0.356D-03-0.477D-02-0.189D-01 0.841D-02 0.251D+00 Coeff: 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.24D-06 DE=-3.43D-10 OVMax= 3.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.11D+00 9.36D-01 1.11D+00 9.32D-01 CP: 1.07D+00 8.73D-01 E= -1403.72408408082 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72408408082 IErMin= 8 ErrMin= 9.08D-08 ErrMax= 9.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.196D-02-0.182D-02-0.195D-01-0.251D-01 0.207D-01 Coeff-Com: 0.370D+00 0.654D+00 Coeff: -0.531D-04 0.196D-02-0.182D-02-0.195D-01-0.251D-01 0.207D-01 Coeff: 0.370D+00 0.654D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=3.08D-07 DE=-3.64D-11 OVMax= 7.75D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.72408408 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 KE= 1.398789931146D+03 PE=-6.846218895378D+03 EE= 2.271084738281D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 04:54:29 2018, MaxMem= 3087007744 cpu: 9383.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 04:54:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49998568D+02 Leave Link 801 at Fri Mar 2 04:54:29 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Fri Mar 2 04:54:35 2018, MaxMem= 3087007744 cpu: 64.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 04:54:36 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 375 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Fri Mar 2 05:49:17 2018, MaxMem= 3087007744 cpu: 39242.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.08D-01 6.92D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.59D-02 2.44D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.02D-04 2.01D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.44D-06 1.65D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.63D-08 1.44D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.89D-11 9.65D-07. 102 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 5.44D-13 5.22D-08. 20 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.36D-15 3.43D-09. 19 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 4.57D-15 5.63D-09. 16 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 3.62D-15 5.28D-09. 9 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 2.80D-15 5.35D-09. 9 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 5.23D-15 4.73D-09. 9 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 8.72D-15 5.66D-09. 6 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 2.95D-15 4.42D-09. 6 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 5.41D-15 5.05D-09. 4 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 2.65D-15 3.59D-09. 4 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 6.80D-15 6.34D-09. 4 vectors produced by pass 17 Test12= 5.48D-14 1.00D-09 XBig12= 5.46D-15 6.11D-09. 3 vectors produced by pass 18 Test12= 5.48D-14 1.00D-09 XBig12= 4.62D-15 4.15D-09. 2 vectors produced by pass 19 Test12= 5.48D-14 1.00D-09 XBig12= 2.23D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 933 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Fri Mar 2 09:54:41 2018, MaxMem= 3087007744 cpu: 176479.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40790 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 375 Leave Link 701 at Fri Mar 2 09:56:49 2018, MaxMem= 3087007744 cpu: 1528.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 09:56:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 10:43:21 2018, MaxMem= 3087007744 cpu: 33472.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40327613D+00-3.31907748D-01 3.16158986D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000353285 -0.000401334 0.000149454 2 6 -0.000072233 -0.000015614 0.000038710 3 6 0.000008300 0.000038231 -0.000000428 4 6 -0.000017831 -0.000057348 0.000081465 5 6 0.000072331 0.000080245 0.000019872 6 6 0.000039377 -0.000015484 0.000103782 7 6 0.000109653 0.000053896 0.000068040 8 8 -0.000104639 -0.000093588 -0.000114563 9 14 -0.000036545 0.000101114 -0.000127861 10 1 -0.000036088 -0.000006408 -0.000012318 11 6 -0.000147130 -0.000762528 0.000399783 12 6 -0.000189212 0.000118885 -0.000013150 13 6 0.000032438 0.000011428 -0.000053727 14 6 0.000075044 -0.000022797 -0.000054315 15 6 0.000043027 -0.000006055 -0.000047479 16 6 0.000137520 -0.000047186 -0.000037218 17 6 0.000103190 -0.000029028 -0.000031322 18 6 0.000144912 -0.000062438 -0.000032004 19 1 -0.000001604 0.000000125 0.000002383 20 1 0.000000195 0.000002729 -0.000002375 21 1 -0.000005404 -0.000002891 0.000007162 22 1 -0.000003080 0.000000659 0.000001597 23 1 -0.000004160 0.000001824 0.000010954 24 1 -0.000009976 0.000051678 -0.000046081 25 1 0.000018508 0.000002557 0.000010808 26 6 -0.000103599 -0.000075121 0.000081176 27 6 -0.000184461 0.000236153 -0.000053985 28 1 -0.000001186 -0.000003621 0.000004138 29 1 0.000004550 0.000000365 -0.000001806 30 1 -0.000004657 0.000005220 -0.000007182 31 1 0.000005240 -0.000004413 -0.000025162 32 1 -0.000033191 0.000033642 -0.000039170 33 1 0.000103696 -0.000114319 0.000183610 34 1 -0.000231008 0.000429241 -0.000588449 35 1 0.000662965 0.000310889 0.000335458 36 1 0.000008734 -0.000004760 0.000005427 37 1 -0.000006324 0.000000096 -0.000002629 38 1 0.000143378 0.000062547 -0.000104089 39 8 -0.000156298 0.000327616 0.000048833 40 1 -0.000011832 -0.000147836 -0.000158235 41 1 0.000000683 0.000003629 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762528 RMS 0.000155059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 10:43:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004082237 Current lowest Hessian eigenvalue = 0.0000030243 Pt150 Step number 1 out of a maximum of 300 Point Number: 150 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.861220 -0.217500 -1.184493 2 6 1.874843 -0.389394 0.639797 3 6 3.002108 -0.745986 1.381327 4 6 0.672897 -0.173762 1.312203 5 6 2.926996 -0.886155 2.758620 6 6 0.593091 -0.323676 2.691058 7 6 1.720333 -0.677786 3.416216 8 8 -1.310062 -0.207414 -2.113945 9 14 -2.628295 0.677613 -1.725432 10 1 -0.411006 0.118366 -1.949884 11 6 2.027781 -1.990473 -1.754291 12 6 3.627009 0.178012 -1.631763 13 6 -2.769380 1.066783 0.087198 14 6 -3.262604 0.127849 0.998303 15 6 -2.338839 2.301238 0.577011 16 6 -3.323755 0.415429 2.354264 17 6 -2.390786 2.592502 1.934292 18 6 -2.885517 1.648618 2.823097 19 1 -3.611728 -0.833973 0.639817 20 1 -1.960436 3.051383 -0.110102 21 1 -3.714128 -0.319524 3.047138 22 1 -2.051286 3.554552 2.296698 23 1 -2.933390 1.874090 3.881273 24 1 3.596475 0.858148 -2.484597 25 1 4.126836 0.707062 -0.820308 26 6 3.236766 -2.000745 -2.691720 27 6 4.306961 -1.137094 -2.027867 28 1 1.663371 -0.788584 4.491643 29 1 3.949429 -0.916801 0.883843 30 1 -0.213471 0.115708 0.757579 31 1 3.586148 -3.016985 -2.880681 32 1 2.962628 -1.564063 -3.656273 33 1 4.679364 -1.652477 -1.139393 34 1 2.209123 -2.630287 -0.887190 35 1 1.109514 -2.325763 -2.237377 36 1 3.811015 -1.159170 3.321148 37 1 -0.351631 -0.153629 3.191875 38 1 5.160463 -0.963587 -2.684724 39 8 -3.918947 -0.249161 -2.123263 40 1 -3.808959 -0.855292 -2.859339 41 1 -2.611854 1.957320 -2.466780 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11306 NET REACTION COORDINATE UP TO THIS POINT = 17.41730 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. Point Number151 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 10:43:23 2018, MaxMem= 3087007744 cpu: 22.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.858390 -0.220544 -1.183097 2 6 0 1.873815 -0.390329 0.641214 3 6 0 3.002258 -0.745186 1.381817 4 6 0 0.672399 -0.175073 1.314620 5 6 0 2.928759 -0.884302 2.759291 6 6 0 0.594220 -0.323954 2.693697 7 6 0 1.722547 -0.676533 3.417940 8 8 0 -1.312842 -0.209217 -2.116469 9 14 0 -2.629014 0.678506 -1.727089 10 1 0 -0.413273 0.114329 -1.950696 11 6 0 2.029838 -1.993100 -1.752016 12 6 0 3.622789 0.180301 -1.631910 13 6 0 -2.768358 1.066888 0.085884 14 6 0 -3.260559 0.127393 0.996999 15 6 0 -2.337519 2.301122 0.575952 16 6 0 -3.320419 0.414216 2.353179 17 6 0 -2.388247 2.591676 1.933453 18 6 0 -2.881976 1.647254 2.822245 19 1 0 -3.610082 -0.834239 0.638390 20 1 0 -1.959965 3.051719 -0.111131 21 1 0 -3.710366 -0.321001 3.046041 22 1 0 -2.048861 3.553699 2.296039 23 1 0 -2.929308 1.872323 3.880554 24 1 0 3.589882 0.860361 -2.484830 25 1 0 4.121924 0.710610 -0.820808 26 6 0 3.237781 -2.000230 -2.690483 27 6 0 4.306324 -1.133009 -2.028248 28 1 0 1.666634 -0.786837 4.493474 29 1 0 3.949168 -0.915631 0.883406 30 1 0 -0.214703 0.113356 0.760566 31 1 0 3.589837 -3.015425 -2.880162 32 1 0 2.960953 -1.564179 -3.654676 33 1 0 4.681742 -1.647173 -1.139854 34 1 0 2.211143 -2.632190 -0.885925 35 1 0 1.113043 -2.328631 -2.235073 36 1 0 3.813528 -1.156336 3.321137 37 1 0 -0.350180 -0.154371 3.195270 38 1 0 5.158719 -0.956995 -2.686348 39 8 0 -3.921896 -0.245082 -2.125230 40 1 0 -3.812593 -0.854089 -2.859293 41 1 0 -2.610403 1.958723 -2.467486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832259 0.000000 3 C 2.857003 1.395636 0.000000 4 C 2.765363 1.393991 2.399538 0.000000 5 C 4.138681 2.417264 1.386431 2.771505 0.000000 6 C 4.079013 2.419599 2.774367 1.389292 2.401742 7 C 4.625572 2.795533 2.405862 2.403795 1.389940 8 O 3.305757 4.218104 5.580802 3.964179 6.497688 9 Si 4.608798 5.198725 6.588128 4.569456 7.311554 10 H 2.421116 3.493343 4.848738 3.453220 5.860923 11 C 1.869497 2.884574 3.510526 3.814723 4.731742 12 C 1.864192 2.924316 3.213120 4.184869 4.571401 13 C 4.967353 4.897106 6.185714 3.858895 6.588732 14 C 5.574721 5.172660 6.335010 3.957338 6.514358 15 C 5.201799 4.998351 6.200213 3.966962 6.530512 16 C 6.303034 5.527946 6.501077 4.167549 6.395570 17 C 5.971214 5.359796 6.363686 4.171980 6.405856 18 C 6.480934 5.614819 6.513279 4.269355 6.338563 19 H 5.796432 5.501836 6.654597 4.385366 6.874386 20 H 5.141659 5.206879 6.424098 4.401624 6.901537 21 H 6.993336 6.080385 6.928845 4.714631 6.669147 22 H 6.451039 5.803550 6.695522 4.719342 6.684846 23 H 7.276174 6.219559 6.948274 4.873207 6.570629 24 H 2.420935 3.779055 4.227770 4.900984 5.566124 25 H 2.474244 2.898891 2.867848 4.152554 4.096888 26 C 2.709652 3.943651 4.267813 5.094431 5.571429 27 C 2.745770 3.687099 3.671449 5.029693 4.987992 28 H 5.707969 3.878150 3.386449 3.386424 2.147056 29 H 3.020750 2.154458 1.083560 3.386972 2.135687 30 H 2.861299 2.151709 3.387017 1.084951 3.856369 31 H 3.699905 4.715501 4.864535 5.845959 6.064828 32 H 3.021540 4.584154 5.102815 5.644555 6.449980 33 H 3.163614 3.554759 3.161182 4.926088 4.342609 34 H 2.455358 2.733475 3.054390 3.639719 4.105811 35 H 2.471078 3.550889 4.377022 4.175200 5.506957 36 H 4.998639 3.395768 2.142001 3.854306 1.082815 37 H 4.904310 3.394854 3.857009 2.140781 3.387377 38 H 3.700581 4.710029 4.609247 6.061865 5.884980 39 O 5.856614 6.423751 7.777750 5.739775 8.437928 40 H 5.947357 6.693568 8.027519 6.164232 8.775832 41 H 5.135073 5.940562 7.323266 5.443731 8.129225 6 7 8 9 10 6 C 0.000000 7 C 1.386348 0.000000 8 O 5.175688 6.329428 0.000000 9 Si 5.562151 6.873394 1.634619 0.000000 10 H 4.772580 5.831762 0.970251 2.297348 0.000000 11 C 4.960989 5.343802 3.806385 5.370568 3.232572 12 C 5.304468 5.463156 4.974633 6.272345 4.049169 13 C 4.476836 5.857503 2.932121 1.859336 3.255987 14 C 4.235778 5.598089 3.687898 2.850129 4.098306 15 C 4.468889 5.781649 3.821112 2.832288 3.856000 16 C 3.998156 5.268298 4.939311 4.146864 5.202382 17 C 4.239573 5.457428 5.040176 4.137362 5.012423 18 C 3.998265 5.191962 5.504503 4.658208 5.587961 19 H 4.707530 6.015622 3.641046 2.974287 4.221699 20 H 5.078000 6.317840 3.882507 2.948066 3.795328 21 H 4.318983 5.457220 5.693165 4.995109 6.002309 22 H 4.709586 5.777287 5.845639 4.978843 5.704312 23 H 4.318277 5.324513 6.550577 5.741170 6.589723 24 H 6.098667 6.379003 5.031539 6.267529 4.106959 25 H 5.085938 5.064401 5.662287 6.811574 4.711710 26 C 6.227978 6.431247 4.923961 6.520969 4.283555 27 C 6.060614 6.045265 5.695279 7.174343 4.882260 28 H 2.145583 1.082620 7.273394 7.700340 6.831210 29 H 3.857837 3.382140 6.098116 7.254546 5.303191 30 H 2.140699 3.382085 3.096335 3.512367 2.718524 31 H 6.876456 6.973039 5.700376 7.324535 5.165671 32 H 6.887774 7.234879 4.739971 6.323999 4.135981 33 H 5.758026 5.520187 6.241516 7.694205 5.451562 34 H 4.555885 4.752534 4.450113 5.924137 3.945208 35 H 5.346090 5.920936 3.223491 4.827413 2.894575 36 H 3.383856 2.147506 7.532878 8.387943 6.875511 37 H 1.082694 2.149054 5.398545 5.487840 5.153362 38 H 7.083804 7.010583 6.539498 8.015226 5.721540 39 O 6.604815 7.922918 2.609316 1.638009 3.531299 40 H 7.108920 8.370959 2.686336 2.243120 3.649487 41 H 6.489841 7.768994 2.550852 1.479016 2.914831 11 12 13 14 15 11 C 0.000000 12 C 2.697331 0.000000 13 C 5.980308 6.677096 0.000000 14 C 6.327864 7.368476 1.398229 0.000000 15 C 6.552373 6.700583 1.396110 2.398830 0.000000 16 C 7.160520 8.008982 2.423093 1.387471 2.772192 17 C 7.356788 7.393180 2.425484 2.776791 1.389174 18 C 7.635571 8.018941 2.799536 2.405166 2.402042 19 H 6.234236 7.648398 2.151290 1.084206 3.384348 20 H 6.637863 6.459486 2.152178 3.386913 1.085369 21 H 7.665977 8.712617 3.402373 2.145217 3.855072 22 H 7.986833 7.679597 3.403923 3.859442 2.147318 23 H 8.441591 8.728126 3.882544 3.386650 3.384446 24 H 3.333616 1.091346 6.861373 7.719386 6.824827 25 H 3.543165 1.090069 6.958808 7.625327 6.797431 26 C 1.529673 2.454287 7.293088 7.768701 7.762423 27 C 2.449174 1.532673 7.704559 8.246117 7.919329 28 H 6.371273 6.502479 6.521679 6.110513 6.396539 29 H 3.433688 2.763043 7.049225 7.285668 7.068555 30 H 3.973435 4.522695 2.808126 3.055050 3.053973 31 H 2.179784 3.431018 8.117225 8.475706 8.680089 32 H 2.161265 2.751876 7.330710 7.950264 7.804651 33 H 2.743538 2.168678 8.023250 8.413998 8.234261 34 H 1.091522 3.234091 6.278776 6.410945 6.867677 35 H 1.089237 3.599635 5.655233 5.967137 6.422060 36 H 5.442298 5.133776 7.663603 7.555943 7.571357 37 H 5.789736 6.260843 4.123995 3.658153 4.103631 38 H 3.425842 2.182742 8.638283 9.253496 8.800655 39 O 6.214338 7.572753 2.817967 3.213163 4.036061 40 H 6.054535 7.606664 3.668058 4.017342 4.892045 41 H 6.136826 6.535568 2.709247 3.972295 3.074771 16 17 18 19 20 16 C 0.000000 17 C 2.405504 0.000000 18 C 1.390193 1.387679 0.000000 19 H 2.140805 3.860954 3.384844 0.000000 20 H 3.857471 2.139016 3.380432 4.287813 0.000000 21 H 1.082894 3.386671 2.147171 2.463789 4.940332 22 H 3.387696 1.082654 2.146045 4.943604 2.460559 23 H 2.147537 2.145091 1.083012 4.277915 4.273657 24 H 8.447345 7.632608 8.406497 8.029051 6.421628 25 H 8.096327 7.314827 7.950078 8.018712 6.555441 26 C 8.618472 8.609215 9.008092 7.702867 7.693621 27 C 8.930735 8.624711 9.106525 8.358810 7.775195 28 H 5.558245 5.866014 5.422883 6.535109 7.006362 29 H 7.534960 7.318923 7.549305 7.563658 7.186572 30 H 3.503199 3.498861 3.703742 3.527246 3.527006 31 H 9.322121 9.505154 9.805222 8.305216 8.676293 32 H 8.914259 8.781359 9.295355 7.883003 7.620936 33 H 8.971354 8.797602 9.152120 8.519235 8.200618 34 H 7.097223 7.509465 7.616037 6.280353 7.092621 35 H 6.944843 7.337919 7.572601 5.726946 6.550013 36 H 7.368634 7.378026 7.275904 7.900055 7.925996 37 H 3.139224 3.645089 3.129695 4.198430 4.878801 38 H 9.958557 9.533747 10.088582 9.378744 8.566049 39 O 4.566464 5.183838 5.398136 2.842873 4.332974 40 H 5.387086 6.072271 6.277151 3.503597 5.122496 41 H 5.111599 4.451769 5.305847 4.294935 2.677708 21 22 23 24 25 21 H 0.000000 22 H 4.282103 0.000000 23 H 2.473284 2.472428 0.000000 24 H 9.234705 7.868049 9.167444 0.000000 25 H 8.795539 7.475057 8.554078 1.753415 0.000000 26 C 9.165384 9.146590 9.808577 2.889506 3.409699 27 C 9.522346 9.002947 9.813273 2.166859 2.211525 28 H 5.587861 6.121591 5.345043 7.423535 6.042548 29 H 7.981167 7.612279 8.004312 3.824689 2.361959 30 H 4.199014 4.190200 4.494148 5.056232 4.654438 31 H 9.781245 10.086692 10.587568 3.895895 4.290384 32 H 9.536855 9.311387 10.162894 2.764504 3.814882 33 H 9.471426 9.173628 9.773404 3.047760 2.444244 34 H 7.474371 8.157068 8.332719 4.081094 3.850927 35 H 7.428729 8.070342 8.449231 4.045587 4.504497 36 H 7.575119 7.589654 7.412932 6.150312 4.553714 37 H 3.367622 4.176591 3.350970 6.986938 6.072626 38 H 10.579482 9.854936 10.795621 2.409282 2.708522 39 O 5.176152 6.122632 6.445003 7.601193 8.204749 40 H 5.930228 7.008338 7.323868 7.607640 8.340279 41 H 6.066799 5.054745 6.356632 6.296843 7.042269 26 27 28 29 30 26 C 0.000000 27 C 1.527224 0.000000 28 H 7.453191 7.044193 0.000000 29 H 3.801987 2.941520 4.273071 0.000000 30 H 5.319458 5.456244 4.276023 4.290889 0.000000 31 H 1.091119 2.186916 7.939510 4.324662 6.125250 32 H 1.093821 2.154345 8.286849 4.689496 5.691510 33 H 2.148051 1.092953 6.447126 2.272752 5.539516 34 H 2.170205 2.818196 5.713121 3.016262 4.016676 35 H 2.197671 3.416040 6.925094 4.445794 4.086571 36 H 6.097804 5.372086 2.473875 2.453339 4.939159 37 H 7.136017 7.065826 2.480501 4.940509 2.453123 38 H 2.185946 1.091171 7.985828 3.769333 6.473063 39 O 7.393310 8.276559 8.679424 8.453116 4.711642 40 H 7.144922 8.166103 9.170039 8.617221 5.194626 41 H 7.065712 7.588995 8.618939 7.906855 4.423243 31 32 33 34 35 31 H 0.000000 32 H 1.761102 0.000000 33 H 2.468409 3.048333 0.000000 34 H 2.454515 3.060858 2.671815 0.000000 35 H 2.649968 2.452434 3.794667 1.765835 0.000000 36 H 6.477836 7.039545 4.571122 4.737632 6.287954 37 H 7.785900 7.737760 6.807496 5.418129 6.029681 38 H 2.595398 2.477198 1.759402 3.838751 4.295641 39 O 8.041819 7.173063 8.772651 6.696890 5.450124 40 H 7.711535 6.856951 8.702825 6.583405 5.179364 41 H 7.959612 6.697781 8.242601 6.842889 5.683262 36 37 38 39 40 36 H 0.000000 37 H 4.284418 0.000000 38 H 6.159477 8.098494 0.000000 39 O 9.504214 6.408830 9.125747 0.000000 40 H 9.820732 7.009681 8.973569 0.960045 0.000000 41 H 9.191226 6.452951 8.301119 2.587259 3.083940 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3667765 0.1909037 0.1392206 Leave Link 202 at Fri Mar 2 10:43:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6460686206 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027462385 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6433223821 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3498 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 392.197 Ang**2 GePol: Cavity volume = 493.869 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147610545 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6285613276 Hartrees. Leave Link 301 at Fri Mar 2 10:43:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40789 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 10:43:27 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 10:43:27 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000074 0.000080 0.000018 Rot= 1.000000 0.000041 -0.000028 -0.000031 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18695812474 Leave Link 401 at Fri Mar 2 10:43:34 2018, MaxMem= 3087007744 cpu: 88.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 6.18D-15 for 1301 385. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-14 for 1216 1152. E= -1403.72408305709 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72408305709 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.94D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1403.72410522461 Delta-E= -0.000022167524 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72410522461 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-01 0.106D+01 Coeff: -0.613D-01 0.106D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.63D-04 DE=-2.22D-05 OVMax= 3.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 1.08D+00 E= -1403.72410603529 Delta-E= -0.000000810678 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72410603529 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 7.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.512D+00 0.551D+00 Coeff: -0.622D-01 0.512D+00 0.551D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=7.68D-05 DE=-8.11D-07 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.10D+00 7.26D-01 E= -1403.72410656899 Delta-E= -0.000000533696 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72410656899 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02-0.567D-01 0.811D-01 0.977D+00 Coeff: -0.135D-02-0.567D-01 0.811D-01 0.977D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=1.71D-05 DE=-5.34D-07 OVMax= 4.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.10D+00 8.24D-01 1.14D+00 E= -1403.72410658711 Delta-E= -0.000000018125 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72410658711 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.543D-01 0.139D-01 0.473D+00 0.565D+00 Coeff: 0.249D-02-0.543D-01 0.139D-01 0.473D+00 0.565D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=5.13D-06 DE=-1.81D-08 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.11D+00 8.28D-01 1.20D+00 8.74D-01 E= -1403.72410659006 Delta-E= -0.000000002949 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72410659006 IErMin= 6 ErrMin= 5.92D-07 ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.130D-01-0.331D-02 0.491D-01 0.204D+00 0.762D+00 Coeff: 0.109D-02-0.130D-01-0.331D-02 0.491D-01 0.204D+00 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=2.47D-06 DE=-2.95D-09 OVMax= 5.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.11D+00 8.36D-01 1.21D+00 9.62D-01 CP: 1.00D+00 E= -1403.72410659036 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72410659036 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-04 0.208D-02-0.273D-02-0.443D-01 0.435D-02 0.304D+00 Coeff-Com: 0.736D+00 Coeff: 0.986D-04 0.208D-02-0.273D-02-0.443D-01 0.435D-02 0.304D+00 Coeff: 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=9.73D-07 DE=-2.98D-10 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.11D+00 8.37D-01 1.22D+00 9.94D-01 CP: 1.11D+00 9.35D-01 E= -1403.72410659041 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72410659041 IErMin= 8 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.246D-02-0.799D-03-0.261D-01-0.219D-01 0.471D-01 Coeff-Com: 0.322D+00 0.677D+00 Coeff: -0.823D-04 0.246D-02-0.799D-03-0.261D-01-0.219D-01 0.471D-01 Coeff: 0.322D+00 0.677D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=2.99D-07 DE=-5.18D-11 OVMax= 7.58D-07 Error on total polarization charges = 0.00964 SCF Done: E(RM062X) = -1403.72410659 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 KE= 1.398791266619D+03 PE=-6.846236160527D+03 EE= 2.271092225990D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 10:56:45 2018, MaxMem= 3087007744 cpu: 9423.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 10:56:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48947461D+02 Leave Link 801 at Fri Mar 2 10:56:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 10:56:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 10:56:46 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 10:56:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 10:56:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40789 LenP2D= 87890. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 10:57:06 2018, MaxMem= 3087007744 cpu: 237.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 10:57:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:00:54 2018, MaxMem= 3087007744 cpu: 2740.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40578161D+00-3.33840370D-01 3.19457088D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253597 -0.000250740 0.000115380 2 6 -0.000035677 -0.000037319 0.000050392 3 6 0.000002909 0.000023977 0.000018791 4 6 -0.000016304 -0.000050489 0.000087990 5 6 0.000060212 0.000064092 0.000024043 6 6 0.000041668 -0.000010503 0.000094433 7 6 0.000076898 0.000045913 0.000062447 8 8 -0.000129834 -0.000082379 -0.000118092 9 14 -0.000060697 0.000069604 -0.000132224 10 1 -0.000010774 -0.000014411 -0.000002325 11 6 0.000070636 -0.000084268 0.000074835 12 6 -0.000150866 0.000073973 -0.000005810 13 6 0.000035352 0.000004186 -0.000046192 14 6 0.000071993 -0.000014647 -0.000045991 15 6 0.000046307 -0.000002852 -0.000036377 16 6 0.000117043 -0.000041775 -0.000039891 17 6 0.000088505 -0.000028788 -0.000030075 18 6 0.000124548 -0.000047839 -0.000032145 19 1 0.000005683 -0.000000801 -0.000004072 20 1 0.000001652 0.000000557 -0.000002619 21 1 0.000012215 -0.000004744 -0.000003616 22 1 0.000007950 -0.000002876 -0.000002034 23 1 0.000013228 -0.000005598 -0.000002324 24 1 -0.000019781 0.000003687 0.000000279 25 1 -0.000016200 0.000010385 -0.000001625 26 6 0.000040430 0.000021050 0.000037395 27 6 -0.000028039 0.000140973 -0.000010612 28 1 0.000010197 0.000006447 0.000005101 29 1 -0.000001069 0.000003382 -0.000000849 30 1 -0.000003165 -0.000008182 0.000010505 31 1 0.000010655 0.000006847 0.000003449 32 1 -0.000002391 -0.000003118 0.000005516 33 1 0.000003268 0.000017705 -0.000003698 34 1 0.000013865 -0.000006339 0.000009011 35 1 0.000005866 -0.000017023 0.000007575 36 1 0.000007164 0.000009506 -0.000000308 37 1 0.000004952 -0.000002061 0.000010240 38 1 -0.000008228 0.000017302 -0.000002233 39 8 -0.000130917 0.000182456 -0.000094679 40 1 -0.000010553 0.000011848 0.000001977 41 1 0.000004894 0.000002858 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253597 RMS 0.000060177 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:00:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 300 Point Number: 151 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.858390 -0.220544 -1.183097 2 6 1.873815 -0.390329 0.641214 3 6 3.002258 -0.745186 1.381817 4 6 0.672399 -0.175073 1.314620 5 6 2.928759 -0.884302 2.759291 6 6 0.594220 -0.323954 2.693697 7 6 1.722547 -0.676533 3.417940 8 8 -1.312842 -0.209217 -2.116469 9 14 -2.629014 0.678506 -1.727089 10 1 -0.413273 0.114329 -1.950696 11 6 2.029838 -1.993100 -1.752016 12 6 3.622789 0.180301 -1.631910 13 6 -2.768358 1.066888 0.085884 14 6 -3.260559 0.127393 0.996999 15 6 -2.337519 2.301122 0.575952 16 6 -3.320419 0.414216 2.353179 17 6 -2.388247 2.591676 1.933453 18 6 -2.881976 1.647254 2.822245 19 1 -3.610082 -0.834239 0.638390 20 1 -1.959965 3.051719 -0.111131 21 1 -3.710366 -0.321001 3.046041 22 1 -2.048861 3.553699 2.296039 23 1 -2.929308 1.872323 3.880554 24 1 3.589882 0.860361 -2.484830 25 1 4.121924 0.710610 -0.820808 26 6 3.237781 -2.000230 -2.690483 27 6 4.306324 -1.133009 -2.028248 28 1 1.666634 -0.786837 4.493474 29 1 3.949168 -0.915631 0.883406 30 1 -0.214703 0.113356 0.760566 31 1 3.589837 -3.015425 -2.880162 32 1 2.960953 -1.564179 -3.654676 33 1 4.681742 -1.647173 -1.139854 34 1 2.211143 -2.632190 -0.885925 35 1 1.113043 -2.328631 -2.235073 36 1 3.813528 -1.156336 3.321137 37 1 -0.350180 -0.154371 3.195270 38 1 5.158719 -0.956995 -2.686348 39 8 -3.921896 -0.245082 -2.125230 40 1 -3.812593 -0.854089 -2.859293 41 1 -2.610403 1.958723 -2.467486 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11310 NET REACTION COORDINATE UP TO THIS POINT = 17.53040 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. Point Number152 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:00:55 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.855451 -0.223345 -1.181783 2 6 0 1.872733 -0.391443 0.642657 3 6 0 3.002355 -0.744518 1.382343 4 6 0 0.671881 -0.176610 1.317189 5 6 0 2.930553 -0.882421 2.760016 6 6 0 0.595423 -0.324278 2.696507 7 6 0 1.724869 -0.675165 3.419809 8 8 0 -1.315734 -0.211087 -2.119083 9 14 0 -2.629752 0.679391 -1.728757 10 1 0 -0.415542 0.109795 -1.951272 11 6 0 2.031829 -1.995701 -1.749737 12 6 0 3.618358 0.182524 -1.632061 13 6 0 -2.767329 1.067023 0.084520 14 6 0 -3.258439 0.126940 0.995626 15 6 0 -2.336162 2.301029 0.574838 16 6 0 -3.316951 0.412974 2.352019 17 6 0 -2.385612 2.590840 1.932556 18 6 0 -2.878290 1.645854 2.821319 19 1 0 -3.608141 -0.834570 0.636858 20 1 0 -1.959377 3.052033 -0.112215 21 1 0 -3.706038 -0.322709 3.044872 22 1 0 -2.046019 3.552718 2.295333 23 1 0 -2.924608 1.870334 3.879800 24 1 0 3.582889 0.862256 -2.485141 25 1 0 4.116483 0.714472 -0.821409 26 6 0 3.238905 -1.999612 -2.689352 27 6 0 4.305474 -1.128886 -2.028525 28 1 0 1.670251 -0.784537 4.495505 29 1 0 3.948868 -0.914488 0.883009 30 1 0 -0.216105 0.110554 0.763862 31 1 0 3.593802 -3.013830 -2.878956 32 1 0 2.959807 -1.564776 -3.653448 33 1 0 4.683401 -1.641562 -1.140326 34 1 0 2.215852 -2.633775 -0.883452 35 1 0 1.115621 -2.334309 -2.231793 36 1 0 3.816209 -1.153080 3.321133 37 1 0 -0.348557 -0.155095 3.198985 38 1 0 5.156666 -0.950554 -2.687558 39 8 0 -3.924826 -0.241031 -2.127200 40 1 0 -3.816430 -0.850887 -2.860686 41 1 0 -2.608800 1.960070 -2.468297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832250 0.000000 3 C 2.856879 1.395651 0.000000 4 C 2.765481 1.393984 2.399556 0.000000 5 C 4.138600 2.417282 1.386418 2.771555 0.000000 6 C 4.079092 2.419572 2.774337 1.389305 2.401747 7 C 4.625564 2.795520 2.405836 2.403820 1.389948 8 O 3.306826 4.222092 5.584839 3.969857 6.502865 9 Si 4.607729 5.200256 6.589924 4.572889 7.314735 10 H 2.420848 3.495127 4.850243 3.456495 5.863197 11 C 1.869472 2.884875 3.509602 3.816357 4.731276 12 C 1.864222 2.924208 3.213332 4.184349 4.571382 13 C 4.963735 4.895796 6.185085 3.859309 6.589725 14 C 5.569173 5.169356 6.332972 3.955119 6.514254 15 C 5.198827 4.996879 6.198966 3.967128 6.530517 16 C 6.296539 5.522845 6.497205 4.162843 6.393419 17 C 5.967023 5.356431 6.360624 4.169619 6.403893 18 C 6.475109 5.609756 6.508956 4.264680 6.335502 19 H 5.790673 5.498761 6.653008 4.383418 6.874926 20 H 5.140524 5.206959 6.423884 4.403504 6.902250 21 H 6.986032 6.074376 6.924194 4.708759 6.666241 22 H 6.447515 5.800376 6.692224 4.717164 6.682264 23 H 7.269943 6.213631 6.942883 4.867411 6.566162 24 H 2.421014 3.778825 4.228023 4.900094 5.566068 25 H 2.474194 2.898440 2.868180 4.151254 4.096719 26 C 2.709581 3.943972 4.267308 5.095617 5.571248 27 C 2.745831 3.687447 3.671496 5.030271 4.988114 28 H 5.707963 3.878139 3.386426 3.386445 2.147060 29 H 3.020503 2.154456 1.083564 3.386977 2.135685 30 H 2.861532 2.151728 3.387056 1.084967 3.856434 31 H 3.699874 4.716010 4.863976 5.847655 6.064719 32 H 3.021285 4.584207 5.102335 5.645249 6.449727 33 H 3.163915 3.555514 3.161402 4.927246 4.342976 34 H 2.455415 2.734007 3.053147 3.642022 4.105229 35 H 2.471040 3.551113 4.375977 4.177061 5.506370 36 H 4.998523 3.395795 2.142005 3.854359 1.082818 37 H 4.904431 3.394820 3.856970 2.140774 3.387368 38 H 3.700569 4.710325 4.609513 6.062201 5.885261 39 O 5.857109 6.427007 7.781788 5.744361 8.443488 40 H 5.948341 6.697095 8.031839 6.168811 8.781519 41 H 5.133415 5.940689 7.323065 5.445932 8.130157 6 7 8 9 10 6 C 0.000000 7 C 1.386339 0.000000 8 O 5.182204 6.335610 0.000000 9 Si 5.567052 6.877884 1.634610 0.000000 10 H 4.776224 5.834898 0.970295 2.297102 0.000000 11 C 4.962459 5.344366 3.811488 5.374653 3.234711 12 C 5.303912 5.462813 4.973670 6.268582 4.047164 13 C 4.479542 5.859967 2.931989 1.859344 3.254480 14 C 4.236608 5.599410 3.686432 2.850038 4.094700 15 C 4.470784 5.783041 3.822200 2.832394 3.856361 16 C 3.996108 5.267273 4.938125 4.146801 5.198885 17 C 4.238881 5.456626 5.040953 4.137445 5.012073 18 C 3.995458 5.189835 5.504306 4.658220 5.585895 19 H 4.708769 6.017576 3.638554 2.974132 4.216982 20 H 5.080885 6.319878 3.884553 2.948227 3.797673 21 H 4.315546 5.455232 5.691436 4.995010 5.997989 22 H 4.708424 5.775728 5.846932 4.978961 5.704895 23 H 4.313598 5.320601 6.550373 5.741184 6.587587 24 H 6.097728 6.378427 5.028177 6.261187 4.103494 25 H 5.084544 5.063481 5.661237 6.807070 4.709722 26 C 6.229142 6.431820 4.926333 6.522341 4.283613 27 C 6.061171 6.045637 5.696362 7.173360 4.881423 28 H 2.145574 1.082621 7.279954 7.705489 6.834567 29 H 3.857812 3.382129 6.101095 7.255344 5.303808 30 H 2.140741 3.382128 3.102258 3.516023 2.722449 31 H 6.878208 6.974002 5.704062 7.327720 5.166476 32 H 6.888473 7.235153 4.739937 6.323282 4.134558 33 H 5.759174 5.521020 6.244506 7.695147 5.451982 34 H 4.558034 4.753448 4.457387 5.930556 3.948626 35 H 5.347800 5.921532 3.229901 4.833555 2.897723 36 H 3.383863 2.147520 7.537913 8.391052 6.877560 37 H 1.082685 2.149030 5.405591 5.493893 5.157500 38 H 7.084159 7.010920 6.539262 8.012761 5.719787 39 O 6.611183 7.929492 2.609276 1.638032 3.531162 40 H 7.115066 8.377439 2.685666 2.243038 3.649107 41 H 6.493111 7.771418 2.551057 1.479019 2.915684 11 12 13 14 15 11 C 0.000000 12 C 2.697330 0.000000 13 C 5.981362 6.671281 0.000000 14 C 6.326892 7.361941 1.398235 0.000000 15 C 6.553235 6.694384 1.396098 2.398817 0.000000 16 C 7.157902 8.001532 2.423101 1.387458 2.772197 17 C 7.355911 7.386077 2.425482 2.776773 1.389184 18 C 7.633134 8.011265 2.799540 2.405154 2.402048 19 H 6.233243 7.642302 2.151302 1.084209 3.384341 20 H 6.640092 6.454079 2.152152 3.386893 1.085364 21 H 7.662264 8.704927 3.402383 2.145212 3.855078 22 H 7.986012 7.672535 3.403918 3.859424 2.147326 23 H 8.438257 8.720076 3.882550 3.386639 3.384456 24 H 3.333845 1.091347 6.853492 7.711044 6.816796 25 H 3.542967 1.090071 6.952113 7.618155 6.789941 26 C 1.529681 2.454295 7.292013 7.766387 7.760916 27 C 2.449195 1.532680 7.701397 8.242292 7.915374 28 H 6.371869 6.502108 6.525119 6.113259 6.398726 29 H 3.431532 2.763739 7.047785 7.283030 7.066549 30 H 3.975889 4.522027 2.808039 3.051194 3.054268 31 H 2.179790 3.431040 8.117854 8.475261 8.679914 32 H 2.161239 2.751863 7.327950 7.946218 7.801932 33 H 2.743653 2.168734 8.021849 8.412058 8.231651 34 H 1.091537 3.234035 6.282115 6.412515 6.870206 35 H 1.089252 3.599697 5.657885 5.967108 6.424822 36 H 5.441300 5.133918 7.664691 7.556261 7.571306 37 H 5.791711 6.260145 4.128429 3.660840 4.107221 38 H 3.425850 2.182735 8.633929 9.248829 8.795368 39 O 6.221180 7.571274 2.818246 3.214268 4.035708 40 H 6.061925 7.606152 3.667864 4.017293 4.891687 41 H 6.140023 6.529660 2.709158 3.972551 3.074290 16 17 18 19 20 16 C 0.000000 17 C 2.405503 0.000000 18 C 1.390201 1.387671 0.000000 19 H 2.140779 3.860938 3.384827 0.000000 20 H 3.857472 2.139033 3.380438 4.287799 0.000000 21 H 1.082895 3.386671 2.147180 2.463760 4.940335 22 H 3.387695 1.082654 2.146036 4.943588 2.460585 23 H 2.147544 2.145089 1.083014 4.277896 4.273671 24 H 8.438469 7.624110 8.397581 8.021035 6.414250 25 H 8.088107 7.306320 7.941271 8.012234 6.548528 26 C 8.614826 8.606362 9.004276 7.700846 7.693041 27 C 8.925685 8.619580 9.100914 8.355609 7.771788 28 H 5.558843 5.866166 5.422077 6.538584 7.008891 29 H 7.530755 7.315361 7.544699 7.561439 7.185479 30 H 3.496991 3.496345 3.698311 3.523536 3.529703 31 H 9.320118 9.503493 9.802743 8.305307 8.676828 32 H 8.909254 8.777590 9.290539 7.878951 7.619293 33 H 8.967900 8.793565 9.147727 8.518175 8.198374 34 H 7.096679 7.509992 7.615171 6.282307 7.096179 35 H 6.943096 7.338768 7.571457 5.726456 6.554456 36 H 7.367067 7.376155 7.273249 7.901124 7.926426 37 H 3.138696 3.646039 3.128194 4.201317 4.883078 38 H 9.952825 9.527481 10.082142 9.374809 8.561026 39 O 4.567345 5.183656 5.398464 2.844749 4.332139 40 H 5.386940 6.071893 6.276862 3.503779 5.122063 41 H 5.111794 4.451425 5.305789 4.295426 2.676800 21 22 23 24 25 21 H 0.000000 22 H 4.282103 0.000000 23 H 2.473292 2.472422 0.000000 24 H 9.225705 7.859778 9.158395 0.000000 25 H 8.787247 7.466334 8.544843 1.753445 0.000000 26 C 9.161089 9.143624 9.804036 2.889690 3.409635 27 C 9.517017 8.997479 9.807023 2.166858 2.211519 28 H 5.587675 6.120719 5.342299 7.422906 6.041577 29 H 7.976305 7.608499 7.998791 3.825597 2.363609 30 H 4.191701 4.188375 4.487971 5.055039 4.652861 31 H 9.778627 10.084662 10.584210 3.896056 4.290331 32 H 9.531197 9.307794 10.157565 2.764716 3.814881 33 H 9.467732 9.168936 9.768156 3.047746 2.444177 34 H 7.472720 8.157261 8.330660 4.081229 3.850586 35 H 7.425505 8.071426 8.447131 4.045939 4.504378 36 H 7.572981 7.586996 7.408897 6.150515 4.553961 37 H 3.365193 4.176822 3.346925 6.985740 6.070939 38 H 10.573669 9.848215 10.788632 2.409155 2.708654 39 O 5.177342 6.122193 6.445335 7.596785 8.202483 40 H 5.930158 7.007897 7.323561 7.604328 8.339072 41 H 6.067128 5.054248 6.356581 6.288282 7.035139 26 27 28 29 30 26 C 0.000000 27 C 1.527228 0.000000 28 H 7.453808 7.044569 0.000000 29 H 3.800435 2.941117 4.273068 0.000000 30 H 5.321144 5.456951 4.276060 4.290909 0.000000 31 H 1.091120 2.186944 7.940559 4.322695 6.127584 32 H 1.093827 2.154343 8.287169 4.688343 5.692606 33 H 2.148081 1.092961 6.447958 2.272017 5.540848 34 H 2.170270 2.818228 5.714066 3.013251 4.019875 35 H 2.197662 3.416069 6.925745 4.443554 4.089596 36 H 6.097198 5.372040 2.473886 2.453359 4.939227 37 H 7.137551 7.066480 2.480473 4.940474 2.453149 38 H 2.185940 1.091171 7.986179 3.769487 6.473401 39 O 7.397814 8.278639 8.686801 8.456356 4.715556 40 H 7.150292 8.169156 9.177234 8.620856 5.198467 41 H 7.065663 7.585660 8.621931 7.905526 4.426347 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.468437 3.048353 0.000000 34 H 2.454633 3.060899 2.671942 0.000000 35 H 2.649897 2.452408 3.794767 1.765845 0.000000 36 H 6.477110 7.039012 4.571133 4.736258 6.286769 37 H 7.788192 7.738753 6.808804 5.420917 6.032092 38 H 2.595436 2.477176 1.759375 3.838805 4.295643 39 O 8.048809 7.174950 8.777072 6.706717 5.458833 40 H 7.719470 6.859701 8.708154 6.593677 5.188562 41 H 7.961193 6.696156 8.240841 6.847803 5.689370 36 37 38 39 40 36 H 0.000000 37 H 4.284410 0.000000 38 H 6.159725 8.098866 0.000000 39 O 9.509984 6.416022 9.126386 0.000000 40 H 9.826667 7.016401 8.975320 0.960039 0.000000 41 H 9.191841 6.457608 8.295919 2.587106 3.084448 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3664894 0.1910265 0.1392384 Leave Link 202 at Fri Mar 2 11:00:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6521622552 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027464499 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6494158053 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.73D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 392.212 Ang**2 GePol: Cavity volume = 493.889 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147631671 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6346526382 Hartrees. Leave Link 301 at Fri Mar 2 11:00:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40788 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 11:00:58 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:00:59 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000092 0.000070 0.000030 Rot= 1.000000 0.000047 -0.000029 -0.000031 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18697349858 Leave Link 401 at Fri Mar 2 11:01:06 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2103 1638. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2985. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 1158 1152. E= -1403.72410269792 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72410269792 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=5.68D-04 OVMax= 9.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1403.72412560389 Delta-E= -0.000022905970 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72412560389 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-01 0.110D+01 Coeff: -0.975D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.57D-04 DE=-2.29D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.09D+00 E= -1403.72412657398 Delta-E= -0.000000970091 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72412657398 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.462D+00 0.595D+00 Coeff: -0.573D-01 0.462D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=5.32D-05 DE=-9.70D-07 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.27D-07 CP: 1.00D+00 1.09D+00 7.64D-01 E= -1403.72412675485 Delta-E= -0.000000180870 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72412675485 IErMin= 4 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.821D-01 0.206D+00 0.874D+00 Coeff: 0.174D-02-0.821D-01 0.206D+00 0.874D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=1.58D-05 DE=-1.81D-07 OVMax= 4.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.10D+00 8.98D-01 1.02D+00 E= -1403.72412677913 Delta-E= -0.000000024279 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72412677913 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.549D-01 0.724D-01 0.391D+00 0.589D+00 Coeff: 0.288D-02-0.549D-01 0.724D-01 0.391D+00 0.589D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=3.08D-06 DE=-2.43D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.72D-08 CP: 1.00D+00 1.10D+00 9.10D-01 1.05D+00 9.07D-01 E= -1403.72412678097 Delta-E= -0.000000001834 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72412678097 IErMin= 6 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-03-0.993D-02-0.139D-02 0.218D-01 0.225D+00 0.764D+00 Coeff: 0.931D-03-0.993D-02-0.139D-02 0.218D-01 0.225D+00 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.19D-06 DE=-1.83D-09 OVMax= 5.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.10D+00 9.17D-01 1.06D+00 9.87D-01 CP: 1.02D+00 E= -1403.72412678122 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72412678122 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.385D-02-0.950D-02-0.441D-01-0.203D-02 0.284D+00 Coeff-Com: 0.767D+00 Coeff: -0.510D-04 0.385D-02-0.950D-02-0.441D-01-0.203D-02 0.284D+00 Coeff: 0.767D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=9.56D-07 DE=-2.58D-10 OVMax= 2.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 1.10D+00 9.17D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.75D-01 E= -1403.72412678112 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72412678122 IErMin= 8 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-04 0.273D-02-0.465D-02-0.242D-01-0.195D-01 0.792D-01 Coeff-Com: 0.369D+00 0.598D+00 Coeff: -0.986D-04 0.273D-02-0.465D-02-0.242D-01-0.195D-01 0.792D-01 Coeff: 0.369D+00 0.598D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.83D-07 DE= 1.00D-10 OVMax= 3.78D-07 Error on total polarization charges = 0.00963 SCF Done: E(RM062X) = -1403.72412678 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791115867D+03 PE=-6.846247300976D+03 EE= 2.271097405690D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 11:14:11 2018, MaxMem= 3087007744 cpu: 9355.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48051962D+02 Leave Link 801 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:14:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40788 LenP2D= 87888. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 11:14:32 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:14:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:18:21 2018, MaxMem= 3087007744 cpu: 2738.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.40971059D+00-3.34267228D-01 3.22200344D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251049 -0.000244045 0.000114199 2 6 -0.000035165 -0.000038001 0.000049124 3 6 0.000002193 0.000022296 0.000017256 4 6 -0.000017557 -0.000052494 0.000086875 5 6 0.000060851 0.000063272 0.000022951 6 6 0.000041697 -0.000011360 0.000093946 7 6 0.000077441 0.000046476 0.000061844 8 8 -0.000121174 -0.000077101 -0.000114139 9 14 -0.000057438 0.000064319 -0.000134546 10 1 -0.000017116 -0.000016128 -0.000003280 11 6 0.000065377 -0.000087379 0.000078068 12 6 -0.000149071 0.000073893 -0.000005508 13 6 0.000034115 0.000003087 -0.000046101 14 6 0.000070421 -0.000015348 -0.000045857 15 6 0.000045404 -0.000002537 -0.000037636 16 6 0.000117283 -0.000042486 -0.000039717 17 6 0.000089348 -0.000028605 -0.000031288 18 6 0.000124153 -0.000046148 -0.000030568 19 1 0.000005608 -0.000001231 -0.000004024 20 1 0.000001464 0.000000731 -0.000002804 21 1 0.000012339 -0.000004580 -0.000003700 22 1 0.000008010 -0.000002696 -0.000001992 23 1 0.000013488 -0.000005651 -0.000002960 24 1 -0.000019443 0.000001458 0.000001693 25 1 -0.000016709 0.000009363 -0.000002592 26 6 0.000037306 0.000021139 0.000037541 27 6 -0.000031572 0.000137870 -0.000008065 28 1 0.000010008 0.000006815 0.000004150 29 1 -0.000001848 0.000003425 -0.000001062 30 1 -0.000002492 -0.000008570 0.000012018 31 1 0.000009289 0.000009583 0.000003577 32 1 -0.000001792 -0.000003776 0.000006033 33 1 0.000002194 0.000018784 -0.000004411 34 1 0.000013210 0.000000978 0.000002806 35 1 0.000013103 -0.000014368 0.000012110 36 1 0.000006048 0.000009583 -0.000001252 37 1 0.000005095 -0.000002248 0.000010399 38 1 -0.000010341 0.000016571 -0.000001341 39 8 -0.000126691 0.000185022 -0.000084204 40 1 -0.000010654 0.000008105 -0.000005741 41 1 0.000004669 0.000001983 -0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251049 RMS 0.000059306 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:18:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 300 Point Number: 152 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.855451 -0.223345 -1.181783 2 6 1.872733 -0.391443 0.642657 3 6 3.002355 -0.744518 1.382343 4 6 0.671881 -0.176610 1.317189 5 6 2.930553 -0.882421 2.760016 6 6 0.595423 -0.324278 2.696507 7 6 1.724869 -0.675165 3.419809 8 8 -1.315734 -0.211087 -2.119083 9 14 -2.629752 0.679391 -1.728757 10 1 -0.415542 0.109795 -1.951272 11 6 2.031829 -1.995701 -1.749737 12 6 3.618358 0.182524 -1.632061 13 6 -2.767329 1.067023 0.084520 14 6 -3.258439 0.126940 0.995626 15 6 -2.336162 2.301029 0.574838 16 6 -3.316951 0.412974 2.352019 17 6 -2.385612 2.590840 1.932556 18 6 -2.878290 1.645854 2.821319 19 1 -3.608141 -0.834570 0.636858 20 1 -1.959377 3.052033 -0.112215 21 1 -3.706038 -0.322709 3.044872 22 1 -2.046019 3.552718 2.295333 23 1 -2.924608 1.870334 3.879800 24 1 3.582889 0.862256 -2.485141 25 1 4.116483 0.714472 -0.821409 26 6 3.238905 -1.999612 -2.689352 27 6 4.305474 -1.128886 -2.028525 28 1 1.670251 -0.784537 4.495505 29 1 3.948868 -0.914488 0.883009 30 1 -0.216105 0.110554 0.763862 31 1 3.593802 -3.013830 -2.878956 32 1 2.959807 -1.564776 -3.653448 33 1 4.683401 -1.641562 -1.140326 34 1 2.215852 -2.633775 -0.883452 35 1 1.115621 -2.334309 -2.231793 36 1 3.816209 -1.153080 3.321133 37 1 -0.348557 -0.155095 3.198985 38 1 5.156666 -0.950554 -2.687558 39 8 -3.924826 -0.241031 -2.127200 40 1 -3.816430 -0.850887 -2.860686 41 1 -2.608800 1.960070 -2.468297 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 17.64685 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. Point Number153 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:18:21 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.852496 -0.226097 -1.180460 2 6 0 1.871629 -0.392559 0.644099 3 6 0 3.002439 -0.743860 1.382841 4 6 0 0.671349 -0.178182 1.319778 5 6 0 2.932366 -0.880544 2.760711 6 6 0 0.596643 -0.324631 2.699335 7 6 0 1.727227 -0.673795 3.421673 8 8 0 -1.318578 -0.212933 -2.121684 9 14 0 -2.630471 0.680247 -1.730444 10 1 0 -0.417796 0.105327 -1.951849 11 6 0 2.033790 -1.998246 -1.747406 12 6 0 3.613913 0.184742 -1.632188 13 6 0 -2.766311 1.067138 0.083133 14 6 0 -3.256317 0.126474 0.994246 15 6 0 -2.334811 2.300923 0.573686 16 6 0 -3.313447 0.411728 2.350851 17 6 0 -2.382951 2.589999 1.931618 18 6 0 -2.874561 1.644455 2.820371 19 1 0 -3.606194 -0.834924 0.635336 20 1 0 -1.958808 3.052330 -0.113348 21 1 0 -3.701660 -0.324416 3.043705 22 1 0 -2.043142 3.551733 2.294574 23 1 0 -2.919835 1.868350 3.879022 24 1 0 3.575906 0.864124 -2.485433 25 1 0 4.111038 0.718313 -0.821989 26 6 0 3.239947 -1.998960 -2.688208 27 6 0 4.304555 -1.124783 -2.028774 28 1 0 1.673927 -0.782212 4.497532 29 1 0 3.948542 -0.913348 0.882562 30 1 0 -0.217540 0.107708 0.767216 31 1 0 3.597654 -3.012197 -2.877762 32 1 0 2.958586 -1.565325 -3.652193 33 1 0 4.684947 -1.635979 -1.140769 34 1 0 2.220625 -2.635207 -0.880906 35 1 0 1.118168 -2.339992 -2.228361 36 1 0 3.818919 -1.149824 3.321075 37 1 0 -0.346908 -0.155862 3.202740 38 1 0 5.154549 -0.944171 -2.688725 39 8 0 -3.927728 -0.237020 -2.129130 40 1 0 -3.820466 -0.847384 -2.862364 41 1 0 -2.607191 1.961362 -2.469164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832237 0.000000 3 C 2.856739 1.395666 0.000000 4 C 2.765609 1.393977 2.399573 0.000000 5 C 4.138508 2.417300 1.386406 2.771605 0.000000 6 C 4.079177 2.419545 2.774304 1.389318 2.401751 7 C 4.625554 2.795508 2.405808 2.403845 1.389955 8 O 3.307836 4.226019 5.588807 3.975510 6.507996 9 Si 4.606618 5.201756 6.591684 4.576327 7.317902 10 H 2.420559 3.496899 4.851730 3.459792 5.865471 11 C 1.869440 2.885104 3.508591 3.817918 4.730731 12 C 1.864252 2.924092 3.213503 4.183838 4.571313 13 C 4.960091 4.894475 6.184451 3.859744 6.590737 14 C 5.563598 5.166027 6.330918 3.952891 6.514160 15 C 5.195805 4.995391 6.197715 3.967318 6.530540 16 C 6.289988 5.517689 6.493293 4.158089 6.391255 17 C 5.962754 5.353018 6.357531 4.167244 6.401925 18 C 6.469210 5.604633 6.504589 4.259961 6.332423 19 H 5.784901 5.495663 6.651397 4.381455 6.875468 20 H 5.139343 5.207036 6.423676 4.405427 6.902991 21 H 6.978674 6.068303 6.919491 4.702820 6.663307 22 H 6.443900 5.797149 6.688891 4.714971 6.679674 23 H 7.263622 6.207621 6.937427 4.861546 6.561653 24 H 2.421091 3.778596 4.228241 4.899234 5.565972 25 H 2.474151 2.897999 2.868486 4.149979 4.096504 26 C 2.709496 3.944247 4.266746 5.096752 5.571012 27 C 2.745882 3.687754 3.671474 5.030809 4.988158 28 H 5.707954 3.878126 3.386402 3.386463 2.147064 29 H 3.020229 2.154450 1.083567 3.386979 2.135682 30 H 2.861802 2.151755 3.387097 1.084980 3.856497 31 H 3.699833 4.716479 4.863370 5.849294 6.064564 32 H 3.020999 4.584210 5.101793 5.645894 6.449415 33 H 3.164194 3.556207 3.161537 4.928330 4.343244 34 H 2.455416 2.734394 3.051717 3.644206 4.104485 35 H 2.471009 3.551229 4.374802 4.178799 5.505647 36 H 4.998391 3.395820 2.142008 3.854410 1.082819 37 H 4.904564 3.394786 3.856929 2.140769 3.387357 38 H 3.700548 4.710580 4.609702 6.062501 5.885449 39 O 5.857566 6.430204 7.785759 5.748908 8.448997 40 H 5.949562 6.700902 8.036449 6.173698 8.787537 41 H 5.131719 5.940806 7.322848 5.448170 8.131095 6 7 8 9 10 6 C 0.000000 7 C 1.386329 0.000000 8 O 5.188716 6.341776 0.000000 9 Si 5.571982 6.882388 1.634596 0.000000 10 H 4.779902 5.838055 0.970330 2.296842 0.000000 11 C 4.963857 5.344860 3.816516 5.378656 3.236833 12 C 5.303345 5.462433 4.972646 6.264783 4.045141 13 C 4.482299 5.862473 2.931848 1.859354 3.252961 14 C 4.237467 5.600763 3.684976 2.849962 4.091103 15 C 4.472733 5.784473 3.823247 2.832493 3.856671 16 C 3.994055 5.266253 4.936929 4.146749 5.195373 17 C 4.238212 5.455838 5.041684 4.137526 5.011661 18 C 3.992645 5.187707 5.504079 4.658239 5.583788 19 H 4.710024 6.019553 3.636100 2.974003 4.212301 20 H 5.083836 6.321964 3.886547 2.948374 3.799951 21 H 4.312076 5.453232 5.689706 4.994927 5.993663 22 H 4.707282 5.774177 5.848165 4.979072 5.705398 23 H 4.308880 5.316658 6.550132 5.741204 6.585401 24 H 6.096800 6.377830 5.024773 6.254833 4.100018 25 H 5.083151 5.062527 5.660137 6.802549 4.707725 26 C 6.230253 6.432342 4.928588 6.523593 4.283612 27 C 6.061672 6.045939 5.697343 7.172288 4.880541 28 H 2.145561 1.082621 7.286507 7.710662 6.837949 29 H 3.857782 3.382117 6.103985 7.256084 5.304385 30 H 2.140770 3.382160 3.108188 3.519707 2.726430 31 H 6.879904 6.974919 5.707614 7.330758 5.167215 32 H 6.889122 7.235375 4.739784 6.322442 4.133062 33 H 5.760231 5.521755 6.247364 7.695970 5.452338 34 H 4.560066 4.754237 4.464627 5.936925 3.952052 35 H 5.349379 5.921997 3.236277 4.839634 2.900901 36 H 3.383868 2.147533 7.542895 8.394143 6.879599 37 H 1.082676 2.149005 5.412660 5.500004 5.161688 38 H 7.084457 7.011177 6.538931 8.010217 5.717995 39 O 6.617528 7.936038 2.609272 1.638049 3.531041 40 H 7.121560 8.384280 2.685252 2.242987 3.648953 41 H 6.496437 7.773878 2.551240 1.479021 2.916493 11 12 13 14 15 11 C 0.000000 12 C 2.697314 0.000000 13 C 5.982343 6.665449 0.000000 14 C 6.325845 7.355380 1.398243 0.000000 15 C 6.554005 6.688154 1.396087 2.398807 0.000000 16 C 7.155182 7.994025 2.423110 1.387448 2.772201 17 C 7.354917 7.378912 2.425483 2.776759 1.389195 18 C 7.630581 8.003520 2.799551 2.405149 2.402056 19 H 6.232190 7.636185 2.151319 1.084211 3.384339 20 H 6.642236 6.448655 2.152128 3.386876 1.085360 21 H 7.658449 8.697174 3.402395 2.145208 3.855085 22 H 7.985064 7.665400 3.403918 3.859411 2.147336 23 H 8.434788 8.711936 3.882561 3.386634 3.384467 24 H 3.334062 1.091344 6.845617 7.702699 6.808757 25 H 3.542746 1.090070 6.945420 7.610973 6.782442 26 C 1.529681 2.454299 7.290845 7.763979 7.759308 27 C 2.449179 1.532685 7.698169 8.238390 7.911348 28 H 6.372401 6.501693 6.528609 6.116048 6.400958 29 H 3.429287 2.764371 7.046324 7.280365 7.064522 30 H 3.978297 4.521405 2.807973 3.047304 3.054584 31 H 2.179787 3.431055 8.118370 8.474704 8.679623 32 H 2.161223 2.751837 7.325092 7.942078 7.799101 33 H 2.743698 2.168786 8.020351 8.410006 8.228946 34 H 1.091535 3.233851 6.285401 6.414045 6.872642 35 H 1.089252 3.599784 5.660452 5.966973 6.427489 36 H 5.440221 5.133995 7.665797 7.556589 7.571274 37 H 5.793621 6.259444 4.132940 3.663581 4.110897 38 H 3.425828 2.182722 8.629519 9.244092 8.790021 39 O 6.227947 7.569754 2.818479 3.215338 4.035313 40 H 6.069590 7.605827 3.667777 4.017475 4.891365 41 H 6.143137 6.523728 2.709091 3.972831 3.073829 16 17 18 19 20 16 C 0.000000 17 C 2.405502 0.000000 18 C 1.390211 1.387665 0.000000 19 H 2.140755 3.860928 3.384817 0.000000 20 H 3.857473 2.139050 3.380447 4.287791 0.000000 21 H 1.082897 3.386672 2.147190 2.463731 4.940338 22 H 3.387695 1.082654 2.146027 4.943578 2.460610 23 H 2.147553 2.145088 1.083014 4.277882 4.273687 24 H 8.429561 7.615574 8.388624 8.013023 6.406879 25 H 8.079844 7.297770 7.932409 8.005748 6.541623 26 C 8.611068 8.603389 9.000340 7.698738 7.692365 27 C 8.920534 8.614351 9.095196 8.352332 7.768322 28 H 5.559464 5.866343 5.421285 6.542096 7.011469 29 H 7.526500 7.311755 7.540040 7.559187 7.184374 30 H 3.490698 3.493795 3.692804 3.519790 3.532450 31 H 9.317992 9.501703 9.800138 8.305288 8.677254 32 H 8.904138 8.773692 9.285601 7.874816 7.617540 33 H 8.964308 8.789404 9.143197 8.516998 8.196055 34 H 7.096057 7.510392 7.614190 6.284253 7.099640 35 H 6.941207 7.339487 7.570165 5.725870 6.558826 36 H 7.365489 7.374283 7.270583 7.902193 7.926884 37 H 3.138189 3.647049 3.126720 4.204240 4.887449 38 H 9.946997 9.521126 10.075602 9.370803 8.555959 39 O 4.568199 5.183440 5.398766 2.846603 4.331264 40 H 5.387025 6.071599 6.276741 3.504280 5.121585 41 H 5.112015 4.451107 5.305760 4.295945 2.675907 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473303 2.472417 0.000000 24 H 9.216669 7.851459 9.149285 0.000000 25 H 8.778902 7.457557 8.535529 1.753475 0.000000 26 C 9.156682 9.140532 9.799362 2.889850 3.409566 27 C 9.511578 8.991907 9.800648 2.166845 2.211511 28 H 5.587498 6.119862 5.339540 7.422247 6.040561 29 H 7.971385 7.604670 7.993199 3.826442 2.365209 30 H 4.184284 4.186521 4.481696 5.053922 4.651343 31 H 9.775885 10.082500 10.580715 3.896185 4.290276 32 H 9.525429 9.304064 10.152101 2.764893 3.814866 33 H 9.463889 9.164121 9.762752 3.047722 2.444112 34 H 7.470997 8.157304 8.328461 4.081252 3.850095 35 H 7.422128 8.072376 8.444865 4.046347 4.504262 36 H 7.570822 7.584333 7.404829 6.150657 4.554146 37 H 3.362747 4.177109 3.342865 6.984566 6.069258 38 H 10.567748 9.841401 10.781524 2.409019 2.708777 39 O 5.178511 6.121721 6.445644 7.592364 8.200185 40 H 5.930369 7.007505 7.323431 7.601161 8.338062 41 H 6.067485 5.053774 6.356560 6.279720 7.028012 26 27 28 29 30 26 C 0.000000 27 C 1.527229 0.000000 28 H 7.454378 7.044872 0.000000 29 H 3.798823 2.940633 4.273065 0.000000 30 H 5.322801 5.457649 4.276081 4.290933 0.000000 31 H 1.091116 2.186966 7.941569 4.320686 6.129875 32 H 1.093833 2.154344 8.287438 4.687119 5.693680 33 H 2.148104 1.092965 6.448689 2.271201 5.542132 34 H 2.170292 2.818111 5.714898 3.010036 4.023001 35 H 2.197659 3.416084 6.926268 4.441190 4.092533 36 H 6.096533 5.371904 2.473900 2.453379 4.939290 37 H 7.139033 7.067082 2.480439 4.940436 2.453158 38 H 2.185929 1.091168 7.986442 3.769548 6.473741 39 O 7.402199 8.280620 8.694160 8.459512 4.719444 40 H 7.155828 8.172379 9.184807 8.624750 5.202608 41 H 7.065489 7.582246 8.624965 7.904155 4.429516 31 32 33 34 35 31 H 0.000000 32 H 1.761133 0.000000 33 H 2.468467 3.048371 0.000000 34 H 2.454743 3.060926 2.671867 0.000000 35 H 2.649798 2.452457 3.794786 1.765842 0.000000 36 H 6.476339 7.038415 4.571039 4.734718 6.285443 37 H 7.790425 7.739702 6.810020 5.423610 6.034379 38 H 2.595456 2.477167 1.759345 3.838715 4.295652 39 O 8.055645 7.176728 8.781350 6.716517 5.467486 40 H 7.727558 6.862566 8.713657 6.604337 5.198071 41 H 7.962621 6.694397 8.238978 6.852650 5.695430 36 37 38 39 40 36 H 0.000000 37 H 4.284399 0.000000 38 H 6.159862 8.099187 0.000000 39 O 9.515697 6.423215 9.126936 0.000000 40 H 9.832934 7.023482 8.977216 0.960043 0.000000 41 H 9.192455 6.462353 8.290654 2.586952 3.084752 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3662053 0.1911523 0.1392582 Leave Link 202 at Fri Mar 2 11:18:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6656073701 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027466729 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6628606972 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3508 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 392.230 Ang**2 GePol: Cavity volume = 493.910 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147650087 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6480956885 Hartrees. Leave Link 301 at Fri Mar 2 11:18:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87884. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 11:18:25 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:18:25 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000091 0.000071 0.000029 Rot= 1.000000 0.000047 -0.000030 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18699258244 Leave Link 401 at Fri Mar 2 11:18:32 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1822 121. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 1173 1153. E= -1403.72412276213 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72412276213 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.90D-04 OVMax= 9.69D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72414559466 Delta-E= -0.000022832532 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72414559466 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-01 0.110D+01 Coeff: -0.975D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.57D-04 DE=-2.28D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.09D+00 E= -1403.72414656399 Delta-E= -0.000000969331 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72414656399 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.461D+00 0.596D+00 Coeff: -0.570D-01 0.461D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=5.23D-05 DE=-9.69D-07 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.24D-07 CP: 1.00D+00 1.09D+00 7.67D-01 E= -1403.72414674222 Delta-E= -0.000000178230 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72414674222 IErMin= 4 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.832D-01 0.207D+00 0.874D+00 Coeff: 0.188D-02-0.832D-01 0.207D+00 0.874D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.55D-05 DE=-1.78D-07 OVMax= 4.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.10D+00 9.03D-01 1.01D+00 E= -1403.72414676636 Delta-E= -0.000000024142 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72414676636 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.548D-01 0.729D-01 0.389D+00 0.590D+00 Coeff: 0.287D-02-0.548D-01 0.729D-01 0.389D+00 0.590D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=3.01D-06 DE=-2.41D-08 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.10D+00 9.15D-01 1.05D+00 9.10D-01 E= -1403.72414676808 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72414676808 IErMin= 6 ErrMin= 4.89D-07 ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-03-0.959D-02-0.179D-02 0.193D-01 0.227D+00 0.765D+00 Coeff: 0.910D-03-0.959D-02-0.179D-02 0.193D-01 0.227D+00 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=2.16D-06 DE=-1.72D-09 OVMax= 5.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.10D+00 9.22D-01 1.06D+00 9.92D-01 CP: 1.01D+00 E= -1403.72414676827 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72414676827 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.390D-02-0.964D-02-0.444D-01-0.530D-03 0.286D+00 Coeff-Com: 0.765D+00 Coeff: -0.545D-04 0.390D-02-0.964D-02-0.444D-01-0.530D-03 0.286D+00 Coeff: 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=9.35D-07 DE=-1.89D-10 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.50D-09 CP: 1.00D+00 1.10D+00 9.22D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.74D-01 E= -1403.72414676817 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72414676827 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-04 0.272D-02-0.468D-02-0.240D-01-0.188D-01 0.800D-01 Coeff-Com: 0.367D+00 0.598D+00 Coeff: -0.983D-04 0.272D-02-0.468D-02-0.240D-01-0.188D-01 0.800D-01 Coeff: 0.367D+00 0.598D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=1.78D-07 DE= 1.07D-10 OVMax= 3.77D-07 Error on total polarization charges = 0.00963 SCF Done: E(RM062X) = -1403.72414677 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791076216D+03 PE=-6.846273389184D+03 EE= 2.271110070511D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 9430.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47117532D+02 Leave Link 801 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:31:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:31:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40787 LenP2D= 87884. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 11:32:06 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:32:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:35:54 2018, MaxMem= 3087007744 cpu: 2735.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41340638D+00-3.34499589D-01 3.24632739D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249423 -0.000238775 0.000113722 2 6 -0.000036044 -0.000036924 0.000049904 3 6 0.000001418 0.000022525 0.000016870 4 6 -0.000017533 -0.000052479 0.000087702 5 6 0.000060410 0.000062593 0.000021713 6 6 0.000042219 -0.000012429 0.000093936 7 6 0.000077522 0.000045708 0.000060966 8 8 -0.000117958 -0.000075778 -0.000113220 9 14 -0.000055786 0.000061845 -0.000133387 10 1 -0.000017227 -0.000016156 -0.000003223 11 6 0.000064946 -0.000083875 0.000078773 12 6 -0.000148254 0.000072823 -0.000004938 13 6 0.000033588 0.000002650 -0.000045776 14 6 0.000070580 -0.000015203 -0.000045364 15 6 0.000044911 -0.000003218 -0.000037942 16 6 0.000117202 -0.000041741 -0.000040064 17 6 0.000088665 -0.000028709 -0.000032307 18 6 0.000124919 -0.000046224 -0.000032113 19 1 0.000005650 -0.000001186 -0.000003939 20 1 0.000001416 0.000000566 -0.000002789 21 1 0.000012434 -0.000004521 -0.000003806 22 1 0.000007989 -0.000002785 -0.000002269 23 1 0.000013504 -0.000005612 -0.000003130 24 1 -0.000019349 0.000001531 0.000001648 25 1 -0.000016721 0.000009160 -0.000002535 26 6 0.000034786 0.000021453 0.000037636 27 6 -0.000033357 0.000136145 -0.000007954 28 1 0.000010205 0.000006728 0.000004039 29 1 -0.000001943 0.000003430 -0.000001110 30 1 -0.000002382 -0.000008539 0.000011968 31 1 0.000008917 0.000009871 0.000003476 32 1 -0.000002078 -0.000003717 0.000006323 33 1 0.000002075 0.000018599 -0.000004376 34 1 0.000011529 -0.000000270 0.000003207 35 1 0.000012702 -0.000013072 0.000011210 36 1 0.000006052 0.000009571 -0.000001448 37 1 0.000005317 -0.000002385 0.000010308 38 1 -0.000010321 0.000016400 -0.000001396 39 8 -0.000124088 0.000180420 -0.000083137 40 1 -0.000011026 0.000009847 -0.000005310 41 1 0.000004533 0.000001739 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249423 RMS 0.000058648 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:35:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 300 Point Number: 153 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.852496 -0.226097 -1.180460 2 6 1.871629 -0.392559 0.644099 3 6 3.002439 -0.743860 1.382841 4 6 0.671349 -0.178182 1.319778 5 6 2.932366 -0.880544 2.760711 6 6 0.596643 -0.324631 2.699335 7 6 1.727227 -0.673795 3.421673 8 8 -1.318578 -0.212933 -2.121684 9 14 -2.630471 0.680247 -1.730444 10 1 -0.417796 0.105327 -1.951849 11 6 2.033790 -1.998246 -1.747406 12 6 3.613913 0.184742 -1.632188 13 6 -2.766311 1.067138 0.083133 14 6 -3.256317 0.126474 0.994246 15 6 -2.334811 2.300923 0.573686 16 6 -3.313447 0.411728 2.350851 17 6 -2.382951 2.589999 1.931618 18 6 -2.874561 1.644455 2.820371 19 1 -3.606194 -0.834924 0.635336 20 1 -1.958808 3.052330 -0.113348 21 1 -3.701660 -0.324416 3.043705 22 1 -2.043142 3.551733 2.294574 23 1 -2.919835 1.868350 3.879022 24 1 3.575906 0.864124 -2.485433 25 1 4.111038 0.718313 -0.821989 26 6 3.239947 -1.998960 -2.688208 27 6 4.304555 -1.124783 -2.028774 28 1 1.673927 -0.782212 4.497532 29 1 3.948542 -0.913348 0.882562 30 1 -0.217540 0.107708 0.767216 31 1 3.597654 -3.012197 -2.877762 32 1 2.958586 -1.565325 -3.652193 33 1 4.684947 -1.635979 -1.140769 34 1 2.220625 -2.635207 -0.880906 35 1 1.118168 -2.339992 -2.228361 36 1 3.818919 -1.149824 3.321075 37 1 -0.346908 -0.155862 3.202740 38 1 5.154549 -0.944171 -2.688725 39 8 -3.927728 -0.237020 -2.129130 40 1 -3.820466 -0.847384 -2.862364 41 1 -2.607191 1.961362 -2.469164 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 17.76330 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. Point Number154 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:35:54 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.849528 -0.228811 -1.179116 2 6 0 1.870510 -0.393660 0.645557 3 6 0 3.002518 -0.743188 1.383330 4 6 0 0.670812 -0.179761 1.322404 5 6 0 2.934196 -0.878668 2.761394 6 6 0 0.597880 -0.325010 2.702195 7 6 0 1.729614 -0.672444 3.423545 8 8 0 -1.321391 -0.214768 -2.124293 9 14 0 -2.631175 0.681078 -1.732141 10 1 0 -0.420041 0.100884 -1.952415 11 6 0 2.035678 -2.000730 -1.745087 12 6 0 3.609448 0.186957 -1.632297 13 6 0 -2.765288 1.067234 0.081729 14 6 0 -3.254176 0.125992 0.992857 15 6 0 -2.333456 2.300804 0.572501 16 6 0 -3.309907 0.410478 2.349670 17 6 0 -2.380270 2.589154 1.930644 18 6 0 -2.870792 1.643055 2.819396 19 1 0 -3.604222 -0.835299 0.633819 20 1 0 -1.958247 3.052610 -0.114523 21 1 0 -3.697230 -0.326126 3.042536 22 1 0 -2.040245 3.550749 2.293767 23 1 0 -2.915004 1.866369 3.878215 24 1 0 3.568917 0.865980 -2.485708 25 1 0 4.105582 0.722136 -0.822553 26 6 0 3.240928 -1.998288 -2.687049 27 6 0 4.303580 -1.120690 -2.029006 28 1 0 1.677651 -0.779915 4.499564 29 1 0 3.948203 -0.912182 0.882090 30 1 0 -0.218992 0.104857 0.770634 31 1 0 3.601418 -3.010544 -2.876550 32 1 0 2.957332 -1.565860 -3.650927 33 1 0 4.686420 -1.630407 -1.141198 34 1 0 2.225231 -2.636623 -0.878395 35 1 0 1.120651 -2.345525 -2.225000 36 1 0 3.821657 -1.146567 3.320983 37 1 0 -0.345234 -0.156669 3.206543 38 1 0 5.152375 -0.937824 -2.689876 39 8 0 -3.930604 -0.233047 -2.131036 40 1 0 -3.824596 -0.843708 -2.864208 41 1 0 -2.605586 1.962614 -2.470059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832225 0.000000 3 C 2.856589 1.395679 0.000000 4 C 2.765752 1.393970 2.399587 0.000000 5 C 4.138409 2.417317 1.386392 2.771654 0.000000 6 C 4.079271 2.419517 2.774268 1.389331 2.401752 7 C 4.625547 2.795495 2.405778 2.403870 1.389961 8 O 3.308819 4.229930 5.592749 3.981183 6.513119 9 Si 4.605479 5.203237 6.593420 4.579782 7.321066 10 H 2.420256 3.498666 4.853202 3.463115 5.867744 11 C 1.869405 2.885331 3.507590 3.819463 4.730193 12 C 1.864284 2.923977 3.213649 4.183340 4.571219 13 C 4.956409 4.893132 6.183800 3.860188 6.591756 14 C 5.557980 5.162660 6.328836 3.950647 6.514062 15 C 5.192733 4.993877 6.196447 3.967516 6.530578 16 C 6.283374 5.512473 6.489335 4.153285 6.389072 17 C 5.958417 5.349557 6.354405 4.164847 6.399960 18 C 6.463235 5.599440 6.500170 4.255185 6.329323 19 H 5.779096 5.492529 6.649756 4.379473 6.875998 20 H 5.138116 5.207099 6.423460 4.407372 6.903755 21 H 6.971252 6.062162 6.914733 4.696815 6.660342 22 H 6.440211 5.793873 6.685526 4.712757 6.677086 23 H 7.257213 6.201529 6.931905 4.855604 6.557107 24 H 2.421167 3.778373 4.228438 4.898399 5.565855 25 H 2.474109 2.897567 2.868771 4.148724 4.096266 26 C 2.709411 3.944508 4.266158 5.097868 5.570742 27 C 2.745930 3.688047 3.671418 5.031333 4.988158 28 H 5.707948 3.878113 3.386375 3.386481 2.147066 29 H 3.019934 2.154442 1.083568 3.386977 2.135677 30 H 2.862103 2.151786 3.387138 1.084992 3.856558 31 H 3.699789 4.716923 4.862732 5.850898 6.064362 32 H 3.020725 4.584213 5.101232 5.646545 6.449079 33 H 3.164469 3.556879 3.161633 4.929383 4.343458 34 H 2.455432 2.734801 3.050356 3.646355 4.103790 35 H 2.470954 3.551361 4.373666 4.180546 5.504974 36 H 4.998246 3.395843 2.142009 3.854459 1.082819 37 H 4.904711 3.394751 3.856884 2.140761 3.387344 38 H 3.700526 4.710824 4.609856 6.062793 5.885589 39 O 5.857995 6.433366 7.789685 5.753444 8.454477 40 H 5.950910 6.704866 8.041217 6.178774 8.793741 41 H 5.130002 5.940920 7.322623 5.450443 8.132045 6 7 8 9 10 6 C 0.000000 7 C 1.386318 0.000000 8 O 5.195262 6.347961 0.000000 9 Si 5.576947 6.886915 1.634582 0.000000 10 H 4.783613 5.841233 0.970366 2.296575 0.000000 11 C 4.965242 5.345352 3.821436 5.382544 3.238877 12 C 5.302781 5.462041 4.971581 6.260950 4.043102 13 C 4.485096 5.865011 2.931707 1.859362 3.251424 14 C 4.238345 5.602133 3.683531 2.849888 4.087491 15 C 4.474732 5.785948 3.824275 2.832582 3.856943 16 C 3.991994 5.265235 4.935735 4.146695 5.191831 17 C 4.237573 5.455082 5.042393 4.137596 5.011201 18 C 3.989824 5.185582 5.503837 4.658251 5.581636 19 H 4.711287 6.021535 3.633670 2.973884 4.207618 20 H 5.086846 6.324102 3.888512 2.948505 3.802185 21 H 4.308573 5.451214 5.687982 4.994845 5.989311 22 H 4.706169 5.772659 5.849370 4.979170 5.705847 23 H 4.304128 5.312699 6.549874 5.741217 6.583163 24 H 6.095889 6.377230 5.021330 6.248455 4.096531 25 H 5.081766 5.061564 5.659006 6.798009 4.705721 26 C 6.231334 6.432830 4.930760 6.524757 4.283563 27 C 6.062144 6.046201 5.698252 7.171145 4.879622 28 H 2.145549 1.082620 7.293088 7.715869 6.841357 29 H 3.857748 3.382101 6.106828 7.256782 5.304930 30 H 2.140793 3.382188 3.114169 3.523427 2.730464 31 H 6.881550 6.975784 5.711068 7.333687 5.167896 32 H 6.889767 7.235582 4.739570 6.321541 4.131540 33 H 5.761241 5.522434 6.250144 7.696712 5.452650 34 H 4.562066 4.755031 4.471707 5.943122 3.955367 35 H 5.350983 5.922508 3.242505 4.845558 2.903955 36 H 3.383872 2.147547 7.547862 8.397225 6.881633 37 H 1.082667 2.148978 5.419785 5.506173 5.165925 38 H 7.084730 7.011394 6.538527 8.007606 5.716169 39 O 6.623877 7.942576 2.609286 1.638066 3.530930 40 H 7.128267 8.391330 2.684972 2.242946 3.648920 41 H 6.499818 7.776378 2.551412 1.479024 2.917293 11 12 13 14 15 11 C 0.000000 12 C 2.697304 0.000000 13 C 5.983222 6.659582 0.000000 14 C 6.324701 7.348775 1.398250 0.000000 15 C 6.554674 6.681886 1.396076 2.398797 0.000000 16 C 7.152360 7.986458 2.423117 1.387436 2.772204 17 C 7.353818 7.371691 2.425483 2.776746 1.389205 18 C 7.627918 7.995706 2.799558 2.405142 2.402062 19 H 6.231043 7.630028 2.151336 1.084214 3.384338 20 H 6.644278 6.443201 2.152103 3.386859 1.085356 21 H 7.654534 8.689354 3.402404 2.145202 3.855089 22 H 7.984010 7.658206 3.403916 3.859398 2.147345 23 H 8.431207 8.703715 3.882569 3.386627 3.384476 24 H 3.334272 1.091341 6.837718 7.694322 6.800689 25 H 3.542537 1.090070 6.938708 7.603758 6.774923 26 C 1.529681 2.454303 7.289595 7.761485 7.757617 27 C 2.449175 1.532690 7.694876 8.234413 7.907257 28 H 6.372931 6.501262 6.532147 6.118871 6.403252 29 H 3.427061 2.764960 7.044830 7.277660 7.062462 30 H 3.980690 4.520816 2.807914 3.043381 3.054897 31 H 2.179787 3.431070 8.118783 8.474039 8.679234 32 H 2.161199 2.751816 7.322177 7.937879 7.796209 33 H 2.743766 2.168838 8.018776 8.407865 8.226168 34 H 1.091534 3.233733 6.288535 6.415413 6.874948 35 H 1.089254 3.599843 5.662901 5.966751 6.430027 36 H 5.439153 5.134034 7.666911 7.556916 7.571257 37 H 5.795511 6.258751 4.137519 3.666366 4.114654 38 H 3.425813 2.182711 8.625047 9.239282 8.784616 39 O 6.234596 7.568192 2.818692 3.216392 4.034897 40 H 6.077331 7.605583 3.667749 4.017792 4.891056 41 H 6.146138 6.517780 2.709028 3.973115 3.073369 16 17 18 19 20 16 C 0.000000 17 C 2.405501 0.000000 18 C 1.390220 1.387658 0.000000 19 H 2.140730 3.860918 3.384805 0.000000 20 H 3.857473 2.139067 3.380454 4.287783 0.000000 21 H 1.082898 3.386671 2.147199 2.463701 4.940339 22 H 3.387694 1.082654 2.146018 4.943568 2.460635 23 H 2.147561 2.145085 1.083015 4.277866 4.273700 24 H 8.420605 7.606992 8.379608 8.004981 6.399485 25 H 8.071531 7.289179 7.923489 7.999231 6.534710 26 C 8.607214 8.600325 8.996302 7.696544 7.691611 27 C 8.915294 8.609044 9.089384 8.348977 7.764802 28 H 5.560110 5.866575 5.420524 6.545627 7.014115 29 H 7.522193 7.308105 7.535322 7.556895 7.183242 30 H 3.484324 3.491200 3.687210 3.516019 3.535217 31 H 9.315749 9.499807 9.797412 8.305157 8.677586 32 H 8.898953 8.769725 9.280584 7.870626 7.615729 33 H 8.960615 8.785159 9.138562 8.515728 8.193675 34 H 7.095278 7.510665 7.613064 6.286022 7.102982 35 H 6.939237 7.340088 7.568773 5.725212 6.563047 36 H 7.363901 7.372418 7.267905 7.903253 7.927363 37 H 3.137702 3.648127 3.125272 4.207189 4.891907 38 H 9.941085 9.514701 10.068973 9.366720 8.550845 39 O 4.569039 5.183204 5.399050 2.848449 4.330365 40 H 5.387245 6.071345 6.276711 3.504973 5.121067 41 H 5.112239 4.450788 5.305732 4.296470 2.675012 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473312 2.472411 0.000000 24 H 9.207579 7.843090 9.140106 0.000000 25 H 8.770499 7.448737 8.526143 1.753507 0.000000 26 C 9.152176 9.137348 9.794579 2.890008 3.409499 27 C 9.506043 8.986258 9.794169 2.166833 2.211502 28 H 5.587326 6.119064 5.336794 7.421583 6.039531 29 H 7.966407 7.600796 7.987535 3.827243 2.366764 30 H 4.176772 4.184622 4.475317 5.052854 4.649862 31 H 9.773022 10.080233 10.577093 3.896313 4.290220 32 H 9.519589 9.300260 10.146551 2.765071 3.814853 33 H 9.459935 9.159224 9.757233 3.047699 2.444047 34 H 7.469112 8.157234 8.326121 4.081321 3.849688 35 H 7.418686 8.073201 8.442500 4.046695 4.504133 36 H 7.568640 7.581678 7.400736 6.150764 4.554290 37 H 3.360282 4.177460 3.338794 6.983417 6.067592 38 H 10.561735 9.834519 10.774318 2.408886 2.708900 39 O 5.179670 6.121230 6.445937 7.587916 8.197853 40 H 5.930746 7.007130 7.323398 7.598048 8.337143 41 H 6.067844 5.053298 6.356540 6.271151 7.020886 26 27 28 29 30 26 C 0.000000 27 C 1.527229 0.000000 28 H 7.454910 7.045131 0.000000 29 H 3.797186 2.940111 4.273057 0.000000 30 H 5.324457 5.458353 4.276096 4.290956 0.000000 31 H 1.091112 2.186987 7.942522 4.318653 6.132146 32 H 1.093838 2.154342 8.287690 4.685869 5.694781 33 H 2.148125 1.092969 6.449359 2.270354 5.543403 34 H 2.170333 2.818066 5.715737 3.006931 4.026069 35 H 2.197643 3.416090 6.926843 4.438866 4.095466 36 H 6.095829 5.371714 2.473913 2.453396 4.939351 37 H 7.140487 7.067658 2.480404 4.940393 2.453158 38 H 2.185914 1.091165 7.986657 3.769567 6.474095 39 O 7.406491 8.282519 8.701520 8.462609 4.723339 40 H 7.161430 8.175667 9.192603 8.628780 5.206941 41 H 7.065236 7.578778 8.628050 7.902753 4.432740 31 32 33 34 35 31 H 0.000000 32 H 1.761141 0.000000 33 H 2.468493 3.048385 0.000000 34 H 2.454859 3.060954 2.671889 0.000000 35 H 2.649711 2.452455 3.794829 1.765837 0.000000 36 H 6.475518 7.037783 4.570884 4.733246 6.284175 37 H 7.792605 7.740649 6.811189 5.426249 6.036685 38 H 2.595474 2.477148 1.759315 3.838692 4.295640 39 O 8.062359 7.178448 8.785528 6.726113 5.476000 40 H 7.735697 6.865492 8.719235 6.615013 5.207640 41 H 7.963946 6.692580 8.237052 6.857344 5.701312 36 37 38 39 40 36 H 0.000000 37 H 4.284387 0.000000 38 H 6.159937 8.099486 0.000000 39 O 9.521375 6.430433 9.127405 0.000000 40 H 9.839385 7.030790 8.979157 0.960045 0.000000 41 H 9.193075 6.467176 8.285337 2.586800 3.084929 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3659213 0.1912810 0.1392795 Leave Link 202 at Fri Mar 2 11:35:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.6835393458 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027469139 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.6807924319 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3505 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 392.253 Ang**2 GePol: Cavity volume = 493.934 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147666583 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6660257736 Hartrees. Leave Link 301 at Fri Mar 2 11:35:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40783 LenP2D= 87879. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 847 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 11:35:58 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:35:58 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000089 0.000072 0.000028 Rot= 1.000000 0.000047 -0.000030 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18701263293 Leave Link 401 at Fri Mar 2 11:36:05 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 2294 84. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-14 for 1159 1153. E= -1403.72414278236 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72414278236 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.07D-04 OVMax= 9.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72416541211 Delta-E= -0.000022629757 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72416541211 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-01 0.110D+01 Coeff: -0.971D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=1.56D-04 DE=-2.26D-05 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.08D+00 E= -1403.72416637260 Delta-E= -0.000000960484 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72416637260 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.461D+00 0.596D+00 Coeff: -0.569D-01 0.461D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=5.24D-05 DE=-9.60D-07 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.22D-07 CP: 1.00D+00 1.09D+00 7.68D-01 E= -1403.72416654982 Delta-E= -0.000000177219 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72416654982 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.838D-01 0.206D+00 0.875D+00 Coeff: 0.192D-02-0.838D-01 0.206D+00 0.875D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=1.54D-05 DE=-1.77D-07 OVMax= 4.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.09D+00 9.04D-01 1.02D+00 E= -1403.72416657385 Delta-E= -0.000000024038 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72416657385 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.549D-01 0.725D-01 0.389D+00 0.591D+00 Coeff: 0.288D-02-0.549D-01 0.725D-01 0.389D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=2.99D-06 DE=-2.40D-08 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 1.10D+00 9.16D-01 1.05D+00 9.09D-01 E= -1403.72416657545 Delta-E= -0.000000001593 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72416657545 IErMin= 6 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-03-0.949D-02-0.196D-02 0.185D-01 0.227D+00 0.766D+00 Coeff: 0.902D-03-0.949D-02-0.196D-02 0.185D-01 0.227D+00 0.766D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.14D-06 DE=-1.59D-09 OVMax= 5.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-08 CP: 1.00D+00 1.10D+00 9.22D-01 1.06D+00 9.92D-01 CP: 1.01D+00 E= -1403.72416657571 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72416657571 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.394D-02-0.965D-02-0.446D-01-0.284D-03 0.287D+00 Coeff-Com: 0.763D+00 Coeff: -0.563D-04 0.394D-02-0.965D-02-0.446D-01-0.284D-03 0.287D+00 Coeff: 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=9.18D-07 DE=-2.65D-10 OVMax= 2.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 1.10D+00 9.23D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.73D-01 E= -1403.72416657580 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72416657580 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-04 0.272D-02-0.467D-02-0.240D-01-0.186D-01 0.809D-01 Coeff-Com: 0.367D+00 0.597D+00 Coeff: -0.982D-04 0.272D-02-0.467D-02-0.240D-01-0.186D-01 0.809D-01 Coeff: 0.367D+00 0.597D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=1.75D-07 DE=-8.96D-11 OVMax= 3.76D-07 Error on total polarization charges = 0.00963 SCF Done: E(RM062X) = -1403.72416658 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791073168D+03 PE=-6.846308557541D+03 EE= 2.271127292023D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 11:49:14 2018, MaxMem= 3087007744 cpu: 9385.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:49:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46164647D+02 Leave Link 801 at Fri Mar 2 11:49:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:49:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:49:14 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:49:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:49:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40783 LenP2D= 87879. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 11:49:35 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:49:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:53:23 2018, MaxMem= 3087007744 cpu: 2736.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41696717D+00-3.34617512D-01 3.26924487D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000248598 -0.000232956 0.000114471 2 6 -0.000036081 -0.000036162 0.000050101 3 6 0.000001369 0.000022732 0.000016519 4 6 -0.000017329 -0.000052201 0.000088033 5 6 0.000060450 0.000061923 0.000021386 6 6 0.000042498 -0.000013126 0.000094317 7 6 0.000077806 0.000044547 0.000060756 8 8 -0.000115584 -0.000074375 -0.000112358 9 14 -0.000054546 0.000059521 -0.000133412 10 1 -0.000017539 -0.000016151 -0.000003275 11 6 0.000062134 -0.000080829 0.000077272 12 6 -0.000147600 0.000072142 -0.000004342 13 6 0.000033656 0.000001892 -0.000045903 14 6 0.000070793 -0.000015630 -0.000045168 15 6 0.000044719 -0.000003694 -0.000038495 16 6 0.000117455 -0.000041670 -0.000040077 17 6 0.000088571 -0.000028669 -0.000033145 18 6 0.000125207 -0.000045951 -0.000032639 19 1 0.000005694 -0.000001249 -0.000003862 20 1 0.000001383 0.000000514 -0.000002864 21 1 0.000012473 -0.000004478 -0.000003808 22 1 0.000007963 -0.000002768 -0.000002381 23 1 0.000013533 -0.000005563 -0.000003232 24 1 -0.000019242 0.000001497 0.000001650 25 1 -0.000016536 0.000009071 -0.000002406 26 6 0.000032449 0.000022055 0.000037581 27 6 -0.000034926 0.000134601 -0.000007267 28 1 0.000010213 0.000006546 0.000004080 29 1 -0.000001969 0.000003475 -0.000001139 30 1 -0.000002505 -0.000008279 0.000011543 31 1 0.000008642 0.000009736 0.000003485 32 1 -0.000002171 -0.000003568 0.000006142 33 1 0.000001807 0.000018373 -0.000004251 34 1 0.000011133 -0.000000580 0.000003512 35 1 0.000012203 -0.000012892 0.000010648 36 1 0.000006056 0.000009476 -0.000001500 37 1 0.000005378 -0.000002472 0.000010355 38 1 -0.000010397 0.000016112 -0.000001268 39 8 -0.000121879 0.000177093 -0.000082072 40 1 -0.000011151 0.000010386 -0.000005099 41 1 0.000004469 0.000001568 -0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248598 RMS 0.000058089 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:53:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 300 Point Number: 154 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.849528 -0.228811 -1.179116 2 6 1.870510 -0.393660 0.645557 3 6 3.002518 -0.743188 1.383330 4 6 0.670812 -0.179761 1.322404 5 6 2.934196 -0.878668 2.761394 6 6 0.597880 -0.325010 2.702195 7 6 1.729614 -0.672444 3.423545 8 8 -1.321391 -0.214768 -2.124293 9 14 -2.631175 0.681078 -1.732141 10 1 -0.420041 0.100884 -1.952415 11 6 2.035678 -2.000730 -1.745087 12 6 3.609448 0.186957 -1.632297 13 6 -2.765288 1.067234 0.081729 14 6 -3.254176 0.125992 0.992857 15 6 -2.333456 2.300804 0.572501 16 6 -3.309907 0.410478 2.349670 17 6 -2.380270 2.589154 1.930644 18 6 -2.870792 1.643055 2.819396 19 1 -3.604222 -0.835299 0.633819 20 1 -1.958247 3.052610 -0.114523 21 1 -3.697230 -0.326126 3.042536 22 1 -2.040245 3.550749 2.293767 23 1 -2.915004 1.866369 3.878215 24 1 3.568917 0.865980 -2.485708 25 1 4.105582 0.722136 -0.822553 26 6 3.240928 -1.998288 -2.687049 27 6 4.303580 -1.120690 -2.029006 28 1 1.677651 -0.779915 4.499564 29 1 3.948203 -0.912182 0.882090 30 1 -0.218992 0.104857 0.770634 31 1 3.601418 -3.010544 -2.876550 32 1 2.957332 -1.565860 -3.650927 33 1 4.686420 -1.630407 -1.141198 34 1 2.225231 -2.636623 -0.878395 35 1 1.120651 -2.345525 -2.225000 36 1 3.821657 -1.146567 3.320983 37 1 -0.345234 -0.156669 3.206543 38 1 5.152375 -0.937824 -2.689876 39 8 -3.930604 -0.233047 -2.131036 40 1 -3.824596 -0.843708 -2.864208 41 1 -2.605586 1.962614 -2.470059 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 17.87975 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. Point Number155 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:53:23 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.846547 -0.231483 -1.177751 2 6 0 1.869386 -0.394748 0.647032 3 6 0 3.002597 -0.742505 1.383818 4 6 0 0.670276 -0.181340 1.325063 5 6 0 2.936042 -0.876798 2.762070 6 6 0 0.599133 -0.325409 2.705084 7 6 0 1.732024 -0.671116 3.425427 8 8 0 -1.324184 -0.216595 -2.126913 9 14 0 -2.631871 0.681887 -1.733850 10 1 0 -0.422287 0.096462 -1.952976 11 6 0 2.037493 -2.003152 -1.742793 12 6 0 3.604965 0.189168 -1.632390 13 6 0 -2.764253 1.067310 0.080309 14 6 0 -3.252007 0.125493 0.991462 15 6 0 -2.332095 2.300671 0.571287 16 6 0 -3.306327 0.409218 2.348479 17 6 0 -2.377569 2.588304 1.929638 18 6 0 -2.866983 1.641650 2.818399 19 1 0 -3.602216 -0.835699 0.632307 20 1 0 -1.957690 3.052875 -0.115734 21 1 0 -3.692748 -0.327843 3.041365 22 1 0 -2.037330 3.549764 2.292917 23 1 0 -2.910122 1.864390 3.877384 24 1 0 3.561923 0.867819 -2.485970 25 1 0 4.100116 0.725947 -0.823104 26 6 0 3.241849 -1.997593 -2.685887 27 6 0 4.302548 -1.116611 -2.029217 28 1 0 1.681410 -0.777656 4.501602 29 1 0 3.947858 -0.910993 0.881605 30 1 0 -0.220447 0.102020 0.774106 31 1 0 3.605093 -3.008870 -2.875330 32 1 0 2.956054 -1.566372 -3.649661 33 1 0 4.687798 -1.624855 -1.141603 34 1 0 2.229700 -2.638003 -0.875924 35 1 0 1.123069 -2.350934 -2.221702 36 1 0 3.824416 -1.143318 3.320869 37 1 0 -0.343537 -0.157507 3.210387 38 1 0 5.150151 -0.931523 -2.690991 39 8 0 -3.933460 -0.229109 -2.132931 40 1 0 -3.828756 -0.839988 -2.866113 41 1 0 -2.603995 1.963833 -2.470979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832214 0.000000 3 C 2.856437 1.395692 0.000000 4 C 2.765901 1.393963 2.399600 0.000000 5 C 4.138311 2.417336 1.386378 2.771704 0.000000 6 C 4.079371 2.419489 2.774230 1.389343 2.401753 7 C 4.625542 2.795483 2.405748 2.403896 1.389967 8 O 3.309784 4.233840 5.596683 3.986886 6.518248 9 Si 4.604315 5.204715 6.595148 4.583262 7.324237 10 H 2.419944 3.500441 4.854677 3.466469 5.870031 11 C 1.869369 2.885564 3.506615 3.820997 4.729677 12 C 1.864317 2.923860 3.213778 4.182846 4.571107 13 C 4.952681 4.891768 6.183133 3.860639 6.592780 14 C 5.552312 5.159259 6.326724 3.948385 6.513953 15 C 5.189603 4.992340 6.195165 3.967718 6.530628 16 C 6.276695 5.507203 6.485335 4.148435 6.386866 17 C 5.954009 5.346055 6.351252 4.162427 6.397994 18 C 6.457183 5.594189 6.495706 4.250359 6.326204 19 H 5.773249 5.489361 6.648083 4.377475 6.876510 20 H 5.136838 5.207151 6.423240 4.409336 6.904541 21 H 6.963764 6.055959 6.909924 4.690750 6.657342 22 H 6.436448 5.790556 6.682133 4.710521 6.674502 23 H 7.250723 6.195368 6.926329 4.849599 6.552532 24 H 2.421243 3.778155 4.228622 4.897584 5.565729 25 H 2.474070 2.897139 2.869042 4.147480 4.096014 26 C 2.709333 3.944758 4.265557 5.098969 5.570452 27 C 2.745977 3.688316 3.671326 5.031831 4.988114 28 H 5.707944 3.878101 3.386348 3.386500 2.147069 29 H 3.019634 2.154432 1.083569 3.386973 2.135671 30 H 2.862418 2.151820 3.387180 1.085005 3.856619 31 H 3.699748 4.717345 4.862072 5.852467 6.064126 32 H 3.020476 4.584225 5.100669 5.647209 6.448736 33 H 3.164727 3.557502 3.161675 4.930381 4.343604 34 H 2.455452 2.735217 3.049051 3.648471 4.103140 35 H 2.470896 3.551519 4.372578 4.182309 5.504355 36 H 4.998099 3.395866 2.142010 3.854509 1.082820 37 H 4.904864 3.394717 3.856838 2.140755 3.387330 38 H 3.700507 4.711045 4.609966 6.063064 5.885673 39 O 5.858400 6.436509 7.793586 5.757985 8.459940 40 H 5.952303 6.708893 8.046043 6.183936 8.800016 41 H 5.128272 5.941047 7.322404 5.452757 8.133019 6 7 8 9 10 6 C 0.000000 7 C 1.386307 0.000000 8 O 5.201845 6.354170 0.000000 9 Si 5.581950 6.891468 1.634568 0.000000 10 H 4.787357 5.844437 0.970401 2.296301 0.000000 11 C 4.966619 5.345851 3.826253 5.386323 3.240844 12 C 5.302216 5.461640 4.970484 6.257091 4.041055 13 C 4.487925 5.867575 2.931559 1.859368 3.249861 14 C 4.239233 5.603511 3.682091 2.849819 4.083855 15 C 4.476771 5.787459 3.825284 2.832663 3.857176 16 C 3.989920 5.264211 4.934539 4.146643 5.188257 17 C 4.236956 5.454352 5.043083 4.137661 5.010698 18 C 3.986995 5.183458 5.503583 4.658261 5.579441 19 H 4.712550 6.023513 3.631255 2.973775 4.202922 20 H 5.089908 6.326287 3.890450 2.948627 3.804378 21 H 4.305036 5.449173 5.686262 4.994766 5.984930 22 H 4.705081 5.771172 5.850551 4.979262 5.706248 23 H 4.299347 5.308726 6.549602 5.741227 6.580881 24 H 6.094994 6.376634 5.017860 6.242062 4.093044 25 H 5.080388 5.060599 5.657857 6.793456 4.703721 26 C 6.232392 6.433294 4.932855 6.525839 4.283470 27 C 6.062581 6.046420 5.699096 7.169938 4.878671 28 H 2.145537 1.082620 7.299699 7.721109 6.844793 29 H 3.857712 3.382084 6.109648 7.257458 5.305467 30 H 2.140814 3.382216 3.120203 3.527188 2.734546 31 H 6.883151 6.976605 5.714429 7.336510 5.168521 32 H 6.890417 7.235786 4.739314 6.320594 4.130005 33 H 5.762182 5.523041 6.252837 7.697361 5.452910 34 H 4.564039 4.755833 4.478648 5.949167 3.958582 35 H 5.352614 5.923063 3.248606 4.851348 2.906903 36 H 3.383876 2.147560 7.552830 8.400310 6.883675 37 H 1.082659 2.148951 5.426964 5.512398 5.170204 38 H 7.084968 7.011560 6.538068 8.004941 5.714323 39 O 6.630238 7.949114 2.609312 1.638082 3.530823 40 H 7.135070 8.398468 2.684756 2.242913 3.648944 41 H 6.503252 7.778922 2.551581 1.479028 2.918091 11 12 13 14 15 11 C 0.000000 12 C 2.697299 0.000000 13 C 5.983995 6.653676 0.000000 14 C 6.323455 7.342119 1.398258 0.000000 15 C 6.555238 6.675576 1.396065 2.398788 0.000000 16 C 7.149437 7.978828 2.423123 1.387424 2.772207 17 C 7.352617 7.364415 2.425482 2.776735 1.389215 18 C 7.625152 7.987825 2.799564 2.405136 2.402067 19 H 6.229796 7.623822 2.151355 1.084217 3.384338 20 H 6.646217 6.437716 2.152079 3.386843 1.085352 21 H 7.650522 8.681468 3.402412 2.145196 3.855093 22 H 7.982857 7.650956 3.403914 3.859386 2.147354 23 H 8.427524 8.695421 3.882576 3.386620 3.384485 24 H 3.334467 1.091338 6.829794 7.685911 6.792594 25 H 3.542346 1.090069 6.931973 7.596506 6.767379 26 C 1.529683 2.454308 7.288259 7.758901 7.755843 27 C 2.449177 1.532695 7.691507 8.230348 7.903096 28 H 6.373469 6.500821 6.535721 6.121712 6.405598 29 H 3.424874 2.765520 7.043308 7.274917 7.060374 30 H 3.983066 4.520243 2.807861 3.039432 3.055201 31 H 2.179789 3.431085 8.119089 8.473259 8.678743 32 H 2.161175 2.751797 7.319212 7.933628 7.793262 33 H 2.743839 2.168888 8.017099 8.405604 8.223298 34 H 1.091532 3.233650 6.291525 6.416631 6.877128 35 H 1.089256 3.599891 5.665238 5.966440 6.432447 36 H 5.438113 5.134049 7.668029 7.557234 7.571254 37 H 5.797387 6.258062 4.142152 3.669184 4.118476 38 H 3.425801 2.182701 8.620512 9.234393 8.779154 39 O 6.241131 7.566593 2.818897 3.217445 4.034470 40 H 6.085037 7.605356 3.667745 4.018168 4.890751 41 H 6.149035 6.511824 2.708968 3.973401 3.072910 16 17 18 19 20 16 C 0.000000 17 C 2.405500 0.000000 18 C 1.390229 1.387651 0.000000 19 H 2.140704 3.860909 3.384793 0.000000 20 H 3.857472 2.139083 3.380460 4.287777 0.000000 21 H 1.082899 3.386671 2.147209 2.463670 4.940339 22 H 3.387693 1.082654 2.146009 4.943559 2.460659 23 H 2.147569 2.145083 1.083016 4.277849 4.273713 24 H 8.411603 7.598370 8.370543 7.996906 6.392074 25 H 8.063166 7.280547 7.914514 7.992676 6.527785 26 C 8.603266 8.597173 8.992168 7.694260 7.690780 27 C 8.909958 8.603656 9.083478 8.345533 7.761225 28 H 5.560767 5.866855 5.419787 6.549161 7.016823 29 H 7.517837 7.304415 7.530552 7.554563 7.182090 30 H 3.477884 3.488558 3.681542 3.512233 3.537990 31 H 9.313390 9.497806 9.794573 8.304908 8.677826 32 H 8.893709 8.765697 9.275504 7.866386 7.613866 33 H 8.956794 8.780811 9.133805 8.514332 8.191219 34 H 7.094359 7.510818 7.611809 6.287631 7.106209 35 H 6.937186 7.340583 7.567289 5.724476 6.567140 36 H 7.362296 7.370559 7.265215 7.904293 7.927864 37 H 3.137226 3.649257 3.123844 4.210157 4.896439 38 H 9.935083 9.508205 10.062259 9.362554 8.545688 39 O 4.569879 5.182960 5.399332 2.850302 4.329453 40 H 5.387524 6.071108 6.276720 3.505750 5.120532 41 H 5.112463 4.450469 5.305704 4.297001 2.674117 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473320 2.472406 0.000000 24 H 9.198439 7.834681 9.130871 0.000000 25 H 8.762038 7.439877 8.516695 1.753540 0.000000 26 C 9.147574 9.134078 9.789698 2.890155 3.409435 27 C 9.500406 8.980532 9.787590 2.166821 2.211494 28 H 5.587145 6.118323 5.334062 7.420922 6.038498 29 H 7.961374 7.596882 7.981813 3.828012 2.368287 30 H 4.169186 4.182677 4.468852 5.051818 4.648401 31 H 9.770039 10.077866 10.573355 3.896432 4.290167 32 H 9.513692 9.296395 10.140935 2.765238 3.814843 33 H 9.455845 9.154231 9.751587 3.047678 2.443988 34 H 7.467086 8.157056 8.323656 4.081404 3.849338 35 H 7.415178 8.073918 8.440050 4.047001 4.504007 36 H 7.566431 7.579035 7.396623 6.150850 4.554413 37 H 3.357796 4.177863 3.334713 6.982292 6.065937 38 H 10.555624 9.827571 10.767019 2.408762 2.709018 39 O 5.180833 6.120729 6.446227 7.583446 8.195494 40 H 5.931196 7.006762 7.323407 7.594949 8.336249 41 H 6.068204 5.052821 6.356519 6.262589 7.013769 26 27 28 29 30 26 C 0.000000 27 C 1.527228 0.000000 28 H 7.455415 7.045343 0.000000 29 H 3.795543 2.939552 4.273049 0.000000 30 H 5.326107 5.459045 4.276110 4.290981 0.000000 31 H 1.091108 2.187005 7.943425 4.316611 6.134393 32 H 1.093842 2.154338 8.287936 4.684610 5.695911 33 H 2.148143 1.092972 6.449952 2.269467 5.544629 34 H 2.170378 2.818052 5.716581 3.003920 4.029087 35 H 2.197623 3.416093 6.927465 4.436595 4.098400 36 H 6.095104 5.371475 2.473927 2.453410 4.939412 37 H 7.141915 7.068199 2.480369 4.940348 2.453155 38 H 2.185898 1.091162 7.986817 3.769532 6.474445 39 O 7.410691 8.284337 8.708886 8.465669 4.727258 40 H 7.167007 8.178938 9.200491 8.632853 5.211378 41 H 7.064911 7.575264 8.631185 7.901343 4.436015 31 32 33 34 35 31 H 0.000000 32 H 1.761147 0.000000 33 H 2.468513 3.048395 0.000000 34 H 2.454969 3.060980 2.671947 0.000000 35 H 2.649632 2.452435 3.794878 1.765831 0.000000 36 H 6.474663 7.037138 4.570663 4.731836 6.282969 37 H 7.794735 7.741606 6.812287 5.428844 6.039010 38 H 2.595488 2.477125 1.759285 3.838696 4.295620 39 O 8.068953 7.180121 8.789592 6.735531 5.484387 40 H 7.743788 6.868423 8.724772 6.625602 5.217164 41 H 7.965177 6.690724 8.235057 6.861903 5.707045 36 37 38 39 40 36 H 0.000000 37 H 4.284375 0.000000 38 H 6.159943 8.099752 0.000000 39 O 9.527033 6.437680 9.127804 0.000000 40 H 9.845903 7.038209 8.981082 0.960047 0.000000 41 H 9.193713 6.472069 8.279992 2.586648 3.085058 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3656367 0.1914126 0.1393023 Leave Link 202 at Fri Mar 2 11:53:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7053174517 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027471714 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7025702803 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3508 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 392.281 Ang**2 GePol: Cavity volume = 493.960 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147681015 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.6878021788 Hartrees. Leave Link 301 at Fri Mar 2 11:53:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40784 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 11:53:27 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:53:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000087 0.000072 0.000027 Rot= 1.000000 0.000047 -0.000030 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18703210489 Leave Link 401 at Fri Mar 2 11:53:34 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 2598 629. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-14 for 1219 1155. E= -1403.72416268635 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72416268635 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.18D-04 OVMax= 9.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72418507339 Delta-E= -0.000022387035 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72418507339 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-01 0.110D+01 Coeff: -0.968D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.54D-04 DE=-2.24D-05 OVMax= 2.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.08D+00 E= -1403.72418602314 Delta-E= -0.000000949753 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72418602314 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.461D+00 0.596D+00 Coeff: -0.568D-01 0.461D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=5.23D-05 DE=-9.50D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 1.09D+00 7.67D-01 E= -1403.72418619891 Delta-E= -0.000000175773 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72418619891 IErMin= 4 ErrMin= 6.18D-06 ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.841D-01 0.206D+00 0.876D+00 Coeff: 0.194D-02-0.841D-01 0.206D+00 0.876D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=1.53D-05 DE=-1.76D-07 OVMax= 4.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.09D+00 9.03D-01 1.02D+00 E= -1403.72418622275 Delta-E= -0.000000023842 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72418622275 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.550D-01 0.722D-01 0.389D+00 0.591D+00 Coeff: 0.287D-02-0.550D-01 0.722D-01 0.389D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=2.98D-06 DE=-2.38D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 1.09D+00 9.15D-01 1.05D+00 9.09D-01 E= -1403.72418622442 Delta-E= -0.000000001662 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72418622442 IErMin= 6 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-03-0.946D-02-0.204D-02 0.183D-01 0.227D+00 0.766D+00 Coeff: 0.898D-03-0.946D-02-0.204D-02 0.183D-01 0.227D+00 0.766D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.11D-06 DE=-1.66D-09 OVMax= 5.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.09D+00 9.22D-01 1.06D+00 9.91D-01 CP: 1.01D+00 E= -1403.72418622459 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72418622459 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-04 0.396D-02-0.965D-02-0.447D-01-0.773D-04 0.288D+00 Coeff-Com: 0.763D+00 Coeff: -0.570D-04 0.396D-02-0.965D-02-0.447D-01-0.773D-04 0.288D+00 Coeff: 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=9.06D-07 DE=-1.79D-10 OVMax= 2.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 1.09D+00 9.22D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.72D-01 E= -1403.72418622467 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72418622467 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-04 0.273D-02-0.466D-02-0.240D-01-0.184D-01 0.813D-01 Coeff-Com: 0.366D+00 0.597D+00 Coeff: -0.979D-04 0.273D-02-0.466D-02-0.240D-01-0.184D-01 0.813D-01 Coeff: 0.366D+00 0.597D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=1.71D-07 DE=-7.55D-11 OVMax= 3.75D-07 Error on total polarization charges = 0.00963 SCF Done: E(RM062X) = -1403.72418622 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791069735D+03 PE=-6.846351444657D+03 EE= 2.271148386518D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 9370.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45198649D+02 Leave Link 801 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:06:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:06:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40784 LenP2D= 87880. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 12:07:02 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:07:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:10:50 2018, MaxMem= 3087007744 cpu: 2741.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42044334D+00-3.34695320D-01 3.29151160D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247960 -0.000227436 0.000115353 2 6 -0.000035956 -0.000035486 0.000050283 3 6 0.000001388 0.000022874 0.000016251 4 6 -0.000017011 -0.000051777 0.000088348 5 6 0.000060471 0.000061178 0.000021164 6 6 0.000042751 -0.000013625 0.000094632 7 6 0.000078075 0.000043348 0.000060611 8 8 -0.000113557 -0.000073186 -0.000111881 9 14 -0.000053792 0.000057503 -0.000133423 10 1 -0.000017807 -0.000016167 -0.000003288 11 6 0.000059305 -0.000078013 0.000075678 12 6 -0.000147066 0.000071501 -0.000003761 13 6 0.000033847 0.000001205 -0.000046044 14 6 0.000071210 -0.000016099 -0.000045016 15 6 0.000044656 -0.000004119 -0.000039041 16 6 0.000117844 -0.000041729 -0.000040075 17 6 0.000088590 -0.000028677 -0.000033868 18 6 0.000125541 -0.000045774 -0.000033018 19 1 0.000005695 -0.000001187 -0.000003931 20 1 0.000001359 0.000000456 -0.000002912 21 1 0.000012524 -0.000004463 -0.000003802 22 1 0.000007948 -0.000002760 -0.000002471 23 1 0.000013562 -0.000005530 -0.000003311 24 1 -0.000019175 0.000001535 0.000001620 25 1 -0.000016353 0.000008995 -0.000002303 26 6 0.000030097 0.000022720 0.000037441 27 6 -0.000036564 0.000133244 -0.000006534 28 1 0.000010216 0.000006362 0.000004151 29 1 -0.000002000 0.000003508 -0.000001149 30 1 -0.000002530 -0.000008206 0.000011351 31 1 0.000008370 0.000009643 0.000003507 32 1 -0.000002293 -0.000003363 0.000005888 33 1 0.000001641 0.000018033 -0.000003953 34 1 0.000010820 -0.000000665 0.000003670 35 1 0.000011635 -0.000012624 0.000010217 36 1 0.000006070 0.000009362 -0.000001526 37 1 0.000005424 -0.000002535 0.000010404 38 1 -0.000010317 0.000015921 -0.000001229 39 8 -0.000119843 0.000173712 -0.000081583 40 1 -0.000011197 0.000010900 -0.000004550 41 1 0.000004380 0.000001419 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247960 RMS 0.000057599 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 300 Point Number: 155 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.846547 -0.231483 -1.177751 2 6 1.869386 -0.394748 0.647032 3 6 3.002597 -0.742505 1.383818 4 6 0.670276 -0.181340 1.325063 5 6 2.936042 -0.876798 2.762070 6 6 0.599133 -0.325409 2.705084 7 6 1.732024 -0.671116 3.425427 8 8 -1.324184 -0.216595 -2.126913 9 14 -2.631871 0.681887 -1.733850 10 1 -0.422287 0.096462 -1.952976 11 6 2.037493 -2.003152 -1.742793 12 6 3.604965 0.189168 -1.632390 13 6 -2.764253 1.067310 0.080309 14 6 -3.252007 0.125493 0.991462 15 6 -2.332095 2.300671 0.571287 16 6 -3.306327 0.409218 2.348479 17 6 -2.377569 2.588304 1.929638 18 6 -2.866983 1.641650 2.818399 19 1 -3.602216 -0.835699 0.632307 20 1 -1.957690 3.052875 -0.115734 21 1 -3.692748 -0.327843 3.041365 22 1 -2.037330 3.549764 2.292917 23 1 -2.910122 1.864390 3.877384 24 1 3.561923 0.867819 -2.485970 25 1 4.100116 0.725947 -0.823104 26 6 3.241849 -1.997593 -2.685887 27 6 4.302548 -1.116611 -2.029217 28 1 1.681410 -0.777656 4.501602 29 1 3.947858 -0.910993 0.881605 30 1 -0.220447 0.102020 0.774106 31 1 3.605093 -3.008870 -2.875330 32 1 2.956054 -1.566372 -3.649661 33 1 4.687798 -1.624855 -1.141603 34 1 2.229700 -2.638003 -0.875924 35 1 1.123069 -2.350934 -2.221702 36 1 3.824416 -1.143318 3.320869 37 1 -0.343537 -0.157507 3.210387 38 1 5.150151 -0.931523 -2.690991 39 8 -3.933460 -0.229109 -2.132931 40 1 -3.828756 -0.839988 -2.866113 41 1 -2.603995 1.963833 -2.470979 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 17.99620 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. Point Number156 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:10:51 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.843552 -0.234113 -1.176365 2 6 0 1.868259 -0.395824 0.648523 3 6 0 3.002678 -0.741815 1.384305 4 6 0 0.669746 -0.182918 1.327755 5 6 0 2.937902 -0.874939 2.762741 6 6 0 0.600404 -0.325826 2.708000 7 6 0 1.734456 -0.669812 3.427318 8 8 0 -1.326962 -0.218412 -2.129546 9 14 0 -2.632563 0.682677 -1.735572 10 1 0 -0.424537 0.092056 -1.953526 11 6 0 2.039234 -2.005509 -1.740523 12 6 0 3.600463 0.191376 -1.632466 13 6 0 -2.763204 1.067368 0.078874 14 6 0 -3.249812 0.124976 0.990059 15 6 0 -2.330723 2.300525 0.570049 16 6 0 -3.302707 0.407948 2.347278 17 6 0 -2.374846 2.587446 1.928605 18 6 0 -2.863136 1.640239 2.817382 19 1 0 -3.600181 -0.836118 0.630794 20 1 0 -1.957134 3.053125 -0.116976 21 1 0 -3.688214 -0.329570 3.040189 22 1 0 -2.034394 3.548775 2.292033 23 1 0 -2.905191 1.862407 3.876531 24 1 0 3.554924 0.869642 -2.486218 25 1 0 4.094642 0.729743 -0.823642 26 6 0 3.242708 -1.996869 -2.684725 27 6 0 4.301459 -1.112546 -2.029407 28 1 0 1.685200 -0.775436 4.503646 29 1 0 3.947508 -0.909784 0.881109 30 1 0 -0.221902 0.099193 0.777629 31 1 0 3.608678 -3.007170 -2.874107 32 1 0 2.954751 -1.566855 -3.648398 33 1 0 4.689081 -1.619324 -1.141985 34 1 0 2.234039 -2.639347 -0.873495 35 1 0 1.125419 -2.356221 -2.218464 36 1 0 3.827195 -1.140084 3.320735 37 1 0 -0.341817 -0.158371 3.214270 38 1 0 5.147881 -0.925265 -2.692071 39 8 0 -3.936294 -0.225207 -2.134817 40 1 0 -3.832920 -0.836263 -2.868042 41 1 0 -2.602426 1.965022 -2.471924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832206 0.000000 3 C 2.856285 1.395705 0.000000 4 C 2.766054 1.393957 2.399612 0.000000 5 C 4.138214 2.417355 1.386364 2.771753 0.000000 6 C 4.079475 2.419462 2.774191 1.389355 2.401753 7 C 4.625541 2.795474 2.405717 2.403922 1.389972 8 O 3.310735 4.237757 5.600615 3.992622 6.523387 9 Si 4.603132 5.206195 6.596874 4.586771 7.327419 10 H 2.419627 3.502227 4.856157 3.469851 5.872329 11 C 1.869335 2.885804 3.505667 3.822521 4.729185 12 C 1.864351 2.923739 3.213892 4.182356 4.570981 13 C 4.948907 4.890386 6.182450 3.861096 6.593809 14 C 5.546593 5.155825 6.324586 3.946108 6.513835 15 C 5.186417 4.990782 6.193869 3.967923 6.530687 16 C 6.269951 5.501881 6.481292 4.143541 6.384638 17 C 5.949530 5.342513 6.348071 4.159985 6.396029 18 C 6.451056 5.588882 6.491199 4.245485 6.323065 19 H 5.767363 5.486165 6.646385 4.375466 6.877008 20 H 5.135509 5.207194 6.423017 4.411317 6.905348 21 H 6.956211 6.049698 6.905066 4.684629 6.654308 22 H 6.432612 5.787200 6.678715 4.708263 6.671922 23 H 7.244151 6.189141 6.920700 4.843531 6.547926 24 H 2.421319 3.777943 4.228796 4.896787 5.565596 25 H 2.474032 2.896715 2.869303 4.146248 4.095753 26 C 2.709261 3.944997 4.264948 5.100053 5.570145 27 C 2.746020 3.688558 3.671199 5.032303 4.988028 28 H 5.707945 3.878091 3.386321 3.386519 2.147071 29 H 3.019331 2.154421 1.083570 3.386968 2.135664 30 H 2.862741 2.151856 3.387222 1.085017 3.856679 31 H 3.699709 4.717744 4.861393 5.854004 6.063861 32 H 3.020250 4.584246 5.100107 5.647887 6.448391 33 H 3.164968 3.558077 3.161664 4.931321 4.343688 34 H 2.455476 2.735641 3.047802 3.650556 4.102533 35 H 2.470836 3.551702 4.371539 4.184083 5.503790 36 H 4.997952 3.395890 2.142010 3.854558 1.082820 37 H 4.905023 3.394683 3.856790 2.140748 3.387315 38 H 3.700492 4.711242 4.610031 6.063313 5.885704 39 O 5.858782 6.439637 7.797463 5.762534 8.465388 40 H 5.953713 6.712948 8.050887 6.189150 8.806319 41 H 5.126538 5.941196 7.322203 5.455118 8.134023 6 7 8 9 10 6 C 0.000000 7 C 1.386297 0.000000 8 O 5.208468 6.360408 0.000000 9 Si 5.586992 6.896051 1.634555 0.000000 10 H 4.791132 5.847664 0.970436 2.296022 0.000000 11 C 4.967990 5.346359 3.830970 5.389996 3.242733 12 C 5.301650 5.461231 4.969360 6.253209 4.039006 13 C 4.490785 5.870163 2.931407 1.859373 3.248269 14 C 4.240131 5.604895 3.680653 2.849752 4.080190 15 C 4.478846 5.789004 3.826276 2.832742 3.857370 16 C 3.987834 5.263180 4.933341 4.146593 5.184647 17 C 4.236357 5.453644 5.043758 4.137723 5.010151 18 C 3.984155 5.181333 5.503319 4.658270 5.577203 19 H 4.713821 6.025493 3.628852 2.973669 4.198206 20 H 5.093015 6.328517 3.892366 2.948742 3.806533 21 H 4.301466 5.447108 5.684543 4.994690 5.980514 22 H 4.704011 5.769713 5.851711 4.979350 5.706603 23 H 4.294535 5.304739 6.549319 5.741236 6.578553 24 H 6.094114 6.376044 5.014368 6.235658 4.089561 25 H 5.079017 5.059634 5.656693 6.788897 4.701729 26 C 6.233429 6.433737 4.934877 6.526842 4.283333 27 C 6.062982 6.046599 5.699879 7.168669 4.877689 28 H 2.145525 1.082620 7.306342 7.726384 6.848255 29 H 3.857673 3.382066 6.112453 7.258119 5.305998 30 H 2.140832 3.382242 3.126291 3.530993 2.738670 31 H 6.884710 6.977385 5.717699 7.339232 5.169090 32 H 6.891074 7.235991 4.739016 6.319602 4.128458 33 H 5.763055 5.523578 6.255446 7.697923 5.453119 34 H 4.565988 4.756642 4.485457 5.955068 3.961698 35 H 5.354269 5.923661 3.254582 4.857007 2.909745 36 H 3.383879 2.147573 7.557802 8.403402 6.885725 37 H 1.082650 2.148923 5.434197 5.518679 5.174521 38 H 7.085170 7.011679 6.537558 8.002229 5.712462 39 O 6.636613 7.955654 2.609346 1.638098 3.530717 40 H 7.141930 8.405650 2.684575 2.242883 3.649000 41 H 6.506744 7.781514 2.551748 1.479031 2.918894 11 12 13 14 15 11 C 0.000000 12 C 2.697298 0.000000 13 C 5.984664 6.647730 0.000000 14 C 6.322109 7.335415 1.398265 0.000000 15 C 6.555699 6.669224 1.396054 2.398779 0.000000 16 C 7.146413 7.971137 2.423129 1.387413 2.772209 17 C 7.351316 7.357085 2.425482 2.776723 1.389225 18 C 7.622284 7.979879 2.799570 2.405130 2.402072 19 H 6.228453 7.617570 2.151373 1.084220 3.384338 20 H 6.648056 6.432200 2.152054 3.386827 1.085348 21 H 7.646414 8.673517 3.402420 2.145191 3.855097 22 H 7.981606 7.643654 3.403912 3.859375 2.147363 23 H 8.423742 8.687056 3.882582 3.386614 3.384492 24 H 3.334648 1.091335 6.821843 7.677464 6.784470 25 H 3.542172 1.090068 6.925213 7.589220 6.759811 26 C 1.529686 2.454313 7.286838 7.756228 7.753984 27 C 2.449183 1.532700 7.688064 8.226197 7.898864 28 H 6.374016 6.500372 6.539329 6.124572 6.407992 29 H 3.422730 2.766054 7.041759 7.272140 7.058260 30 H 3.985424 4.519683 2.807817 3.035462 3.055499 31 H 2.179791 3.431099 8.119288 8.472367 8.678151 32 H 2.161151 2.751781 7.316194 7.929324 7.790260 33 H 2.743916 2.168939 8.015321 8.403227 8.220336 34 H 1.091530 3.233597 6.294377 6.417705 6.879186 35 H 1.089258 3.599929 5.667461 5.966038 6.434749 36 H 5.437104 5.134042 7.669150 7.557543 7.571262 37 H 5.799250 6.257375 4.146837 3.672035 4.122356 38 H 3.425792 2.182693 8.615915 9.229427 8.773634 39 O 6.247550 7.564959 2.819099 3.218499 4.034040 40 H 6.092671 7.605122 3.667755 4.018574 4.890450 41 H 6.151835 6.505870 2.708912 3.973688 3.072455 16 17 18 19 20 16 C 0.000000 17 C 2.405499 0.000000 18 C 1.390238 1.387643 0.000000 19 H 2.140679 3.860900 3.384782 0.000000 20 H 3.857470 2.139098 3.380465 4.287771 0.000000 21 H 1.082901 3.386671 2.147218 2.463640 4.940340 22 H 3.387693 1.082654 2.146000 4.943550 2.460683 23 H 2.147577 2.145080 1.083017 4.277833 4.273725 24 H 8.402556 7.589709 8.361429 7.988800 6.384645 25 H 8.054753 7.271877 7.905487 7.986089 6.520849 26 C 8.599223 8.593932 8.987940 7.691888 7.689872 27 C 8.904527 8.598188 9.077478 8.342002 7.757589 28 H 5.561432 5.867178 5.419071 6.552703 7.019589 29 H 7.513434 7.300687 7.525733 7.552199 7.180921 30 H 3.471380 3.485873 3.675803 3.508438 3.540771 31 H 9.310914 9.495700 9.791621 8.304544 8.677973 32 H 8.888405 8.761608 9.270360 7.862099 7.611949 33 H 8.952846 8.776360 9.128928 8.512816 8.188687 34 H 7.093302 7.510855 7.610429 6.289089 7.109324 35 H 6.935051 7.340973 7.565713 5.723660 6.571104 36 H 7.360673 7.368705 7.262512 7.905321 7.928387 37 H 3.136760 3.650432 3.122430 4.213150 4.901037 38 H 9.928994 9.501641 10.055460 9.358310 8.540487 39 O 4.570722 5.182716 5.399614 2.852155 4.328535 40 H 5.387834 6.070881 6.276750 3.506568 5.119988 41 H 5.112688 4.450152 5.305677 4.297529 2.673228 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473329 2.472400 0.000000 24 H 9.189251 7.826233 9.121582 0.000000 25 H 8.753524 7.430979 8.507186 1.753575 0.000000 26 C 9.142877 9.130722 9.784720 2.890289 3.409375 27 C 9.494668 8.974731 9.780913 2.166809 2.211486 28 H 5.586956 6.117631 5.331339 7.420267 6.037465 29 H 7.956289 7.592932 7.976032 3.828756 2.369784 30 H 4.161530 4.180689 4.462304 5.050813 4.646958 31 H 9.766937 10.075400 10.569503 3.896540 4.290116 32 H 9.507736 9.292468 10.135251 2.765391 3.814834 33 H 9.451620 9.149145 9.745816 3.047660 2.443935 34 H 7.464923 8.156773 8.321071 4.081498 3.849039 35 H 7.411600 8.074527 8.437512 4.047268 4.503886 36 H 7.564192 7.576401 7.392488 6.150921 4.554518 37 H 3.355293 4.178310 3.330619 6.981187 6.064293 38 H 10.549418 9.820560 10.759629 2.408646 2.709131 39 O 5.182000 6.120226 6.446520 7.578953 8.193109 40 H 5.931684 7.006399 7.323440 7.591848 8.335358 41 H 6.068564 5.052347 6.356499 6.254041 7.006673 26 27 28 29 30 26 C 0.000000 27 C 1.527227 0.000000 28 H 7.455898 7.045512 0.000000 29 H 3.793898 2.938961 4.273040 0.000000 30 H 5.327747 5.459721 4.276122 4.291006 0.000000 31 H 1.091104 2.187022 7.944284 4.314566 6.136612 32 H 1.093845 2.154333 8.288180 4.683347 5.697065 33 H 2.148158 1.092974 6.450473 2.268542 5.545807 34 H 2.170425 2.818063 5.717433 3.001000 4.032054 35 H 2.197599 3.416094 6.928132 4.434379 4.101330 36 H 6.094362 5.371191 2.473943 2.453424 4.939472 37 H 7.143321 7.068706 2.480334 4.940301 2.453149 38 H 2.185880 1.091159 7.986924 3.769449 6.474789 39 O 7.414799 8.286075 8.716257 8.468695 4.731203 40 H 7.172526 8.182161 9.208428 8.636933 5.215884 41 H 7.064521 7.571715 8.634374 7.899936 4.439347 31 32 33 34 35 31 H 0.000000 32 H 1.761152 0.000000 33 H 2.468529 3.048403 0.000000 34 H 2.455071 3.061005 2.672034 0.000000 35 H 2.649561 2.452400 3.794932 1.765826 0.000000 36 H 6.473780 7.036484 4.570381 4.730486 6.281823 37 H 7.796820 7.742571 6.813316 5.431399 6.041352 38 H 2.595499 2.477099 1.759256 3.838720 4.295595 39 O 8.075423 7.181743 8.793541 6.744776 5.492645 40 H 7.751791 6.871332 8.730233 6.636062 5.226601 41 H 7.966320 6.688831 8.233004 6.866337 5.712636 36 37 38 39 40 36 H 0.000000 37 H 4.284361 0.000000 38 H 6.159885 8.099985 0.000000 39 O 9.532670 6.444957 9.128134 0.000000 40 H 9.852443 7.045699 8.982966 0.960049 0.000000 41 H 9.194379 6.477033 8.274629 2.586494 3.085162 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3653512 0.1915470 0.1393264 Leave Link 202 at Fri Mar 2 12:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7307314207 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027474448 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7279839760 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3510 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 392.315 Ang**2 GePol: Cavity volume = 493.990 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147693423 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7132146337 Hartrees. Leave Link 301 at Fri Mar 2 12:10:52 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87885. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 12:10:54 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:10:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000085 0.000072 0.000027 Rot= 1.000000 0.000046 -0.000031 -0.000033 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18705078154 Leave Link 401 at Fri Mar 2 12:11:02 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2029 319. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-14 for 1160 1154. E= -1403.72418246068 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72418246068 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.29D-04 OVMax= 9.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72420459528 Delta-E= -0.000022134596 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72420459528 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-01 0.110D+01 Coeff: -0.965D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.53D-04 DE=-2.21D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.08D+00 E= -1403.72420553390 Delta-E= -0.000000938622 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72420553390 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.462D+00 0.595D+00 Coeff: -0.567D-01 0.462D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=5.23D-05 DE=-9.39D-07 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72420570855 Delta-E= -0.000000174648 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72420570855 IErMin= 4 ErrMin= 6.21D-06 ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.843D-01 0.205D+00 0.877D+00 Coeff: 0.194D-02-0.843D-01 0.205D+00 0.877D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.51D-05 DE=-1.75D-07 OVMax= 3.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.09D+00 9.02D-01 1.02D+00 E= -1403.72420573205 Delta-E= -0.000000023498 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72420573205 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.551D-01 0.719D-01 0.389D+00 0.591D+00 Coeff: 0.287D-02-0.551D-01 0.719D-01 0.389D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=2.96D-06 DE=-2.35D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 1.09D+00 9.14D-01 1.05D+00 9.08D-01 E= -1403.72420573367 Delta-E= -0.000000001627 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72420573367 IErMin= 6 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-03-0.947D-02-0.207D-02 0.183D-01 0.227D+00 0.766D+00 Coeff: 0.897D-03-0.947D-02-0.207D-02 0.183D-01 0.227D+00 0.766D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.07D-06 DE=-1.63D-09 OVMax= 5.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.09D+00 9.21D-01 1.06D+00 9.90D-01 CP: 1.01D+00 E= -1403.72420573386 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72420573386 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.397D-02-0.962D-02-0.447D-01 0.852D-05 0.288D+00 Coeff-Com: 0.763D+00 Coeff: -0.571D-04 0.397D-02-0.962D-02-0.447D-01 0.852D-05 0.288D+00 Coeff: 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=8.96D-07 DE=-1.81D-10 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 1.09D+00 9.21D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.72D-01 E= -1403.72420573396 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72420573396 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-04 0.273D-02-0.465D-02-0.241D-01-0.183D-01 0.815D-01 Coeff-Com: 0.367D+00 0.596D+00 Coeff: -0.977D-04 0.273D-02-0.465D-02-0.241D-01-0.183D-01 0.815D-01 Coeff: 0.367D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=1.69D-07 DE=-1.04D-10 OVMax= 3.73D-07 Error on total polarization charges = 0.00962 SCF Done: E(RM062X) = -1403.72420573 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398791064148D+03 PE=-6.846401607944D+03 EE= 2.271173123428D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 9383.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44224925D+02 Leave Link 801 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:24:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:24:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40785 LenP2D= 87885. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 12:24:31 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:24:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:28:19 2018, MaxMem= 3087007744 cpu: 2734.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42385364D+00-3.34754188D-01 3.31344154D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247409 -0.000222121 0.000116402 2 6 -0.000035858 -0.000034852 0.000050490 3 6 0.000001439 0.000022937 0.000016071 4 6 -0.000016747 -0.000051341 0.000088720 5 6 0.000060475 0.000060391 0.000020960 6 6 0.000042996 -0.000014104 0.000094950 7 6 0.000078359 0.000042210 0.000060496 8 8 -0.000111675 -0.000071930 -0.000111574 9 14 -0.000053306 0.000055708 -0.000133530 10 1 -0.000018144 -0.000016177 -0.000003330 11 6 0.000056645 -0.000075259 0.000074119 12 6 -0.000146686 0.000070935 -0.000003181 13 6 0.000034017 0.000000640 -0.000046173 14 6 0.000071638 -0.000016503 -0.000044930 15 6 0.000044712 -0.000004496 -0.000039484 16 6 0.000118355 -0.000041870 -0.000040184 17 6 0.000088770 -0.000028798 -0.000034531 18 6 0.000126060 -0.000045794 -0.000033457 19 1 0.000005715 -0.000001189 -0.000003932 20 1 0.000001346 0.000000412 -0.000002961 21 1 0.000012580 -0.000004457 -0.000003800 22 1 0.000007945 -0.000002763 -0.000002552 23 1 0.000013605 -0.000005515 -0.000003385 24 1 -0.000019068 0.000001606 0.000001559 25 1 -0.000016180 0.000008934 -0.000002192 26 6 0.000027810 0.000023458 0.000037221 27 6 -0.000038126 0.000132013 -0.000005886 28 1 0.000010236 0.000006193 0.000004217 29 1 -0.000002023 0.000003517 -0.000001156 30 1 -0.000002587 -0.000008136 0.000011285 31 1 0.000008093 0.000009570 0.000003516 32 1 -0.000002422 -0.000003147 0.000005658 33 1 0.000001461 0.000017719 -0.000003691 34 1 0.000010512 -0.000000801 0.000003812 35 1 0.000011043 -0.000012365 0.000009806 36 1 0.000006099 0.000009238 -0.000001529 37 1 0.000005453 -0.000002582 0.000010447 38 1 -0.000010263 0.000015748 -0.000001177 39 8 -0.000118002 0.000170689 -0.000080837 40 1 -0.000011153 0.000010988 -0.000004332 41 1 0.000004285 0.000001291 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247409 RMS 0.000057170 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:28:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 300 Point Number: 156 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.843552 -0.234113 -1.176365 2 6 1.868259 -0.395824 0.648523 3 6 3.002678 -0.741815 1.384305 4 6 0.669746 -0.182918 1.327755 5 6 2.937902 -0.874939 2.762741 6 6 0.600404 -0.325826 2.708000 7 6 1.734456 -0.669812 3.427318 8 8 -1.326962 -0.218412 -2.129546 9 14 -2.632563 0.682677 -1.735572 10 1 -0.424537 0.092056 -1.953526 11 6 2.039234 -2.005509 -1.740523 12 6 3.600463 0.191376 -1.632466 13 6 -2.763204 1.067368 0.078874 14 6 -3.249812 0.124976 0.990059 15 6 -2.330723 2.300525 0.570049 16 6 -3.302707 0.407948 2.347278 17 6 -2.374846 2.587446 1.928605 18 6 -2.863136 1.640239 2.817382 19 1 -3.600181 -0.836118 0.630794 20 1 -1.957134 3.053125 -0.116976 21 1 -3.688214 -0.329570 3.040189 22 1 -2.034394 3.548775 2.292033 23 1 -2.905191 1.862407 3.876531 24 1 3.554924 0.869642 -2.486218 25 1 4.094642 0.729743 -0.823642 26 6 3.242708 -1.996869 -2.684725 27 6 4.301459 -1.112546 -2.029407 28 1 1.685200 -0.775436 4.503646 29 1 3.947508 -0.909784 0.881109 30 1 -0.221902 0.099193 0.777629 31 1 3.608678 -3.007170 -2.874107 32 1 2.954751 -1.566855 -3.648398 33 1 4.689081 -1.619324 -1.141985 34 1 2.234039 -2.639347 -0.873495 35 1 1.125419 -2.356221 -2.218464 36 1 3.827195 -1.140084 3.320735 37 1 -0.341817 -0.158371 3.214270 38 1 5.147881 -0.925265 -2.692071 39 8 -3.936294 -0.225207 -2.134817 40 1 -3.832920 -0.836263 -2.868042 41 1 -2.602426 1.965022 -2.471924 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.11265 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. Point Number157 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:28:19 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.840546 -0.236700 -1.174956 2 6 0 1.867128 -0.396889 0.650032 3 6 0 3.002760 -0.741119 1.384793 4 6 0 0.669220 -0.184493 1.330477 5 6 0 2.939776 -0.873092 2.763409 6 6 0 0.601692 -0.326258 2.710943 7 6 0 1.736909 -0.668534 3.429219 8 8 0 -1.329725 -0.220214 -2.132193 9 14 0 -2.633254 0.683448 -1.737306 10 1 0 -0.426791 0.087673 -1.954066 11 6 0 2.040903 -2.007803 -1.738281 12 6 0 3.595945 0.193582 -1.632525 13 6 0 -2.762143 1.067410 0.077425 14 6 0 -3.247591 0.124445 0.988646 15 6 0 -2.329340 2.300366 0.568787 16 6 0 -3.299046 0.406664 2.346066 17 6 0 -2.372096 2.586579 1.927546 18 6 0 -2.859247 1.638817 2.816345 19 1 0 -3.598121 -0.836555 0.629277 20 1 0 -1.956577 3.053363 -0.118246 21 1 0 -3.683628 -0.331310 3.039007 22 1 0 -2.031434 3.547779 2.291117 23 1 0 -2.900206 1.860416 3.875658 24 1 0 3.547923 0.871454 -2.486450 25 1 0 4.089161 0.733525 -0.824165 26 6 0 3.243505 -1.996116 -2.683565 27 6 0 4.300313 -1.108493 -2.029578 28 1 0 1.689019 -0.773255 4.505697 29 1 0 3.947153 -0.908562 0.880603 30 1 0 -0.223358 0.096379 0.781202 31 1 0 3.612172 -3.005443 -2.872888 32 1 0 2.953422 -1.567302 -3.647140 33 1 0 4.690270 -1.613817 -1.142348 34 1 0 2.238251 -2.640656 -0.871111 35 1 0 1.127702 -2.361385 -2.215287 36 1 0 3.829990 -1.136867 3.320581 37 1 0 -0.340074 -0.159259 3.218192 38 1 0 5.145564 -0.919049 -2.693117 39 8 0 -3.939106 -0.221348 -2.136694 40 1 0 -3.837076 -0.832559 -2.869980 41 1 0 -2.600888 1.966182 -2.472893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832198 0.000000 3 C 2.856133 1.395717 0.000000 4 C 2.766212 1.393952 2.399623 0.000000 5 C 4.138118 2.417375 1.386350 2.771801 0.000000 6 C 4.079582 2.419436 2.774150 1.389368 2.401752 7 C 4.625543 2.795465 2.405686 2.403949 1.389977 8 O 3.311675 4.241681 5.604547 3.998392 6.528537 9 Si 4.601933 5.207682 6.598601 4.590310 7.330614 10 H 2.419307 3.504025 4.857643 3.473261 5.874641 11 C 1.869301 2.886050 3.504746 3.824036 4.728716 12 C 1.864387 2.923616 3.213991 4.181871 4.570841 13 C 4.945089 4.888988 6.181755 3.861561 6.594842 14 C 5.540825 5.152359 6.322422 3.943818 6.513706 15 C 5.183173 4.989201 6.192558 3.968130 6.530756 16 C 6.263139 5.496506 6.477206 4.138601 6.382385 17 C 5.944979 5.338927 6.344859 4.157516 6.394058 18 C 6.444851 5.583515 6.486645 4.240559 6.319901 19 H 5.761439 5.482945 6.644662 4.373450 6.877495 20 H 5.134130 5.207226 6.422790 4.413312 6.906175 21 H 6.948592 6.043376 6.900156 4.678452 6.651237 22 H 6.428699 5.783801 6.675266 4.705977 6.669339 23 H 7.237494 6.182844 6.915012 4.837396 6.543282 24 H 2.421395 3.777735 4.228961 4.896007 5.565456 25 H 2.473997 2.896295 2.869553 4.145026 4.095484 26 C 2.709196 3.945227 4.264330 5.101123 5.569826 27 C 2.746062 3.688778 3.671040 5.032751 4.987905 28 H 5.707948 3.878082 3.386294 3.386539 2.147074 29 H 3.019026 2.154409 1.083570 3.386962 2.135656 30 H 2.863074 2.151894 3.387264 1.085029 3.856738 31 H 3.699672 4.718125 4.860699 5.855511 6.063570 32 H 3.020048 4.584277 5.099545 5.648576 6.448042 33 H 3.165192 3.558605 3.161603 4.932208 4.343713 34 H 2.455503 2.736073 3.046607 3.652613 4.101969 35 H 2.470774 3.551908 4.370547 4.185871 5.503276 36 H 4.997804 3.395913 2.142009 3.854607 1.082821 37 H 4.905186 3.394650 3.856740 2.140742 3.387299 38 H 3.700480 4.711416 4.610056 6.063541 5.885685 39 O 5.859142 6.442749 7.801316 5.767088 8.470820 40 H 5.955127 6.717011 8.055731 6.194395 8.812629 41 H 5.124809 5.941374 7.322027 5.457530 8.135065 6 7 8 9 10 6 C 0.000000 7 C 1.386286 0.000000 8 O 5.215130 6.366673 0.000000 9 Si 5.592075 6.900663 1.634543 0.000000 10 H 4.794938 5.850915 0.970471 2.295738 0.000000 11 C 4.969357 5.346878 3.835593 5.393568 3.244549 12 C 5.301084 5.460816 4.968211 6.249309 4.036955 13 C 4.493675 5.872775 2.931247 1.859379 3.246646 14 C 4.241040 5.606286 3.679217 2.849686 4.076496 15 C 4.480953 5.790580 3.827251 2.832817 3.857524 16 C 3.985733 5.262139 4.932139 4.146542 5.180998 17 C 4.235771 5.452954 5.044414 4.137784 5.009557 18 C 3.981298 5.179202 5.503042 4.658277 5.574919 19 H 4.715100 6.027474 3.626460 2.973566 4.193470 20 H 5.096165 6.330787 3.894257 2.948855 3.808648 21 H 4.297863 5.445017 5.682826 4.994615 5.976062 22 H 4.702954 5.768274 5.852849 4.979435 5.706908 23 H 4.289685 5.300729 6.549023 5.741244 6.576175 24 H 6.093249 6.375458 5.010856 6.229246 4.086085 25 H 5.077654 5.058669 5.655518 6.784335 4.699748 26 C 6.234446 6.434162 4.936828 6.527769 4.283155 27 C 6.063351 6.046740 5.700604 7.167344 4.876682 28 H 2.145513 1.082619 7.313019 7.731695 6.851743 29 H 3.857633 3.382047 6.115243 7.258767 5.306526 30 H 2.140848 3.382267 3.132435 3.534845 2.742837 31 H 6.886232 6.978131 5.720880 7.341853 5.169606 32 H 6.891737 7.236197 4.738677 6.318567 4.126897 33 H 5.763863 5.524049 6.257975 7.698402 5.453280 34 H 4.567917 4.757462 4.492139 5.960832 3.964722 35 H 5.355947 5.924300 3.260439 4.862537 2.912485 36 H 3.383881 2.147587 7.562781 8.406503 6.887785 37 H 1.082642 2.148895 5.441483 5.525015 5.178875 38 H 7.085339 7.011753 6.537000 7.999473 5.710588 39 O 6.642999 7.962192 2.609385 1.638113 3.530609 40 H 7.148825 8.412854 2.684419 2.242858 3.649078 41 H 6.510296 7.784159 2.551913 1.479034 2.919705 11 12 13 14 15 11 C 0.000000 12 C 2.697302 0.000000 13 C 5.985230 6.641746 0.000000 14 C 6.320663 7.328663 1.398273 0.000000 15 C 6.556059 6.662830 1.396043 2.398771 0.000000 16 C 7.143289 7.963384 2.423134 1.387402 2.772211 17 C 7.349912 7.349698 2.425481 2.776712 1.389234 18 C 7.619313 7.971867 2.799575 2.405124 2.402076 19 H 6.227017 7.611275 2.151391 1.084222 3.384338 20 H 6.649794 6.426654 2.152030 3.386811 1.085344 21 H 7.642209 8.665501 3.402428 2.145185 3.855101 22 H 7.980255 7.636295 3.403909 3.859364 2.147372 23 H 8.419856 8.678617 3.882588 3.386607 3.384500 24 H 3.334814 1.091331 6.813867 7.668985 6.776317 25 H 3.542013 1.090067 6.918433 7.581899 6.752219 26 C 1.529690 2.454318 7.285333 7.753466 7.752042 27 C 2.449193 1.532705 7.684550 8.221962 7.894562 28 H 6.374573 6.499916 6.542972 6.127449 6.410430 29 H 3.420625 2.766564 7.040186 7.269328 7.056119 30 H 3.987763 4.519137 2.807781 3.031469 3.055787 31 H 2.179795 3.431112 8.119383 8.471363 8.677459 32 H 2.161129 2.751767 7.313124 7.924966 7.787199 33 H 2.743995 2.168989 8.013444 8.400733 8.217282 34 H 1.091527 3.233572 6.297096 6.418640 6.881125 35 H 1.089261 3.599957 5.669574 5.965545 6.436935 36 H 5.436124 5.134017 7.670275 7.557843 7.571281 37 H 5.801102 6.256692 4.151573 3.674918 4.126292 38 H 3.425787 2.182687 8.611257 9.224386 8.768057 39 O 6.253852 7.563289 2.819302 3.219552 4.033611 40 H 6.100211 7.604870 3.667773 4.018997 4.890154 41 H 6.154546 6.499928 2.708858 3.973974 3.072008 16 17 18 19 20 16 C 0.000000 17 C 2.405499 0.000000 18 C 1.390247 1.387636 0.000000 19 H 2.140655 3.860892 3.384771 0.000000 20 H 3.857469 2.139114 3.380471 4.287764 0.000000 21 H 1.082902 3.386671 2.147227 2.463612 4.940340 22 H 3.387693 1.082654 2.145991 4.943542 2.460708 23 H 2.147584 2.145077 1.083017 4.277818 4.273737 24 H 8.393462 7.581006 8.352264 7.980663 6.377197 25 H 8.046291 7.263166 7.896407 7.979471 6.513902 26 C 8.595086 8.590601 8.983615 7.689431 7.688885 27 C 8.899000 8.592639 9.071383 8.338388 7.753896 28 H 5.562104 5.867538 5.418369 6.556255 7.022409 29 H 7.508981 7.296919 7.520860 7.549802 7.179734 30 H 3.464813 3.483142 3.669991 3.504636 3.543559 31 H 9.308323 9.493490 9.788554 8.304068 8.678027 32 H 8.883040 8.757454 9.265148 7.857763 7.609976 33 H 8.948773 8.771807 9.123929 8.511181 8.186081 34 H 7.092110 7.510777 7.608923 6.290403 7.112330 35 H 6.932830 7.341254 7.564041 5.722766 6.574941 36 H 7.359030 7.366850 7.259792 7.906335 7.928930 37 H 3.136302 3.651645 3.121025 4.216169 4.905695 38 H 9.922817 9.495007 10.048575 9.353990 8.535246 39 O 4.571565 5.182472 5.399899 2.854005 4.327619 40 H 5.388161 6.070661 6.276794 3.507408 5.119444 41 H 5.112913 4.449843 5.305653 4.298054 2.672351 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473337 2.472394 0.000000 24 H 9.180013 7.817742 9.112235 0.000000 25 H 8.744954 7.422041 8.497616 1.753612 0.000000 26 C 9.138084 9.127279 9.779644 2.890412 3.409317 27 C 9.488829 8.968852 9.774134 2.166798 2.211479 28 H 5.586755 6.116982 5.328617 7.419616 6.036430 29 H 7.951148 7.588942 7.970190 3.829476 2.371254 30 H 4.153802 4.178654 4.455670 5.049836 4.645533 31 H 9.763718 10.072833 10.565534 3.896639 4.290067 32 H 9.501719 9.288474 10.129496 2.765531 3.814826 33 H 9.447260 9.143963 9.739918 3.047645 2.443888 34 H 7.462623 8.156385 8.318365 4.081602 3.848788 35 H 7.407949 8.075026 8.434883 4.047498 4.503768 36 H 7.561923 7.573771 7.388326 6.150977 4.554608 37 H 3.352770 4.178792 3.326504 6.980102 6.062659 38 H 10.543117 9.813482 10.752145 2.408540 2.709237 39 O 5.183169 6.119725 6.446815 7.574440 8.190701 40 H 5.932193 7.006042 7.323487 7.588739 8.334459 41 H 6.068923 5.051882 6.356483 6.245518 6.999608 26 27 28 29 30 26 C 0.000000 27 C 1.527225 0.000000 28 H 7.456360 7.045641 0.000000 29 H 3.792254 2.938341 4.273030 0.000000 30 H 5.329380 5.460384 4.276132 4.291031 0.000000 31 H 1.091101 2.187037 7.945105 4.312519 6.138808 32 H 1.093849 2.154327 8.288424 4.682082 5.698244 33 H 2.148170 1.092976 6.450927 2.267584 5.546941 34 H 2.170475 2.818097 5.718295 2.998166 4.034974 35 H 2.197573 3.416092 6.928842 4.432216 4.104256 36 H 6.093607 5.370867 2.473959 2.453435 4.939532 37 H 7.144705 7.069181 2.480297 4.940252 2.453139 38 H 2.185862 1.091156 7.986981 3.769319 6.475130 39 O 7.418812 8.287733 8.723631 8.471684 4.735172 40 H 7.177969 8.185323 9.216390 8.640999 5.220442 41 H 7.064072 7.568139 8.637623 7.898540 4.442741 31 32 33 34 35 31 H 0.000000 32 H 1.761155 0.000000 33 H 2.468540 3.048408 0.000000 34 H 2.455166 3.061029 2.672146 0.000000 35 H 2.649498 2.452350 3.794989 1.765820 0.000000 36 H 6.472872 7.035821 4.570043 4.729195 6.280736 37 H 7.798863 7.743544 6.814279 5.433919 6.043709 38 H 2.595506 2.477071 1.759227 3.838764 4.295564 39 O 8.081767 7.183313 8.797376 6.753850 5.500771 40 H 7.759686 6.874204 8.735599 6.646374 5.235929 41 H 7.967382 6.686907 8.230901 6.870657 5.718092 36 37 38 39 40 36 H 0.000000 37 H 4.284348 0.000000 38 H 6.159767 8.100189 0.000000 39 O 9.538285 6.452263 9.128396 0.000000 40 H 9.858983 7.053240 8.984797 0.960051 0.000000 41 H 9.195077 6.482069 8.269255 2.586337 3.085253 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3650647 0.1916844 0.1393520 Leave Link 202 at Fri Mar 2 12:28:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7597471254 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027477336 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7569993918 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3508 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 392.355 Ang**2 GePol: Cavity volume = 494.024 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147703859 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7422290059 Hartrees. Leave Link 301 at Fri Mar 2 12:28:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40796 LenP2D= 87903. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 12:28:23 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:28:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000084 0.000071 0.000026 Rot= 1.000000 0.000045 -0.000032 -0.000033 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18706857886 Leave Link 401 at Fri Mar 2 12:28:31 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2835. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1853 358. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-14 for 1175 1155. E= -1403.72420212123 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72420212123 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.39D-04 OVMax= 9.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72422399445 Delta-E= -0.000021873212 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72422399445 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-01 0.110D+01 Coeff: -0.961D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.51D-04 DE=-2.19D-05 OVMax= 2.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.08D+00 E= -1403.72422492153 Delta-E= -0.000000927088 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72422492153 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.462D+00 0.594D+00 Coeff: -0.566D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=5.24D-05 DE=-9.27D-07 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72422509471 Delta-E= -0.000000173173 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72422509471 IErMin= 4 ErrMin= 6.24D-06 ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.846D-01 0.205D+00 0.878D+00 Coeff: 0.194D-02-0.846D-01 0.205D+00 0.878D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=1.50D-05 DE=-1.73D-07 OVMax= 3.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.09D+00 9.01D-01 1.02D+00 E= -1403.72422511805 Delta-E= -0.000000023347 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72422511805 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.552D-01 0.716D-01 0.390D+00 0.591D+00 Coeff: 0.287D-02-0.552D-01 0.716D-01 0.390D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=2.95D-06 DE=-2.33D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 1.09D+00 9.13D-01 1.05D+00 9.07D-01 E= -1403.72422511966 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72422511966 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.948D-02-0.209D-02 0.184D-01 0.227D+00 0.765D+00 Coeff: 0.896D-03-0.948D-02-0.209D-02 0.184D-01 0.227D+00 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.04D-06 DE=-1.61D-09 OVMax= 4.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.09D+00 9.20D-01 1.06D+00 9.89D-01 CP: 1.01D+00 E= -1403.72422511999 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72422511999 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.398D-02-0.961D-02-0.447D-01 0.119D-03 0.288D+00 Coeff-Com: 0.762D+00 Coeff: -0.571D-04 0.398D-02-0.961D-02-0.447D-01 0.119D-03 0.288D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=8.85D-07 DE=-3.22D-10 OVMax= 2.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 1.09D+00 9.20D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.71D-01 E= -1403.72422511995 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72422511999 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04 0.274D-02-0.464D-02-0.241D-01-0.182D-01 0.818D-01 Coeff-Com: 0.367D+00 0.596D+00 Coeff: -0.974D-04 0.274D-02-0.464D-02-0.241D-01-0.182D-01 0.818D-01 Coeff: 0.367D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.66D-07 DE= 3.32D-11 OVMax= 3.71D-07 Error on total polarization charges = 0.00962 SCF Done: E(RM062X) = -1403.72422512 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398791055108D+03 PE=-6.846458971924D+03 EE= 2.271201462689D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 12:41:38 2018, MaxMem= 3087007744 cpu: 9372.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44243011D+02 Leave Link 801 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:41:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40796 LenP2D= 87903. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 12:41:59 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:42:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:45:48 2018, MaxMem= 3087007744 cpu: 2739.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.42720482D+00-3.34803675D-01 3.33515815D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247034 -0.000217021 0.000117384 2 6 -0.000035790 -0.000034293 0.000050757 3 6 0.000001464 0.000022918 0.000015921 4 6 -0.000016508 -0.000050920 0.000089149 5 6 0.000060480 0.000059571 0.000020808 6 6 0.000043206 -0.000014547 0.000095325 7 6 0.000078643 0.000041148 0.000060414 8 8 -0.000109882 -0.000070568 -0.000111393 9 14 -0.000052921 0.000053898 -0.000133534 10 1 -0.000018478 -0.000016055 -0.000003454 11 6 0.000054074 -0.000072582 0.000072651 12 6 -0.000146391 0.000070320 -0.000002583 13 6 0.000034211 0.000000139 -0.000046342 14 6 0.000072003 -0.000016876 -0.000044911 15 6 0.000044811 -0.000004870 -0.000039902 16 6 0.000118962 -0.000042096 -0.000040284 17 6 0.000089122 -0.000028977 -0.000035132 18 6 0.000126766 -0.000045948 -0.000033873 19 1 0.000005741 -0.000001227 -0.000003906 20 1 0.000001335 0.000000375 -0.000003004 21 1 0.000012651 -0.000004465 -0.000003806 22 1 0.000007966 -0.000002784 -0.000002628 23 1 0.000013673 -0.000005522 -0.000003466 24 1 -0.000018993 0.000001604 0.000001527 25 1 -0.000016012 0.000008892 -0.000002074 26 6 0.000025520 0.000024269 0.000036945 27 6 -0.000039660 0.000130988 -0.000005354 28 1 0.000010259 0.000006033 0.000004283 29 1 -0.000002039 0.000003515 -0.000001159 30 1 -0.000002742 -0.000007967 0.000011096 31 1 0.000007832 0.000009490 0.000003513 32 1 -0.000002550 -0.000002881 0.000005436 33 1 0.000001301 0.000017429 -0.000003432 34 1 0.000010222 -0.000000925 0.000003955 35 1 0.000010501 -0.000012142 0.000009419 36 1 0.000006114 0.000009109 -0.000001519 37 1 0.000005503 -0.000002632 0.000010508 38 1 -0.000010170 0.000015679 -0.000001082 39 8 -0.000116282 0.000167785 -0.000080074 40 1 -0.000011073 0.000010949 -0.000004206 41 1 0.000004166 0.000001188 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247034 RMS 0.000056786 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:45:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 300 Point Number: 157 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.840546 -0.236700 -1.174956 2 6 1.867128 -0.396889 0.650032 3 6 3.002760 -0.741119 1.384793 4 6 0.669220 -0.184493 1.330477 5 6 2.939776 -0.873092 2.763409 6 6 0.601692 -0.326258 2.710943 7 6 1.736909 -0.668534 3.429219 8 8 -1.329725 -0.220214 -2.132193 9 14 -2.633254 0.683448 -1.737306 10 1 -0.426791 0.087673 -1.954066 11 6 2.040903 -2.007803 -1.738281 12 6 3.595945 0.193582 -1.632525 13 6 -2.762143 1.067410 0.077425 14 6 -3.247591 0.124445 0.988646 15 6 -2.329340 2.300366 0.568787 16 6 -3.299046 0.406664 2.346066 17 6 -2.372096 2.586579 1.927546 18 6 -2.859247 1.638817 2.816345 19 1 -3.598121 -0.836555 0.629277 20 1 -1.956577 3.053363 -0.118246 21 1 -3.683628 -0.331310 3.039007 22 1 -2.031434 3.547779 2.291117 23 1 -2.900206 1.860416 3.875658 24 1 3.547923 0.871454 -2.486450 25 1 4.089161 0.733525 -0.824165 26 6 3.243505 -1.996116 -2.683565 27 6 4.300313 -1.108493 -2.029578 28 1 1.689019 -0.773255 4.505697 29 1 3.947153 -0.908562 0.880603 30 1 -0.223358 0.096379 0.781202 31 1 3.612172 -3.005443 -2.872888 32 1 2.953422 -1.567302 -3.647140 33 1 4.690270 -1.613817 -1.142348 34 1 2.238251 -2.640656 -0.871111 35 1 1.127702 -2.361385 -2.215287 36 1 3.829990 -1.136867 3.320581 37 1 -0.340074 -0.159259 3.218192 38 1 5.145564 -0.919049 -2.693117 39 8 -3.939106 -0.221348 -2.136694 40 1 -3.837076 -0.832559 -2.869980 41 1 -2.600888 1.966182 -2.472893 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.22911 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. Point Number158 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:45:49 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.837527 -0.239243 -1.173527 2 6 0 1.865993 -0.397942 0.651557 3 6 0 3.002839 -0.740420 1.385281 4 6 0 0.668697 -0.186064 1.333230 5 6 0 2.941659 -0.871259 2.764072 6 6 0 0.602995 -0.326705 2.713912 7 6 0 1.739379 -0.667279 3.431128 8 8 0 -1.332470 -0.221997 -2.134853 9 14 0 -2.633945 0.684201 -1.739052 10 1 0 -0.429049 0.083325 -1.954608 11 6 0 2.042501 -2.010034 -1.736065 12 6 0 3.591410 0.195786 -1.632565 13 6 0 -2.761071 1.067436 0.075962 14 6 0 -3.245346 0.123897 0.987225 15 6 0 -2.327944 2.300195 0.567504 16 6 0 -3.295343 0.405366 2.344843 17 6 0 -2.369319 2.585701 1.926464 18 6 0 -2.855313 1.637382 2.815291 19 1 0 -3.596037 -0.837010 0.627756 20 1 0 -1.956019 3.053588 -0.119542 21 1 0 -3.678990 -0.333064 3.037819 22 1 0 -2.028444 3.546774 2.290172 23 1 0 -2.895161 1.858412 3.874766 24 1 0 3.540919 0.873253 -2.486664 25 1 0 4.083674 0.737292 -0.824671 26 6 0 3.244241 -1.995330 -2.682411 27 6 0 4.299112 -1.104452 -2.029732 28 1 0 1.692864 -0.771112 4.507752 29 1 0 3.946790 -0.907330 0.880087 30 1 0 -0.224814 0.093583 0.784822 31 1 0 3.615576 -3.003686 -2.871679 32 1 0 2.952066 -1.567709 -3.645887 33 1 0 4.691367 -1.608334 -1.142693 34 1 0 2.242343 -2.641928 -0.868770 35 1 0 1.129920 -2.366432 -2.212169 36 1 0 3.832798 -1.133674 3.320408 37 1 0 -0.338309 -0.160166 3.222151 38 1 0 5.143203 -0.912869 -2.694129 39 8 0 -3.941895 -0.217533 -2.138561 40 1 0 -3.841216 -0.828882 -2.871921 41 1 0 -2.599387 1.967313 -2.473885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832192 0.000000 3 C 2.855981 1.395729 0.000000 4 C 2.766374 1.393947 2.399633 0.000000 5 C 4.138024 2.417397 1.386336 2.771851 0.000000 6 C 4.079693 2.419410 2.774108 1.389380 2.401750 7 C 4.625548 2.795458 2.405654 2.403977 1.389981 8 O 3.312601 4.245610 5.608477 4.004194 6.533697 9 Si 4.600720 5.209173 6.600328 4.593879 7.333822 10 H 2.418988 3.505843 4.859143 3.476708 5.876976 11 C 1.869268 2.886302 3.503850 3.825543 4.728269 12 C 1.864423 2.923490 3.214077 4.181388 4.570687 13 C 4.941229 4.887572 6.181045 3.862033 6.595878 14 C 5.535008 5.148861 6.320230 3.941514 6.513567 15 C 5.179873 4.987596 6.191231 3.968334 6.530831 16 C 6.256261 5.491075 6.473074 4.133614 6.380103 17 C 5.940354 5.335295 6.341611 4.155014 6.392077 18 C 6.438567 5.578083 6.482038 4.235576 6.316707 19 H 5.755482 5.479701 6.642917 4.371428 6.877971 20 H 5.132700 5.207247 6.422559 4.415317 6.907019 21 H 6.940907 6.036993 6.895191 4.672217 6.648126 22 H 6.424708 5.780353 6.671782 4.703656 6.666747 23 H 7.230750 6.176470 6.909259 4.831186 6.538594 24 H 2.421471 3.777532 4.229117 4.895243 5.565309 25 H 2.473965 2.895880 2.869795 4.143814 4.095206 26 C 2.709136 3.945449 4.263707 5.102181 5.569495 27 C 2.746102 3.688975 3.670852 5.033177 4.987747 28 H 5.707954 3.878075 3.386267 3.386560 2.147076 29 H 3.018718 2.154396 1.083570 3.386955 2.135648 30 H 2.863416 2.151936 3.387308 1.085042 3.856799 31 H 3.699638 4.718489 4.859992 5.856992 6.063258 32 H 3.019865 4.584315 5.098984 5.649277 6.447692 33 H 3.165401 3.559090 3.161495 4.933044 4.343682 34 H 2.455534 2.736514 3.045460 3.654646 4.101445 35 H 2.470711 3.552138 4.369597 4.187671 5.502809 36 H 4.997656 3.395938 2.142008 3.854657 1.082821 37 H 4.905354 3.394618 3.856690 2.140736 3.387282 38 H 3.700472 4.711568 4.610041 6.063751 5.885617 39 O 5.859477 6.445841 7.805139 5.771645 8.476230 40 H 5.956537 6.721074 8.060563 6.199663 8.818934 41 H 5.123088 5.941586 7.321879 5.459994 8.136147 6 7 8 9 10 6 C 0.000000 7 C 1.386275 0.000000 8 O 5.221830 6.372965 0.000000 9 Si 5.597195 6.905304 1.634530 0.000000 10 H 4.798783 5.854199 0.970505 2.295448 0.000000 11 C 4.970721 5.347406 3.840123 5.397042 3.246302 12 C 5.300517 5.460392 4.967035 6.245393 4.034904 13 C 4.496593 5.875409 2.931082 1.859383 3.244998 14 C 4.241959 5.607683 3.677786 2.849620 4.072782 15 C 4.483088 5.792182 3.828205 2.832891 3.857636 16 C 3.983614 5.261085 4.930936 4.146492 5.177319 17 C 4.235190 5.452274 5.045049 4.137842 5.008916 18 C 3.978418 5.177057 5.502751 4.658283 5.572592 19 H 4.716389 6.029459 3.624085 2.973464 4.188727 20 H 5.099353 6.333094 3.896119 2.948964 3.810717 21 H 4.294223 5.442896 5.681112 4.994541 5.971584 22 H 4.701900 5.766846 5.853961 4.979518 5.707162 23 H 4.284788 5.296687 6.548711 5.741250 6.573753 24 H 6.092396 6.374876 5.007321 6.222829 4.082611 25 H 5.076297 5.057704 5.654329 6.779773 4.697777 26 C 6.235447 6.434570 4.938707 6.528621 4.282940 27 C 6.063689 6.046846 5.701272 7.165965 4.875651 28 H 2.145501 1.082619 7.319725 7.737039 6.855266 29 H 3.857591 3.382026 6.118018 7.259403 5.307058 30 H 2.140864 3.382292 3.138630 3.538740 2.747052 31 H 6.887720 6.978845 5.723973 7.344376 5.170073 32 H 6.892407 7.236403 4.738293 6.317486 4.125322 33 H 5.764612 5.524459 6.260425 7.698802 5.453400 34 H 4.569828 4.758291 4.498703 5.966465 3.967668 35 H 5.357649 5.924977 3.266182 4.867944 2.915139 36 H 3.383884 2.147600 7.567763 8.409612 6.889864 37 H 1.082633 2.148866 5.448823 5.531404 5.183276 38 H 7.085477 7.011783 6.536394 7.996676 5.708703 39 O 6.649393 7.968725 2.609431 1.638129 3.530501 40 H 7.155747 8.420070 2.684285 2.242837 3.649174 41 H 6.513909 7.786858 2.552077 1.479037 2.920518 11 12 13 14 15 11 C 0.000000 12 C 2.697309 0.000000 13 C 5.985698 6.635726 0.000000 14 C 6.319122 7.321865 1.398281 0.000000 15 C 6.556317 6.656395 1.396032 2.398763 0.000000 16 C 7.140067 7.955568 2.423139 1.387390 2.772214 17 C 7.348405 7.342252 2.425480 2.776702 1.389244 18 C 7.616237 7.963784 2.799579 2.405118 2.402080 19 H 6.225492 7.604941 2.151409 1.084225 3.384338 20 H 6.651434 6.421078 2.152006 3.386796 1.085340 21 H 7.637909 8.657418 3.402436 2.145180 3.855105 22 H 7.978803 7.628876 3.403907 3.859353 2.147381 23 H 8.415866 8.670099 3.882594 3.386601 3.384507 24 H 3.334966 1.091328 6.805868 7.660472 6.768135 25 H 3.541868 1.090067 6.911634 7.574547 6.744603 26 C 1.529695 2.454322 7.283745 7.750620 7.750015 27 C 2.449206 1.532711 7.680966 8.217647 7.890192 28 H 6.375141 6.499450 6.546645 6.130341 6.412907 29 H 3.418555 2.767052 7.038588 7.266480 7.053950 30 H 3.990087 4.518602 2.807753 3.027458 3.056063 31 H 2.179800 3.431123 8.119375 8.470252 8.676667 32 H 2.161106 2.751753 7.309999 7.920554 7.784077 33 H 2.744074 2.169038 8.011473 8.398130 8.214140 34 H 1.091525 3.233571 6.299687 6.419442 6.882949 35 H 1.089265 3.599977 5.671579 5.964966 6.439007 36 H 5.435172 5.133972 7.671404 7.558132 7.571307 37 H 5.802945 6.256010 4.156356 3.677833 4.130276 38 H 3.425786 2.182681 8.606542 9.219274 8.762423 39 O 6.260037 7.561583 2.819504 3.220604 4.033184 40 H 6.107653 7.604596 3.667799 4.019434 4.889862 41 H 6.157175 6.494005 2.708807 3.974258 3.071569 16 17 18 19 20 16 C 0.000000 17 C 2.405498 0.000000 18 C 1.390256 1.387629 0.000000 19 H 2.140631 3.860885 3.384760 0.000000 20 H 3.857468 2.139130 3.380476 4.287758 0.000000 21 H 1.082903 3.386671 2.147236 2.463583 4.940341 22 H 3.387693 1.082654 2.145982 4.943535 2.460732 23 H 2.147592 2.145073 1.083018 4.277803 4.273749 24 H 8.384322 7.572257 8.343045 7.972500 6.369729 25 H 8.037779 7.254411 7.887270 7.972826 6.506944 26 C 8.590855 8.587178 8.979192 7.686894 7.687820 27 C 8.893380 8.587006 9.065192 8.334696 7.750147 28 H 5.562777 5.867927 5.417673 6.559816 7.025278 29 H 7.504477 7.293106 7.515929 7.547375 7.178530 30 H 3.458182 3.480359 3.664102 3.500832 3.546347 31 H 9.305619 9.491174 9.785374 8.303487 8.677989 32 H 8.877612 8.753230 9.259864 7.853382 7.607943 33 H 8.944575 8.767150 9.118809 8.509436 8.183403 34 H 7.090788 7.510583 7.607292 6.291582 7.115229 35 H 6.930525 7.341428 7.562272 5.721799 6.578656 36 H 7.357362 7.364990 7.257047 7.907338 7.929491 37 H 3.135849 3.652888 3.119619 4.219217 4.910409 38 H 9.916554 9.488301 10.041601 9.349599 8.529961 39 O 4.572412 5.182234 5.400188 2.855851 4.326705 40 H 5.388503 6.070449 6.276850 3.508264 5.118899 41 H 5.113137 4.449539 5.305632 4.298572 2.671487 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473345 2.472387 0.000000 24 H 9.170725 7.809205 9.102826 0.000000 25 H 8.736329 7.413058 8.487977 1.753651 0.000000 26 C 9.133197 9.123745 9.774464 2.890519 3.409263 27 C 9.482891 8.962892 9.767252 2.166786 2.211472 28 H 5.586538 6.116366 5.325884 7.418969 6.035395 29 H 7.945950 7.584907 7.964278 3.830172 2.372703 30 H 4.146005 4.176564 4.448946 5.048886 4.644125 31 H 9.760383 10.070163 10.561449 3.896724 4.290020 32 H 9.495640 9.284407 10.123664 2.765653 3.814817 33 H 9.442768 9.138684 9.733890 3.047632 2.443847 34 H 7.460193 8.155891 8.315536 4.081712 3.848581 35 H 7.404227 8.075416 8.432162 4.047692 4.503656 36 H 7.559616 7.571139 7.384126 6.151019 4.554683 37 H 3.350227 4.179300 3.322357 6.979035 6.061034 38 H 10.536721 9.806334 10.744564 2.408441 2.709337 39 O 5.184340 6.119230 6.447116 7.569906 8.188270 40 H 5.932720 7.005691 7.323547 7.585618 8.333548 41 H 6.069279 5.051426 6.356469 6.237026 6.992580 26 27 28 29 30 26 C 0.000000 27 C 1.527222 0.000000 28 H 7.456804 7.045732 0.000000 29 H 3.790608 2.937692 4.273019 0.000000 30 H 5.331005 5.461035 4.276142 4.291058 0.000000 31 H 1.091097 2.187049 7.945892 4.310470 6.140983 32 H 1.093852 2.154321 8.288666 4.680813 5.699442 33 H 2.148179 1.092977 6.451316 2.266591 5.548032 34 H 2.170526 2.818149 5.719166 2.995408 4.037852 35 H 2.197544 3.416087 6.929594 4.430099 4.107180 36 H 6.092840 5.370503 2.473975 2.453446 4.939592 37 H 7.146072 7.069627 2.480260 4.940202 2.453129 38 H 2.185844 1.091154 7.986991 3.769145 6.475465 39 O 7.422728 8.289310 8.731004 8.474633 4.739162 40 H 7.183330 8.188417 9.224367 8.645042 5.225043 41 H 7.063570 7.564543 8.640929 7.897160 4.446193 31 32 33 34 35 31 H 0.000000 32 H 1.761157 0.000000 33 H 2.468547 3.048409 0.000000 34 H 2.455256 3.061051 2.672277 0.000000 35 H 2.649440 2.452289 3.795048 1.765815 0.000000 36 H 6.471945 7.035151 4.569651 4.727959 6.279701 37 H 7.800870 7.744526 6.815181 5.436409 6.046084 38 H 2.595512 2.477043 1.759199 3.838824 4.295529 39 O 8.087983 7.184824 8.801095 6.762755 5.508765 40 H 7.767466 6.877032 8.740866 6.656534 5.245144 41 H 7.968365 6.684954 8.228756 6.874871 5.723424 36 37 38 39 40 36 H 0.000000 37 H 4.284333 0.000000 38 H 6.159592 8.100364 0.000000 39 O 9.543873 6.459594 9.128590 0.000000 40 H 9.865513 7.060825 8.986571 0.960052 0.000000 41 H 9.195813 6.487177 8.263877 2.586179 3.085333 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3647774 0.1918248 0.1393791 Leave Link 202 at Fri Mar 2 12:45:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.7924911249 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027480377 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.7897430872 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3508 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.73% GePol: Cavity surface area = 392.401 Ang**2 GePol: Cavity volume = 494.061 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147712381 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.7749718491 Hartrees. Leave Link 301 at Fri Mar 2 12:45:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40801 LenP2D= 87916. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 12:45:53 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:45:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000083 0.000071 0.000026 Rot= 1.000000 0.000044 -0.000032 -0.000033 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18708539147 Leave Link 401 at Fri Mar 2 12:46:01 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2033 1691. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-14 for 1220 1156. E= -1403.72422168179 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72422168179 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.47D-04 OVMax= 9.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72424328542 Delta-E= -0.000021603625 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72424328542 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-01 0.110D+01 Coeff: -0.958D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=1.49D-04 DE=-2.16D-05 OVMax= 2.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.08D+00 E= -1403.72424420112 Delta-E= -0.000000915704 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72424420112 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.462D+00 0.594D+00 Coeff: -0.565D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=5.22D-05 DE=-9.16D-07 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72424437227 Delta-E= -0.000000171145 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72424437227 IErMin= 4 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.849D-01 0.205D+00 0.878D+00 Coeff: 0.195D-02-0.849D-01 0.205D+00 0.878D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.48D-05 DE=-1.71D-07 OVMax= 3.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 9.02D-01 1.02D+00 E= -1403.72424439534 Delta-E= -0.000000023072 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72424439534 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.553D-01 0.715D-01 0.390D+00 0.591D+00 Coeff: 0.287D-02-0.553D-01 0.715D-01 0.390D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=2.93D-06 DE=-2.31D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 1.09D+00 9.13D-01 1.05D+00 9.06D-01 E= -1403.72424439692 Delta-E= -0.000000001582 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72424439692 IErMin= 6 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-03-0.946D-02-0.215D-02 0.183D-01 0.227D+00 0.765D+00 Coeff: 0.893D-03-0.946D-02-0.215D-02 0.183D-01 0.227D+00 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.01D-06 DE=-1.58D-09 OVMax= 4.92D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.09D+00 9.20D-01 1.06D+00 9.89D-01 CP: 1.01D+00 E= -1403.72424439706 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72424439706 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04 0.399D-02-0.962D-02-0.447D-01 0.353D-03 0.288D+00 Coeff-Com: 0.762D+00 Coeff: -0.574D-04 0.399D-02-0.962D-02-0.447D-01 0.353D-03 0.288D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.73D-07 DE=-1.37D-10 OVMax= 2.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 1.09D+00 9.20D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.70D-01 E= -1403.72424439714 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72424439714 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04 0.274D-02-0.465D-02-0.241D-01-0.180D-01 0.820D-01 Coeff-Com: 0.367D+00 0.595D+00 Coeff: -0.971D-04 0.274D-02-0.465D-02-0.241D-01-0.180D-01 0.820D-01 Coeff: 0.367D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.63D-07 DE=-8.37D-11 OVMax= 3.69D-07 Error on total polarization charges = 0.00962 SCF Done: E(RM062X) = -1403.72424440 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398791041881D+03 PE=-6.846523789961D+03 EE= 2.271233531833D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 9366.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44460826D+02 Leave Link 801 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:59:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40801 LenP2D= 87916. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Fri Mar 2 12:59:29 2018, MaxMem= 3087007744 cpu: 239.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:59:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:03:17 2018, MaxMem= 3087007744 cpu: 2742.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.43049353D+00-3.34843358D-01 3.35665510D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246795 -0.000212149 0.000118381 2 6 -0.000035836 -0.000033769 0.000050983 3 6 0.000001404 0.000022815 0.000015755 4 6 -0.000016328 -0.000050455 0.000089564 5 6 0.000060420 0.000058725 0.000020661 6 6 0.000043376 -0.000014892 0.000095655 7 6 0.000078854 0.000040127 0.000060360 8 8 -0.000108374 -0.000069043 -0.000111322 9 14 -0.000052811 0.000052323 -0.000133592 10 1 -0.000018546 -0.000015946 -0.000003416 11 6 0.000051633 -0.000070040 0.000071229 12 6 -0.000146145 0.000069896 -0.000001913 13 6 0.000034344 -0.000000347 -0.000046517 14 6 0.000072388 -0.000017264 -0.000044884 15 6 0.000044998 -0.000005283 -0.000040299 16 6 0.000119604 -0.000042374 -0.000040412 17 6 0.000089650 -0.000029289 -0.000035711 18 6 0.000127658 -0.000046198 -0.000034264 19 1 0.000005755 -0.000001257 -0.000003885 20 1 0.000001331 0.000000336 -0.000003045 21 1 0.000012724 -0.000004482 -0.000003812 22 1 0.000008008 -0.000002812 -0.000002700 23 1 0.000013768 -0.000005543 -0.000003552 24 1 -0.000018920 0.000001641 0.000001490 25 1 -0.000015863 0.000008848 -0.000001964 26 6 0.000023350 0.000025117 0.000036610 27 6 -0.000041125 0.000130116 -0.000004868 28 1 0.000010277 0.000005883 0.000004343 29 1 -0.000002060 0.000003500 -0.000001167 30 1 -0.000002859 -0.000007837 0.000010941 31 1 0.000007577 0.000009417 0.000003498 32 1 -0.000002686 -0.000002658 0.000005212 33 1 0.000001195 0.000017169 -0.000003162 34 1 0.000009940 -0.000001000 0.000004082 35 1 0.000010057 -0.000011928 0.000009093 36 1 0.000006142 0.000008986 -0.000001511 37 1 0.000005538 -0.000002666 0.000010553 38 1 -0.000010129 0.000015537 -0.000000993 39 8 -0.000114598 0.000164865 -0.000079273 40 1 -0.000010970 0.000010836 -0.000004144 41 1 0.000004052 0.000001100 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246795 RMS 0.000056446 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:03:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 300 Point Number: 158 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.837527 -0.239243 -1.173527 2 6 1.865993 -0.397942 0.651557 3 6 3.002839 -0.740420 1.385281 4 6 0.668697 -0.186064 1.333230 5 6 2.941659 -0.871259 2.764072 6 6 0.602995 -0.326705 2.713912 7 6 1.739379 -0.667279 3.431128 8 8 -1.332470 -0.221997 -2.134853 9 14 -2.633945 0.684201 -1.739052 10 1 -0.429049 0.083325 -1.954608 11 6 2.042501 -2.010034 -1.736065 12 6 3.591410 0.195786 -1.632565 13 6 -2.761071 1.067436 0.075962 14 6 -3.245346 0.123897 0.987225 15 6 -2.327944 2.300195 0.567504 16 6 -3.295343 0.405366 2.344843 17 6 -2.369319 2.585701 1.926464 18 6 -2.855313 1.637382 2.815291 19 1 -3.596037 -0.837010 0.627756 20 1 -1.956019 3.053588 -0.119542 21 1 -3.678990 -0.333064 3.037819 22 1 -2.028444 3.546774 2.290172 23 1 -2.895161 1.858412 3.874766 24 1 3.540919 0.873253 -2.486664 25 1 4.083674 0.737292 -0.824671 26 6 3.244241 -1.995330 -2.682411 27 6 4.299112 -1.104452 -2.029732 28 1 1.692864 -0.771112 4.507752 29 1 3.946790 -0.907330 0.880087 30 1 -0.224814 0.093583 0.784822 31 1 3.615576 -3.003686 -2.871679 32 1 2.952066 -1.567709 -3.645887 33 1 4.691367 -1.608334 -1.142693 34 1 2.242343 -2.641928 -0.868770 35 1 1.129920 -2.366432 -2.212169 36 1 3.832798 -1.133674 3.320408 37 1 -0.338309 -0.160166 3.222151 38 1 5.143203 -0.912869 -2.694129 39 8 -3.941895 -0.217533 -2.138561 40 1 -3.841216 -0.828882 -2.871921 41 1 -2.599387 1.967313 -2.473885 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.34556 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. Point Number159 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:03:18 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.834496 -0.241745 -1.172078 2 6 0 1.864851 -0.398985 0.653098 3 6 0 3.002914 -0.739722 1.385768 4 6 0 0.668175 -0.187628 1.336011 5 6 0 2.943549 -0.869444 2.764731 6 6 0 0.604309 -0.327164 2.716904 7 6 0 1.741864 -0.666048 3.433045 8 8 0 -1.335198 -0.223752 -2.137527 9 14 0 -2.634638 0.684938 -1.740808 10 1 0 -0.431310 0.079016 -1.955140 11 6 0 2.044034 -2.012203 -1.733875 12 6 0 3.586860 0.197989 -1.632586 13 6 0 -2.759990 1.067447 0.074486 14 6 0 -3.243080 0.123334 0.985795 15 6 0 -2.326535 2.300009 0.566200 16 6 0 -3.291599 0.404053 2.343611 17 6 0 -2.366507 2.584808 1.925360 18 6 0 -2.851329 1.635932 2.814221 19 1 0 -3.593937 -0.837480 0.626232 20 1 0 -1.955457 3.053799 -0.120863 21 1 0 -3.674300 -0.334834 3.036626 22 1 0 -2.025417 3.545754 2.289201 23 1 0 -2.890049 1.856392 3.873856 24 1 0 3.533912 0.875043 -2.486859 25 1 0 4.078181 0.741045 -0.825159 26 6 0 3.244920 -1.994512 -2.681263 27 6 0 4.297859 -1.100419 -2.029870 28 1 0 1.696731 -0.769006 4.509811 29 1 0 3.946416 -0.906095 0.879561 30 1 0 -0.226270 0.090807 0.788485 31 1 0 3.618896 -3.001897 -2.870479 32 1 0 2.950684 -1.568075 -3.644640 33 1 0 4.692377 -1.602871 -1.143022 34 1 0 2.246324 -2.643163 -0.866471 35 1 0 1.132078 -2.371367 -2.209105 36 1 0 3.835615 -1.130505 3.320217 37 1 0 -0.336526 -0.161089 3.226144 38 1 0 5.140800 -0.906722 -2.695110 39 8 0 -3.944659 -0.213767 -2.140419 40 1 0 -3.845336 -0.825241 -2.873861 41 1 0 -2.597931 1.968419 -2.474899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832188 0.000000 3 C 2.855828 1.395742 0.000000 4 C 2.766540 1.393942 2.399643 0.000000 5 C 4.137930 2.417419 1.386323 2.771901 0.000000 6 C 4.079808 2.419384 2.774064 1.389393 2.401748 7 C 4.625556 2.795452 2.405622 2.404005 1.389985 8 O 3.313514 4.249542 5.612401 4.010022 6.538863 9 Si 4.599495 5.210669 6.602055 4.597474 7.337040 10 H 2.418667 3.507669 4.860647 3.480178 5.879322 11 C 1.869236 2.886559 3.502975 3.827044 4.727841 12 C 1.864460 2.923361 3.214149 4.180907 4.570520 13 C 4.937328 4.886141 6.180323 3.862510 6.596918 14 C 5.529148 5.145335 6.318013 3.939196 6.513417 15 C 5.176515 4.985964 6.189885 3.968531 6.530907 16 C 6.249318 5.485589 6.468893 4.128578 6.377790 17 C 5.935651 5.331610 6.338323 4.152473 6.390078 18 C 6.432200 5.572584 6.477374 4.230530 6.313475 19 H 5.749496 5.476437 6.641151 4.369404 6.878438 20 H 5.131219 5.207253 6.422319 4.417327 6.907875 21 H 6.933158 6.030549 6.890171 4.665924 6.644972 22 H 6.420633 5.776848 6.668253 4.701292 6.664136 23 H 7.223915 6.170015 6.903434 4.824897 6.533850 24 H 2.421545 3.777333 4.229263 4.894493 5.565156 25 H 2.473935 2.895469 2.870030 4.142612 4.094921 26 C 2.709082 3.945664 4.263075 5.103228 5.569152 27 C 2.746140 3.689154 3.670636 5.033582 4.987555 28 H 5.707963 3.878068 3.386239 3.386581 2.147078 29 H 3.018408 2.154382 1.083569 3.386946 2.135639 30 H 2.863766 2.151979 3.387352 1.085055 3.856862 31 H 3.699606 4.718837 4.859270 5.858449 6.062923 32 H 3.019700 4.584360 5.098421 5.649988 6.447338 33 H 3.165595 3.559536 3.161343 4.933834 4.343599 34 H 2.455566 2.736959 3.044354 3.656656 4.100954 35 H 2.470649 3.552387 4.368684 4.189483 5.502385 36 H 4.997508 3.395962 2.142008 3.854707 1.082821 37 H 4.905527 3.394587 3.856638 2.140731 3.387264 38 H 3.700468 4.711702 4.609990 6.063943 5.885505 39 O 5.859786 6.448910 7.808930 5.776200 8.481616 40 H 5.957937 6.725129 8.065375 6.204946 8.825226 41 H 5.121384 5.941833 7.321765 5.462511 8.137271 6 7 8 9 10 6 C 0.000000 7 C 1.386265 0.000000 8 O 5.228564 6.379279 0.000000 9 Si 5.602350 6.909970 1.634518 0.000000 10 H 4.802653 5.857502 0.970539 2.295154 0.000000 11 C 4.972082 5.347943 3.844568 5.400425 3.247997 12 C 5.299948 5.459961 4.965832 6.241463 4.032851 13 C 4.499536 5.878062 2.930909 1.859386 3.243320 14 C 4.242887 5.609084 3.676360 2.849555 4.069043 15 C 4.485244 5.793804 3.829133 2.832961 3.857699 16 C 3.981473 5.260013 4.929730 4.146441 5.173602 17 C 4.234604 5.451595 5.045657 4.137896 5.008219 18 C 3.975507 5.174889 5.502443 4.658286 5.570213 19 H 4.717690 6.031447 3.621730 2.973364 4.183976 20 H 5.102571 6.335432 3.897948 2.949069 3.812733 21 H 4.290546 5.440743 5.679401 4.994467 5.967074 22 H 4.700838 5.765419 5.855040 4.979597 5.707353 23 H 4.279836 5.292602 6.548381 5.741254 6.571275 24 H 6.091554 6.374297 5.003760 6.216409 4.079139 25 H 5.074945 5.056737 5.653125 6.775212 4.695812 26 C 6.236432 6.434963 4.940518 6.529403 4.282691 27 C 6.064000 6.046918 5.701883 7.164536 4.874597 28 H 2.145489 1.082618 7.326459 7.742412 6.858811 29 H 3.857547 3.382004 6.120773 7.260027 5.307585 30 H 2.140879 3.382318 3.144871 3.542676 2.751301 31 H 6.889178 6.979530 5.726985 7.346808 5.170497 32 H 6.893082 7.236610 4.737867 6.316365 4.123737 33 H 5.765306 5.524812 6.262800 7.699128 5.453480 34 H 4.571721 4.759127 4.505156 5.971977 3.970539 35 H 5.359372 5.925690 3.271823 4.873238 2.917714 36 H 3.383886 2.147614 7.572746 8.412728 6.891951 37 H 1.082625 2.148836 5.456211 5.537842 5.187710 38 H 7.085586 7.011773 6.535740 7.993842 5.706807 39 O 6.655791 7.975249 2.609481 1.638144 3.530392 40 H 7.162686 8.427289 2.684170 2.242819 3.649287 41 H 6.517580 7.789610 2.552240 1.479040 2.921342 11 12 13 14 15 11 C 0.000000 12 C 2.697318 0.000000 13 C 5.986072 6.629672 0.000000 14 C 6.317492 7.315023 1.398288 0.000000 15 C 6.556477 6.649916 1.396021 2.398755 0.000000 16 C 7.136748 7.947691 2.423144 1.387379 2.772217 17 C 7.346794 7.334743 2.425479 2.776691 1.389253 18 C 7.613057 7.955629 2.799583 2.405111 2.402083 19 H 6.223889 7.598571 2.151427 1.084228 3.384339 20 H 6.652978 6.415468 2.151982 3.386781 1.085336 21 H 7.633517 8.649270 3.402444 2.145175 3.855109 22 H 7.977246 7.621390 3.403904 3.859343 2.147390 23 H 8.411769 8.661498 3.882598 3.386594 3.384514 24 H 3.335104 1.091325 6.797846 7.651929 6.759921 25 H 3.541737 1.090066 6.904816 7.567165 6.736961 26 C 1.529701 2.454325 7.282080 7.747692 7.747905 27 C 2.449223 1.532716 7.677317 8.213256 7.885752 28 H 6.375717 6.498977 6.550346 6.133245 6.415418 29 H 3.416516 2.767519 7.036967 7.263599 7.051753 30 H 3.992397 4.518078 2.807732 3.023431 3.056320 31 H 2.179806 3.431134 8.119271 8.469040 8.675777 32 H 2.161085 2.751739 7.306824 7.916092 7.780892 33 H 2.744154 2.169087 8.009413 8.395423 8.210910 34 H 1.091522 3.233591 6.302159 6.420121 6.884659 35 H 1.089268 3.599989 5.673484 5.964304 6.440968 36 H 5.434244 5.133910 7.672534 7.558411 7.571336 37 H 5.804780 6.255329 4.161182 3.680777 4.134301 38 H 3.425788 2.182676 8.601772 9.214094 8.756732 39 O 6.266106 7.559842 2.819708 3.221655 4.032764 40 H 6.114991 7.604294 3.667831 4.019881 4.889577 41 H 6.159733 6.488108 2.708759 3.974538 3.071138 16 17 18 19 20 16 C 0.000000 17 C 2.405498 0.000000 18 C 1.390265 1.387621 0.000000 19 H 2.140608 3.860877 3.384749 0.000000 20 H 3.857468 2.139145 3.380481 4.287752 0.000000 21 H 1.082905 3.386671 2.147245 2.463556 4.940343 22 H 3.387693 1.082654 2.145972 4.943527 2.460756 23 H 2.147599 2.145070 1.083019 4.277788 4.273760 24 H 8.375135 7.563460 8.333769 7.964314 6.362239 25 H 8.029218 7.245607 7.878072 7.966158 6.499973 26 C 8.586534 8.583662 8.974671 7.684283 7.686678 27 C 8.887668 8.581289 9.058903 8.330934 7.746341 28 H 5.563446 5.868335 5.416974 6.563386 7.028190 29 H 7.499920 7.289246 7.510936 7.544919 7.177306 30 H 3.451490 3.477519 3.658135 3.497030 3.549129 31 H 9.302804 9.488751 9.782079 8.302809 8.677860 32 H 8.872122 8.748935 9.254507 7.848960 7.605849 33 H 8.940259 8.762390 9.113568 8.507589 8.180653 34 H 7.089340 7.510273 7.605538 6.292638 7.118024 35 H 6.928138 7.341496 7.560408 5.720765 6.582253 36 H 7.355666 7.363118 7.254270 7.908329 7.930066 37 H 3.135396 3.654150 3.118205 4.222295 4.915170 38 H 9.910207 9.481518 10.034537 9.345145 8.524631 39 O 4.573261 5.182002 5.400482 2.857688 4.325797 40 H 5.388858 6.070246 6.276917 3.509131 5.118358 41 H 5.113360 4.449243 5.305614 4.299082 2.670638 21 22 23 24 25 21 H 0.000000 22 H 4.282104 0.000000 23 H 2.473353 2.472380 0.000000 24 H 9.161387 7.800614 9.093350 0.000000 25 H 8.727650 7.404022 8.478265 1.753691 0.000000 26 C 9.128220 9.120115 9.769181 2.890615 3.409211 27 C 9.476857 8.956847 9.760263 2.166773 2.211465 28 H 5.586301 6.115770 5.323129 7.418324 6.034357 29 H 7.940692 7.580820 7.958291 3.830848 2.374132 30 H 4.138142 4.174414 4.442130 5.047958 4.642732 31 H 9.756937 10.067387 10.557243 3.896800 4.289976 32 H 9.489500 9.280263 10.117753 2.765762 3.814808 33 H 9.438149 9.133304 9.727731 3.047622 2.443812 34 H 7.457636 8.155288 8.312582 4.081828 3.848412 35 H 7.400434 8.075695 8.429345 4.047856 4.503548 36 H 7.557271 7.568493 7.379880 6.151048 4.554743 37 H 3.347662 4.179820 3.318169 6.977985 6.059418 38 H 10.530234 9.799110 10.736882 2.408349 2.709430 39 O 5.185513 6.118743 6.447423 7.565352 8.185813 40 H 5.933262 7.005348 7.323620 7.582482 8.332620 41 H 6.069633 5.050980 6.356459 6.228572 6.985597 26 27 28 29 30 26 C 0.000000 27 C 1.527219 0.000000 28 H 7.457231 7.045788 0.000000 29 H 3.788960 2.937015 4.273008 0.000000 30 H 5.332623 5.461675 4.276152 4.291086 0.000000 31 H 1.091094 2.187061 7.946647 4.308416 6.143137 32 H 1.093855 2.154313 8.288907 4.679540 5.700660 33 H 2.148185 1.092978 6.451647 2.265568 5.549086 34 H 2.170579 2.818218 5.720045 2.992715 4.040692 35 H 2.197511 3.416081 6.930384 4.428022 4.110104 36 H 6.092060 5.370103 2.473993 2.453455 4.939655 37 H 7.147423 7.070046 2.480221 4.940150 2.453118 38 H 2.185827 1.091152 7.986955 3.768929 6.475796 39 O 7.426547 8.290807 8.738371 8.477539 4.743170 40 H 7.188603 8.191438 9.232349 8.649052 5.229680 41 H 7.063024 7.560935 8.644292 7.895803 4.449705 31 32 33 34 35 31 H 0.000000 32 H 1.761158 0.000000 33 H 2.468550 3.048409 0.000000 34 H 2.455340 3.061072 2.672426 0.000000 35 H 2.649386 2.452217 3.795108 1.765810 0.000000 36 H 6.470996 7.034473 4.569210 4.726768 6.278715 37 H 7.802843 7.745517 6.816026 5.438869 6.048475 38 H 2.595516 2.477015 1.759171 3.838898 4.295491 39 O 8.094073 7.186277 8.804703 6.771497 5.516630 40 H 7.775127 6.879810 8.746030 6.666541 5.254241 41 H 7.969282 6.682979 8.226579 6.878992 5.728643 36 37 38 39 40 36 H 0.000000 37 H 4.284318 0.000000 38 H 6.159363 8.100513 0.000000 39 O 9.549431 6.466947 9.128714 0.000000 40 H 9.872021 7.068444 8.988282 0.960053 0.000000 41 H 9.196587 6.492353 8.258504 2.586018 3.085405 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3644895 0.1919680 0.1394075 Leave Link 202 at Fri Mar 2 13:03:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8291272982 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027483571 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8263789411 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.52D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 392.451 Ang**2 GePol: Cavity volume = 494.101 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147718999 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8116070413 Hartrees. Leave Link 301 at Fri Mar 2 13:03:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40805 LenP2D= 87925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 847 848 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 13:03:21 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:03:22 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000081 0.000071 0.000025 Rot= 1.000000 0.000043 -0.000033 -0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18710119421 Leave Link 401 at Fri Mar 2 13:03:29 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1852 357. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-13 for 1220 1156. E= -1403.72424113317 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72424113317 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.54D-04 OVMax= 9.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72426247752 Delta-E= -0.000021344352 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72426247752 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.47D-04 DE=-2.13D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.08D+00 E= -1403.72426338219 Delta-E= -0.000000904671 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72426338219 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.462D+00 0.594D+00 Coeff: -0.564D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=5.22D-05 DE=-9.05D-07 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 1.00D+00 1.09D+00 7.65D-01 E= -1403.72426355174 Delta-E= -0.000000169544 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72426355174 IErMin= 4 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.852D-01 0.204D+00 0.879D+00 Coeff: 0.196D-02-0.852D-01 0.204D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.47D-05 DE=-1.70D-07 OVMax= 3.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.09D+00 9.01D-01 1.02D+00 E= -1403.72426357459 Delta-E= -0.000000022850 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72426357459 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.554D-01 0.713D-01 0.390D+00 0.592D+00 Coeff: 0.287D-02-0.554D-01 0.713D-01 0.390D+00 0.592D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=2.91D-06 DE=-2.28D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.50D-08 CP: 1.00D+00 1.09D+00 9.13D-01 1.05D+00 9.06D-01 E= -1403.72426357616 Delta-E= -0.000000001570 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72426357616 IErMin= 6 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-03-0.946D-02-0.220D-02 0.182D-01 0.228D+00 0.765D+00 Coeff: 0.891D-03-0.946D-02-0.220D-02 0.182D-01 0.228D+00 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.97D-06 DE=-1.57D-09 OVMax= 4.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 9.20D-01 1.06D+00 9.88D-01 CP: 1.01D+00 E= -1403.72426357647 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72426357647 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.400D-02-0.961D-02-0.447D-01 0.558D-03 0.288D+00 Coeff-Com: 0.762D+00 Coeff: -0.575D-04 0.400D-02-0.961D-02-0.447D-01 0.558D-03 0.288D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=8.61D-07 DE=-3.13D-10 OVMax= 2.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.09D+00 9.20D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.69D-01 E= -1403.72426357650 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72426357650 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04 0.274D-02-0.464D-02-0.241D-01-0.179D-01 0.823D-01 Coeff-Com: 0.367D+00 0.595D+00 Coeff: -0.969D-04 0.274D-02-0.464D-02-0.241D-01-0.179D-01 0.823D-01 Coeff: 0.367D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=1.60D-07 DE=-3.41D-11 OVMax= 3.67D-07 Error on total polarization charges = 0.00961 SCF Done: E(RM062X) = -1403.72426358 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398791024642D+03 PE=-6.846596387951D+03 EE= 2.271269492691D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 9412.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44684644D+02 Leave Link 801 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:16:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:16:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40805 LenP2D= 87925. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 13:17:00 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:17:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:20:49 2018, MaxMem= 3087007744 cpu: 2744.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.43372773D+00-3.34877838D-01 3.37801721D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246684 -0.000207550 0.000119350 2 6 -0.000035899 -0.000033274 0.000051206 3 6 0.000001272 0.000022648 0.000015616 4 6 -0.000016251 -0.000049955 0.000089952 5 6 0.000060241 0.000057882 0.000020462 6 6 0.000043464 -0.000015130 0.000095994 7 6 0.000079002 0.000039148 0.000060330 8 8 -0.000106434 -0.000067190 -0.000111277 9 14 -0.000052847 0.000050843 -0.000133676 10 1 -0.000019007 -0.000015835 -0.000003519 11 6 0.000049296 -0.000067608 0.000069905 12 6 -0.000145990 0.000069540 -0.000001267 13 6 0.000034473 -0.000000802 -0.000046655 14 6 0.000072661 -0.000017635 -0.000044864 15 6 0.000045244 -0.000005738 -0.000040649 16 6 0.000120319 -0.000042705 -0.000040534 17 6 0.000090323 -0.000029625 -0.000036236 18 6 0.000128751 -0.000046581 -0.000034636 19 1 0.000005750 -0.000001276 -0.000003868 20 1 0.000001339 0.000000301 -0.000003086 21 1 0.000012796 -0.000004510 -0.000003814 22 1 0.000008074 -0.000002855 -0.000002770 23 1 0.000013877 -0.000005583 -0.000003636 24 1 -0.000018807 0.000001684 0.000001421 25 1 -0.000015731 0.000008809 -0.000001851 26 6 0.000021337 0.000025960 0.000036324 27 6 -0.000042526 0.000129371 -0.000004399 28 1 0.000010295 0.000005738 0.000004397 29 1 -0.000002077 0.000003472 -0.000001172 30 1 -0.000002923 -0.000007749 0.000010861 31 1 0.000007344 0.000009376 0.000003473 32 1 -0.000002811 -0.000002452 0.000005011 33 1 0.000001137 0.000016921 -0.000002911 34 1 0.000009700 -0.000001054 0.000004189 35 1 0.000009620 -0.000011722 0.000008817 36 1 0.000006174 0.000008854 -0.000001502 37 1 0.000005552 -0.000002675 0.000010584 38 1 -0.000010152 0.000015421 -0.000000918 39 8 -0.000113009 0.000161891 -0.000078516 40 1 -0.000010808 0.000010625 -0.000004100 41 1 0.000003915 0.000001021 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246684 RMS 0.000056135 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:20:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 300 Point Number: 159 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.834496 -0.241745 -1.172078 2 6 1.864851 -0.398985 0.653098 3 6 3.002914 -0.739722 1.385768 4 6 0.668175 -0.187628 1.336011 5 6 2.943549 -0.869444 2.764731 6 6 0.604309 -0.327164 2.716904 7 6 1.741864 -0.666048 3.433045 8 8 -1.335198 -0.223752 -2.137527 9 14 -2.634638 0.684938 -1.740808 10 1 -0.431310 0.079016 -1.955140 11 6 2.044034 -2.012203 -1.733875 12 6 3.586860 0.197989 -1.632586 13 6 -2.759990 1.067447 0.074486 14 6 -3.243080 0.123334 0.985795 15 6 -2.326535 2.300009 0.566200 16 6 -3.291599 0.404053 2.343611 17 6 -2.366507 2.584808 1.925360 18 6 -2.851329 1.635932 2.814221 19 1 -3.593937 -0.837480 0.626232 20 1 -1.955457 3.053799 -0.120863 21 1 -3.674300 -0.334834 3.036626 22 1 -2.025417 3.545754 2.289201 23 1 -2.890049 1.856392 3.873856 24 1 3.533912 0.875043 -2.486859 25 1 4.078181 0.741045 -0.825159 26 6 3.244920 -1.994512 -2.681263 27 6 4.297859 -1.100419 -2.029870 28 1 1.696731 -0.769006 4.509811 29 1 3.946416 -0.906095 0.879561 30 1 -0.226270 0.090807 0.788485 31 1 3.618896 -3.001897 -2.870479 32 1 2.950684 -1.568075 -3.644640 33 1 4.692377 -1.602871 -1.143022 34 1 2.246324 -2.643163 -0.866471 35 1 1.132078 -2.371367 -2.209105 36 1 3.835615 -1.130505 3.320217 37 1 -0.336526 -0.161089 3.226144 38 1 5.140800 -0.906722 -2.695110 39 8 -3.944659 -0.213767 -2.140419 40 1 -3.845336 -0.825241 -2.873861 41 1 -2.597931 1.968419 -2.474899 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.46201 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. Point Number160 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:20:49 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.831453 -0.244206 -1.170610 2 6 0 1.863702 -0.400017 0.654653 3 6 0 3.002982 -0.739026 1.386255 4 6 0 0.667653 -0.189185 1.338818 5 6 0 2.945442 -0.867646 2.765384 6 6 0 0.605634 -0.327631 2.719918 7 6 0 1.744360 -0.664839 3.434967 8 8 0 -1.337906 -0.225472 -2.140215 9 14 0 -2.635336 0.685660 -1.742574 10 1 0 -0.433573 0.074759 -1.955669 11 6 0 2.045503 -2.014313 -1.731709 12 6 0 3.582293 0.200193 -1.632587 13 6 0 -2.758902 1.067443 0.072998 14 6 0 -3.240796 0.122757 0.984357 15 6 0 -2.325110 2.299808 0.564878 16 6 0 -3.287815 0.402724 2.342370 17 6 0 -2.363658 2.583898 1.924236 18 6 0 -2.847292 1.634462 2.813135 19 1 0 -3.591825 -0.837964 0.624704 20 1 0 -1.954889 3.053995 -0.122206 21 1 0 -3.669560 -0.336619 3.035428 22 1 0 -2.022345 3.544716 2.288206 23 1 0 -2.884864 1.854352 3.872932 24 1 0 3.526904 0.876827 -2.487035 25 1 0 4.072681 0.744785 -0.825629 26 6 0 3.245542 -1.993662 -2.680121 27 6 0 4.296556 -1.096393 -2.029993 28 1 0 1.700616 -0.766935 4.511873 29 1 0 3.946029 -0.904860 0.879025 30 1 0 -0.227729 0.088053 0.792189 31 1 0 3.622134 -3.000077 -2.869288 32 1 0 2.949276 -1.568402 -3.643398 33 1 0 4.693308 -1.597426 -1.143339 34 1 0 2.250200 -2.644359 -0.864209 35 1 0 1.134177 -2.376198 -2.206090 36 1 0 3.838437 -1.127365 3.320008 37 1 0 -0.334726 -0.162023 3.230170 38 1 0 5.138353 -0.900603 -2.696064 39 8 0 -3.947396 -0.210056 -2.142268 40 1 0 -3.849417 -0.821657 -2.875785 41 1 0 -2.596529 1.969501 -2.475932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832185 0.000000 3 C 2.855675 1.395753 0.000000 4 C 2.766710 1.393939 2.399653 0.000000 5 C 4.137837 2.417442 1.386309 2.771952 0.000000 6 C 4.079926 2.419358 2.774019 1.389406 2.401746 7 C 4.625566 2.795447 2.405589 2.404035 1.389989 8 O 3.314411 4.253474 5.616318 4.015876 6.544032 9 Si 4.598260 5.212172 6.603782 4.601095 7.340268 10 H 2.418347 3.509511 4.862161 3.483678 5.881685 11 C 1.869205 2.886819 3.502116 3.828537 4.727428 12 C 1.864499 2.923230 3.214209 4.180430 4.570341 13 C 4.933390 4.884693 6.179586 3.862991 6.597958 14 C 5.523247 5.141780 6.315771 3.936868 6.513255 15 C 5.173098 4.984302 6.188517 3.968715 6.530981 16 C 6.242311 5.480046 6.464663 4.123494 6.375442 17 C 5.930869 5.327867 6.334989 4.149886 6.388054 18 C 6.425751 5.567011 6.472646 4.225416 6.310197 19 H 5.743487 5.473159 6.639370 4.367383 6.878899 20 H 5.129685 5.207240 6.422067 4.419336 6.908740 21 H 6.925347 6.024043 6.885094 4.659575 6.641773 22 H 6.416470 5.773281 6.664674 4.698877 6.661497 23 H 7.216987 6.163471 6.897529 4.818522 6.529043 24 H 2.421620 3.777138 4.229403 4.893756 5.564997 25 H 2.473907 2.895064 2.870258 4.141418 4.094628 26 C 2.709034 3.945871 4.262435 5.104265 5.568797 27 C 2.746178 3.689314 3.670394 5.033969 4.987332 28 H 5.707974 3.878063 3.386211 3.386603 2.147080 29 H 3.018095 2.154367 1.083568 3.386938 2.135629 30 H 2.864123 2.152025 3.387398 1.085068 3.856925 31 H 3.699578 4.719169 4.858533 5.859883 6.062566 32 H 3.019554 4.584412 5.097858 5.650710 6.446981 33 H 3.165780 3.559948 3.161154 4.934586 4.343470 34 H 2.455599 2.737407 3.043281 3.658643 4.100490 35 H 2.470588 3.552654 4.367803 4.191306 5.501997 36 H 4.997359 3.395987 2.142007 3.854758 1.082821 37 H 4.905705 3.394556 3.856585 2.140727 3.387245 38 H 3.700467 4.711818 4.609907 6.064120 5.885352 39 O 5.860067 6.451954 7.812684 5.780751 8.486972 40 H 5.959309 6.729154 8.070142 6.210220 8.831479 41 H 5.119706 5.942124 7.321689 5.465083 8.138442 6 7 8 9 10 6 C 0.000000 7 C 1.386255 0.000000 8 O 5.235329 6.385614 0.000000 9 Si 5.607538 6.914660 1.634505 0.000000 10 H 4.806556 5.860833 0.970573 2.294857 0.000000 11 C 4.973439 5.348486 3.848933 5.403723 3.249646 12 C 5.299377 5.459523 4.964598 6.237523 4.030794 13 C 4.502502 5.880732 2.930729 1.859389 3.241614 14 C 4.243825 5.610489 3.674943 2.849491 4.065287 15 C 4.487415 5.795441 3.830032 2.833028 3.857708 16 C 3.979309 5.258920 4.928524 4.146390 5.169854 17 C 4.234006 5.450910 5.046236 4.137948 5.007462 18 C 3.972556 5.172691 5.502116 4.658287 5.567783 19 H 4.719007 6.033442 3.619402 2.973265 4.179227 20 H 5.105814 6.337796 3.899735 2.949171 3.814687 21 H 4.286830 5.438556 5.677697 4.994395 5.962540 22 H 4.699758 5.763982 5.856081 4.979673 5.707475 23 H 4.274818 5.288464 6.548029 5.741255 6.568741 24 H 6.090722 6.373720 5.000171 6.209989 4.075664 25 H 5.073598 5.055769 5.651901 6.770656 4.693853 26 C 6.237402 6.435341 4.942265 6.530122 4.282416 27 C 6.064285 6.046960 5.702439 7.163061 4.873525 28 H 2.145478 1.082618 7.333217 7.747814 6.862384 29 H 3.857502 3.381981 6.123507 7.260641 5.308113 30 H 2.140894 3.382345 3.151156 3.546651 2.755589 31 H 6.890606 6.980187 5.729919 7.349155 5.170888 32 H 6.893762 7.236816 4.737399 6.315206 4.122145 33 H 5.765952 5.525115 6.265106 7.699389 5.453530 34 H 4.573597 4.759967 4.511509 5.977376 3.973353 35 H 5.361113 5.926432 3.277370 4.878427 2.920230 36 H 3.383888 2.147627 7.577728 8.415850 6.894051 37 H 1.082617 2.148806 5.463646 5.544327 5.192182 38 H 7.085669 7.011728 6.535036 7.990971 5.704900 39 O 6.662189 7.981759 2.609537 1.638159 3.530282 40 H 7.169619 8.434485 2.684063 2.242803 3.649406 41 H 6.521313 7.792419 2.552400 1.479042 2.922173 11 12 13 14 15 11 C 0.000000 12 C 2.697329 0.000000 13 C 5.986358 6.623587 0.000000 14 C 6.315777 7.308142 1.398295 0.000000 15 C 6.556539 6.643392 1.396011 2.398748 0.000000 16 C 7.133334 7.939754 2.423149 1.387369 2.772220 17 C 7.345078 7.327167 2.425477 2.776682 1.389262 18 C 7.609770 7.947399 2.799585 2.405105 2.402086 19 H 6.222214 7.592174 2.151445 1.084231 3.384340 20 H 6.654425 6.409823 2.151959 3.386767 1.085332 21 H 7.629036 8.641059 3.402452 2.145170 3.855114 22 H 7.975581 7.613831 3.403902 3.859333 2.147399 23 H 8.407561 8.652809 3.882601 3.386587 3.384520 24 H 3.335229 1.091321 6.789805 7.643360 6.751675 25 H 3.541617 1.090065 6.897983 7.559757 6.729290 26 C 1.529708 2.454328 7.280341 7.744689 7.745713 27 C 2.449243 1.532722 7.673606 8.208795 7.881243 28 H 6.376300 6.498495 6.554072 6.136161 6.417955 29 H 3.414500 2.767967 7.035322 7.260685 7.049523 30 H 3.994694 4.517564 2.807718 3.019389 3.056557 31 H 2.179813 3.431144 8.119075 8.467732 8.674791 32 H 2.161064 2.751727 7.303600 7.911582 7.777647 33 H 2.744238 2.169136 8.007273 8.392623 8.207596 34 H 1.091520 3.233629 6.304517 6.420683 6.886258 35 H 1.089272 3.599996 5.675294 5.963566 6.442823 36 H 5.433335 5.133831 7.673665 7.558678 7.571365 37 H 5.806609 6.254650 4.166047 3.683751 4.138359 38 H 3.425792 2.182672 8.596950 9.208850 8.750981 39 O 6.272060 7.558062 2.819915 3.222706 4.032353 40 H 6.122208 7.603949 3.667866 4.020328 4.889297 41 H 6.162231 6.482247 2.708711 3.974814 3.070717 16 17 18 19 20 16 C 0.000000 17 C 2.405499 0.000000 18 C 1.390273 1.387614 0.000000 19 H 2.140586 3.860870 3.384738 0.000000 20 H 3.857468 2.139160 3.380485 4.287747 0.000000 21 H 1.082906 3.386672 2.147254 2.463530 4.940345 22 H 3.387693 1.082654 2.145963 4.943520 2.460781 23 H 2.147606 2.145066 1.083020 4.277773 4.273771 24 H 8.365902 7.554610 8.324433 7.956112 6.354725 25 H 8.020606 7.236751 7.868809 7.959473 6.492986 26 C 8.582123 8.580052 8.970049 7.681607 7.685457 27 C 8.881868 8.575484 9.052514 8.327109 7.742476 28 H 5.564107 5.868754 5.416261 6.566968 7.031138 29 H 7.495308 7.285331 7.505874 7.542440 7.176060 30 H 3.444736 3.474618 3.652084 3.493237 3.551903 31 H 9.299883 9.486220 9.778669 8.302043 8.677640 32 H 8.866570 8.744565 9.249074 7.844504 7.603696 33 H 8.935831 8.757526 9.108207 8.505656 8.177833 34 H 7.087769 7.509847 7.603657 6.293583 7.120715 35 H 6.925670 7.341458 7.558446 5.719672 6.585734 36 H 7.353938 7.361225 7.251454 7.909312 7.930651 37 H 3.134942 3.655422 3.116771 4.225405 4.919971 38 H 9.903776 9.474656 10.027381 9.340634 8.519253 39 O 4.574115 5.181782 5.400787 2.859516 4.324900 40 H 5.389216 6.070049 6.276989 3.509991 5.117823 41 H 5.113581 4.448955 5.305598 4.299583 2.669805 21 22 23 24 25 21 H 0.000000 22 H 4.282105 0.000000 23 H 2.473361 2.472373 0.000000 24 H 9.152001 7.791965 9.083804 0.000000 25 H 8.718915 7.394926 8.468474 1.753733 0.000000 26 C 9.123153 9.116388 9.763789 2.890700 3.409162 27 C 9.470730 8.950711 9.753164 2.166759 2.211458 28 H 5.586041 6.115183 5.320340 7.417681 6.033317 29 H 7.935374 7.576675 7.952222 3.831505 2.375545 30 H 4.130214 4.172198 4.435218 5.047052 4.641353 31 H 9.753382 10.064502 10.552916 3.896867 4.289933 32 H 9.483301 9.276040 10.111758 2.765858 3.814799 33 H 9.433413 9.127821 9.721442 3.047613 2.443782 34 H 7.454957 8.154570 8.309500 4.081946 3.848275 35 H 7.396572 8.075862 8.426431 4.047992 4.503445 36 H 7.554884 7.565826 7.375577 6.151064 4.554791 37 H 3.345075 4.180343 3.313927 6.976949 6.057808 38 H 10.523659 9.791803 10.729096 2.408260 2.709517 39 O 5.186689 6.118270 6.447742 7.560776 8.183331 40 H 5.933805 7.005013 7.323699 7.579320 8.331658 41 H 6.069981 5.050545 6.356451 6.220167 6.978667 26 27 28 29 30 26 C 0.000000 27 C 1.527215 0.000000 28 H 7.457642 7.045811 0.000000 29 H 3.787306 2.936314 4.272995 0.000000 30 H 5.334236 5.462304 4.276163 4.291115 0.000000 31 H 1.091090 2.187070 7.947370 4.306355 6.145274 32 H 1.093857 2.154305 8.289146 4.678260 5.701897 33 H 2.148191 1.092978 6.451925 2.264515 5.550108 34 H 2.170633 2.818301 5.720928 2.990076 4.043496 35 H 2.197477 3.416073 6.931205 4.425978 4.113027 36 H 6.091267 5.369669 2.474010 2.453464 4.939718 37 H 7.148759 7.070440 2.480181 4.940096 2.453108 38 H 2.185810 1.091150 7.986880 3.768676 6.476124 39 O 7.430269 8.292222 8.745727 8.480396 4.747192 40 H 7.193770 8.194371 9.240311 8.653006 5.234332 41 H 7.062446 7.557326 8.647714 7.894476 4.453277 31 32 33 34 35 31 H 0.000000 32 H 1.761158 0.000000 33 H 2.468551 3.048407 0.000000 34 H 2.455418 3.061092 2.672593 0.000000 35 H 2.649337 2.452137 3.795173 1.765804 0.000000 36 H 6.470025 7.033786 4.568723 4.725615 6.277767 37 H 7.804785 7.746516 6.816823 5.441303 6.050881 38 H 2.595519 2.476985 1.759143 3.838985 4.295449 39 O 8.100035 7.187669 8.808201 6.780079 5.524367 40 H 7.782650 6.882521 8.751076 6.676378 5.263202 41 H 7.970144 6.680994 8.224384 6.883033 5.733766 36 37 38 39 40 36 H 0.000000 37 H 4.284302 0.000000 38 H 6.159085 8.100638 0.000000 39 O 9.554952 6.474317 9.128767 0.000000 40 H 9.878482 7.076076 8.989914 0.960054 0.000000 41 H 9.197406 6.497595 8.253142 2.585854 3.085478 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3642011 0.1921142 0.1394375 Leave Link 202 at Fri Mar 2 13:20:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.8697268245 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027486917 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.8669781328 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 392.507 Ang**2 GePol: Cavity volume = 494.144 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147723745 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8522057583 Hartrees. Leave Link 301 at Fri Mar 2 13:20:50 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87931. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 847 848 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 13:20:52 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:20:53 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000080 0.000070 0.000025 Rot= 1.000000 0.000042 -0.000033 -0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18711592943 Leave Link 401 at Fri Mar 2 13:21:00 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 518. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2175 1649. Iteration 1 A^-1*A deviation from unit magnitude is 1.93D-14 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-14 for 1351 1233. E= -1403.72426050382 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72426050382 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.59D-04 OVMax= 9.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72428158257 Delta-E= -0.000021078748 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72428158257 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-01 0.110D+01 Coeff: -0.953D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.45D-04 DE=-2.11D-05 OVMax= 2.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.08D+00 E= -1403.72428247650 Delta-E= -0.000000893932 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72428247650 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.462D+00 0.594D+00 Coeff: -0.562D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=5.21D-05 DE=-8.94D-07 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72428264377 Delta-E= -0.000000167274 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72428264377 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.856D-01 0.205D+00 0.879D+00 Coeff: 0.198D-02-0.856D-01 0.205D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.45D-05 DE=-1.67D-07 OVMax= 3.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.09D+00 9.02D-01 1.02D+00 E= -1403.72428266642 Delta-E= -0.000000022649 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72428266642 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.555D-01 0.714D-01 0.389D+00 0.592D+00 Coeff: 0.286D-02-0.555D-01 0.714D-01 0.389D+00 0.592D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=2.89D-06 DE=-2.26D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 1.09D+00 9.14D-01 1.05D+00 9.05D-01 E= -1403.72428266811 Delta-E= -0.000000001689 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72428266811 IErMin= 6 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.944D-02-0.226D-02 0.180D-01 0.228D+00 0.765D+00 Coeff: 0.889D-03-0.944D-02-0.226D-02 0.180D-01 0.228D+00 0.765D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=1.94D-06 DE=-1.69D-09 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 9.21D-01 1.06D+00 9.88D-01 CP: 1.01D+00 E= -1403.72428266817 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72428266817 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.401D-02-0.963D-02-0.446D-01 0.853D-03 0.288D+00 Coeff-Com: 0.762D+00 Coeff: -0.577D-04 0.401D-02-0.963D-02-0.446D-01 0.853D-03 0.288D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=8.48D-07 DE=-6.46D-11 OVMax= 2.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.29D-09 CP: 1.00D+00 1.09D+00 9.21D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.68D-01 E= -1403.72428266825 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72428266825 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.275D-02-0.465D-02-0.240D-01-0.178D-01 0.824D-01 Coeff-Com: 0.367D+00 0.594D+00 Coeff: -0.966D-04 0.275D-02-0.465D-02-0.240D-01-0.178D-01 0.824D-01 Coeff: 0.367D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=1.57D-07 DE=-7.96D-11 OVMax= 3.65D-07 Error on total polarization charges = 0.00961 SCF Done: E(RM062X) = -1403.72428267 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398791003941D+03 PE=-6.846676904120D+03 EE= 2.271309411753D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 13:34:07 2018, MaxMem= 3087007744 cpu: 9369.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:34:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.44913428D+02 Leave Link 801 at Fri Mar 2 13:34:07 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:34:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:34:07 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:34:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:34:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87931. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Fri Mar 2 13:34:28 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:34:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:38:16 2018, MaxMem= 3087007744 cpu: 2737.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.43691032D+00-3.34914032D-01 3.39932953D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246662 -0.000203148 0.000120264 2 6 -0.000036094 -0.000032768 0.000051391 3 6 0.000001094 0.000022426 0.000015514 4 6 -0.000016221 -0.000049421 0.000090303 5 6 0.000060026 0.000057017 0.000020308 6 6 0.000043448 -0.000015303 0.000096221 7 6 0.000079054 0.000038235 0.000060288 8 8 -0.000104707 -0.000065151 -0.000111370 9 14 -0.000053122 0.000049749 -0.000133769 10 1 -0.000019122 -0.000015785 -0.000003502 11 6 0.000047158 -0.000065398 0.000068774 12 6 -0.000145842 0.000069194 -0.000000624 13 6 0.000034504 -0.000001232 -0.000046814 14 6 0.000072880 -0.000017984 -0.000044836 15 6 0.000045543 -0.000006214 -0.000040952 16 6 0.000121062 -0.000043060 -0.000040683 17 6 0.000091215 -0.000030103 -0.000036769 18 6 0.000129965 -0.000047045 -0.000034941 19 1 0.000005731 -0.000001294 -0.000003845 20 1 0.000001356 0.000000268 -0.000003133 21 1 0.000012872 -0.000004543 -0.000003814 22 1 0.000008160 -0.000002905 -0.000002836 23 1 0.000014010 -0.000005636 -0.000003728 24 1 -0.000018754 0.000001757 0.000001383 25 1 -0.000015625 0.000008781 -0.000001763 26 6 0.000019412 0.000026840 0.000036077 27 6 -0.000043836 0.000128728 -0.000003968 28 1 0.000010301 0.000005605 0.000004452 29 1 -0.000002099 0.000003427 -0.000001166 30 1 -0.000002964 -0.000007667 0.000010795 31 1 0.000007123 0.000009334 0.000003465 32 1 -0.000002928 -0.000002261 0.000004829 33 1 0.000000983 0.000016760 -0.000002760 34 1 0.000009513 -0.000001078 0.000004262 35 1 0.000009205 -0.000011512 0.000008600 36 1 0.000006206 0.000008714 -0.000001490 37 1 0.000005574 -0.000002682 0.000010641 38 1 -0.000010174 0.000015291 -0.000000861 39 8 -0.000111329 0.000158694 -0.000077817 40 1 -0.000010668 0.000010389 -0.000004053 41 1 0.000003753 0.000000984 -0.000002075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246662 RMS 0.000055853 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:38:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 300 Point Number: 160 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.831453 -0.244206 -1.170610 2 6 1.863702 -0.400017 0.654653 3 6 3.002982 -0.739026 1.386255 4 6 0.667653 -0.189185 1.338818 5 6 2.945442 -0.867646 2.765384 6 6 0.605634 -0.327631 2.719918 7 6 1.744360 -0.664839 3.434967 8 8 -1.337906 -0.225472 -2.140215 9 14 -2.635336 0.685660 -1.742574 10 1 -0.433573 0.074759 -1.955669 11 6 2.045503 -2.014313 -1.731709 12 6 3.582293 0.200193 -1.632587 13 6 -2.758902 1.067443 0.072998 14 6 -3.240796 0.122757 0.984357 15 6 -2.325110 2.299808 0.564878 16 6 -3.287815 0.402724 2.342370 17 6 -2.363658 2.583898 1.924236 18 6 -2.847292 1.634462 2.813135 19 1 -3.591825 -0.837964 0.624704 20 1 -1.954889 3.053995 -0.122206 21 1 -3.669560 -0.336619 3.035428 22 1 -2.022345 3.544716 2.288206 23 1 -2.884864 1.854352 3.872932 24 1 3.526904 0.876827 -2.487035 25 1 4.072681 0.744785 -0.825629 26 6 3.245542 -1.993662 -2.680121 27 6 4.296556 -1.096393 -2.029993 28 1 1.700616 -0.766935 4.511873 29 1 3.946029 -0.904860 0.879025 30 1 -0.227729 0.088053 0.792189 31 1 3.622134 -3.000077 -2.869288 32 1 2.949276 -1.568402 -3.643398 33 1 4.693308 -1.597426 -1.143339 34 1 2.250200 -2.644359 -0.864209 35 1 1.134177 -2.376198 -2.206090 36 1 3.838437 -1.127365 3.320008 37 1 -0.334726 -0.162023 3.230170 38 1 5.138353 -0.900603 -2.696064 39 8 -3.947396 -0.210056 -2.142268 40 1 -3.849417 -0.821657 -2.875785 41 1 -2.596529 1.969501 -2.475932 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.57846 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. Point Number161 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:38:17 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.828398 -0.246626 -1.169124 2 6 0 1.862545 -0.401038 0.656221 3 6 0 3.003041 -0.738335 1.386741 4 6 0 0.667130 -0.190731 1.341649 5 6 0 2.947334 -0.865869 2.766033 6 6 0 0.606966 -0.328106 2.722951 7 6 0 1.746863 -0.663652 3.436896 8 8 0 -1.340591 -0.227150 -2.142917 9 14 0 -2.636041 0.686370 -1.744350 10 1 0 -0.435835 0.070556 -1.956187 11 6 0 2.046914 -2.016365 -1.729562 12 6 0 3.577711 0.202398 -1.632572 13 6 0 -2.757809 1.067424 0.071498 14 6 0 -3.238498 0.122166 0.982911 15 6 0 -2.323669 2.299591 0.563539 16 6 0 -3.283990 0.401377 2.341121 17 6 0 -2.360767 2.582969 1.923095 18 6 0 -2.843198 1.632972 2.812036 19 1 0 -3.589710 -0.838458 0.623170 20 1 0 -1.954314 3.054174 -0.123569 21 1 0 -3.664770 -0.338421 3.034225 22 1 0 -2.019221 3.543657 2.287190 23 1 0 -2.879602 1.852288 3.871993 24 1 0 3.519891 0.878605 -2.487192 25 1 0 4.067174 0.748512 -0.826081 26 6 0 3.246110 -1.992780 -2.678983 27 6 0 4.295203 -1.092371 -2.030104 28 1 0 1.704514 -0.764898 4.513936 29 1 0 3.945627 -0.903629 0.878481 30 1 0 -0.229189 0.085321 0.795929 31 1 0 3.625294 -2.998227 -2.868106 32 1 0 2.947840 -1.568692 -3.642161 33 1 0 4.694162 -1.591996 -1.143646 34 1 0 2.253986 -2.645517 -0.861979 35 1 0 1.136221 -2.380934 -2.203114 36 1 0 3.841258 -1.124257 3.319781 37 1 0 -0.332912 -0.162964 3.234224 38 1 0 5.135863 -0.894509 -2.696996 39 8 0 -3.950103 -0.206405 -2.144108 40 1 0 -3.853454 -0.818140 -2.877691 41 1 0 -2.595189 1.970562 -2.476986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832183 0.000000 3 C 2.855522 1.395765 0.000000 4 C 2.766884 1.393935 2.399663 0.000000 5 C 4.137745 2.417466 1.386296 2.772005 0.000000 6 C 4.080047 2.419333 2.773973 1.389420 2.401743 7 C 4.625578 2.795442 2.405555 2.404066 1.389992 8 O 3.315290 4.257404 5.620226 4.021750 6.549203 9 Si 4.597019 5.213681 6.605510 4.604741 7.343506 10 H 2.418021 3.511357 4.863676 3.487195 5.884054 11 C 1.869175 2.887081 3.501268 3.830023 4.727025 12 C 1.864538 2.923099 3.214261 4.179955 4.570153 13 C 4.929418 4.883231 6.178836 3.863476 6.598999 14 C 5.517309 5.138201 6.313505 3.934530 6.513083 15 C 5.169623 4.982607 6.187123 3.968884 6.531048 16 C 6.235242 5.474448 6.460383 4.118360 6.373058 17 C 5.926005 5.324061 6.331601 4.147247 6.385998 18 C 6.419216 5.561362 6.467850 4.220230 6.306868 19 H 5.737463 5.469873 6.637577 4.365369 6.879357 20 H 5.128097 5.207204 6.421801 4.421340 6.909608 21 H 6.917476 6.017477 6.879960 4.653170 6.638528 22 H 6.412217 5.769643 6.661034 4.696401 6.658820 23 H 7.209963 6.156835 6.891538 4.812055 6.524163 24 H 2.421693 3.776947 4.229537 4.893031 5.564835 25 H 2.473882 2.894664 2.870483 4.140233 4.094332 26 C 2.708991 3.946072 4.261786 5.105292 5.568428 27 C 2.746215 3.689460 3.670130 5.034341 4.987082 28 H 5.707988 3.878058 3.386183 3.386626 2.147082 29 H 3.017779 2.154351 1.083567 3.386929 2.135619 30 H 2.864487 2.152072 3.387445 1.085083 3.856990 31 H 3.699551 4.719487 4.857780 5.861297 6.062186 32 H 3.019424 4.584471 5.097292 5.651440 6.446620 33 H 3.165955 3.560332 3.160931 4.935304 4.343301 34 H 2.455634 2.737854 3.042230 3.660609 4.100042 35 H 2.470529 3.552933 4.366945 4.193135 5.501634 36 H 4.997210 3.396013 2.142006 3.854810 1.082821 37 H 4.905888 3.394527 3.856531 2.140723 3.387225 38 H 3.700469 4.711921 4.609797 6.064284 5.885165 39 O 5.860315 6.454967 7.816397 5.785291 8.492292 40 H 5.960644 6.733139 8.074855 6.215478 8.837682 41 H 5.118062 5.942463 7.321659 5.467713 8.139665 6 7 8 9 10 6 C 0.000000 7 C 1.386245 0.000000 8 O 5.242122 6.391965 0.000000 9 Si 5.612757 6.919373 1.634492 0.000000 10 H 4.810478 5.864177 0.970608 2.294560 0.000000 11 C 4.974791 5.349032 3.853225 5.406946 3.251252 12 C 5.298806 5.459079 4.963331 6.233573 4.028730 13 C 4.505487 5.883417 2.930540 1.859391 3.239879 14 C 4.244770 5.611896 3.673537 2.849427 4.061512 15 C 4.489596 5.797087 3.830896 2.833093 3.857659 16 C 3.977119 5.257803 4.927316 4.146340 5.166071 17 C 4.233387 5.450208 5.046779 4.137997 5.006637 18 C 3.969558 5.170454 5.501767 4.658286 5.565294 19 H 4.720342 6.035447 3.617108 2.973169 4.174484 20 H 5.109075 6.340178 3.901475 2.949268 3.816575 21 H 4.283074 5.436331 5.676001 4.994323 5.957978 22 H 4.698648 5.762523 5.857078 4.979746 5.707520 23 H 4.269726 5.284264 6.547653 5.741254 6.566144 24 H 6.089900 6.373147 4.996549 6.203568 4.072183 25 H 5.072256 5.054802 5.650654 6.766105 4.691893 26 C 6.238359 6.435704 4.943950 6.530780 4.282115 27 C 6.064548 6.046976 5.702939 7.161545 4.872431 28 H 2.145467 1.082618 7.339996 7.753241 6.865972 29 H 3.857455 3.381957 6.126219 7.261245 5.308633 30 H 2.140909 3.382373 3.157478 3.550664 2.759903 31 H 6.892008 6.980815 5.732782 7.351421 5.171247 32 H 6.894447 7.237021 4.736888 6.314009 4.120546 33 H 5.766556 5.525374 6.267343 7.699589 5.453547 34 H 4.575456 4.760807 4.517774 5.982676 3.976114 35 H 5.362867 5.927196 3.282836 4.883521 2.922693 36 H 3.383889 2.147641 7.582706 8.418978 6.896154 37 H 1.082609 2.148774 5.471123 5.550854 5.196681 38 H 7.085729 7.011651 6.534281 7.988066 5.702979 39 O 6.668580 7.988248 2.609595 1.638173 3.530170 40 H 7.176537 8.441648 2.683961 2.242790 3.649530 41 H 6.525106 7.795287 2.552558 1.479045 2.923023 11 12 13 14 15 11 C 0.000000 12 C 2.697343 0.000000 13 C 5.986563 6.617472 0.000000 14 C 6.313985 7.301226 1.398302 0.000000 15 C 6.556507 6.636822 1.396000 2.398742 0.000000 16 C 7.129830 7.931757 2.423154 1.387358 2.772224 17 C 7.343257 7.319522 2.425475 2.776672 1.389270 18 C 7.606377 7.939091 2.799586 2.405097 2.402089 19 H 6.220477 7.585755 2.151462 1.084234 3.384341 20 H 6.655780 6.404140 2.151936 3.386753 1.085328 21 H 7.624467 8.632787 3.402460 2.145166 3.855120 22 H 7.973807 7.606194 3.403899 3.859323 2.147408 23 H 8.403240 8.644030 3.882603 3.386579 3.384525 24 H 3.335344 1.091318 6.781744 7.634765 6.743393 25 H 3.541507 1.090065 6.891135 7.552325 6.721590 26 C 1.529715 2.454331 7.278533 7.741616 7.743438 27 C 2.449264 1.532728 7.669839 8.204268 7.876666 28 H 6.376886 6.498007 6.557819 6.139087 6.420513 29 H 3.412503 2.768401 7.033656 7.257741 7.047260 30 H 3.996978 4.517058 2.807711 3.015337 3.056770 31 H 2.179821 3.431153 8.118793 8.466335 8.673709 32 H 2.161045 2.751717 7.300328 7.907026 7.774338 33 H 2.744323 2.169184 8.005058 8.389738 8.204199 34 H 1.091517 3.233679 6.306774 6.421142 6.887751 35 H 1.089277 3.599999 5.677015 5.962754 6.444573 36 H 5.432439 5.133739 7.674796 7.558933 7.571389 37 H 5.808429 6.253972 4.170949 3.686752 4.142444 38 H 3.425799 2.182669 8.592078 9.203547 8.745169 39 O 6.277900 7.556241 2.820127 3.223754 4.031954 40 H 6.129298 7.603554 3.667902 4.020771 4.889024 41 H 6.164686 6.476429 2.708666 3.975085 3.070305 16 17 18 19 20 16 C 0.000000 17 C 2.405500 0.000000 18 C 1.390282 1.387606 0.000000 19 H 2.140564 3.860864 3.384728 0.000000 20 H 3.857469 2.139176 3.380490 4.287741 0.000000 21 H 1.082908 3.386673 2.147263 2.463505 4.940347 22 H 3.387694 1.082654 2.145954 4.943514 2.460806 23 H 2.147612 2.145062 1.083020 4.277759 4.273781 24 H 8.356623 7.545702 8.315034 7.947898 6.347183 25 H 8.011947 7.227837 7.859480 7.952778 6.485979 26 C 8.577624 8.576344 8.965325 7.678874 7.684159 27 C 8.875983 8.569589 9.046027 8.323232 7.738551 28 H 5.564755 5.869173 5.415527 6.570562 7.034116 29 H 7.490642 7.281359 7.500742 7.539942 7.174789 30 H 3.437924 3.471653 3.645951 3.489457 3.554662 31 H 9.296858 9.483580 9.775143 8.301198 8.677330 32 H 8.860956 8.740118 9.243562 7.840015 7.601479 33 H 8.931296 8.752557 9.102727 8.503646 8.174942 34 H 7.086084 7.509304 7.601654 6.294435 7.123307 35 H 6.923121 7.341312 7.556385 5.718526 6.589106 36 H 7.352176 7.359305 7.248591 7.910289 7.931242 37 H 3.134481 3.656693 3.115311 4.228549 4.924804 38 H 9.897266 9.467712 10.020131 9.336073 8.513826 39 O 4.574974 5.181576 5.401103 2.861329 4.324017 40 H 5.389574 6.069860 6.277066 3.510841 5.117298 41 H 5.113799 4.448675 5.305585 4.300073 2.668990 21 22 23 24 25 21 H 0.000000 22 H 4.282105 0.000000 23 H 2.473368 2.472365 0.000000 24 H 9.142568 7.783250 9.074183 0.000000 25 H 8.710129 7.385763 8.458600 1.753777 0.000000 26 C 9.118000 9.112558 9.758288 2.890777 3.409115 27 C 9.464515 8.944481 9.745953 2.166745 2.211451 28 H 5.585753 6.114593 5.317506 7.417041 6.032277 29 H 7.929996 7.572465 7.946064 3.832148 2.376946 30 H 4.122226 4.169911 4.428208 5.046165 4.639987 31 H 9.749724 10.061504 10.548464 3.896926 4.289891 32 H 9.477041 9.271731 10.105676 2.765946 3.814793 33 H 9.428563 9.122230 9.715021 3.047605 2.443754 34 H 7.452165 8.153737 8.306290 4.082066 3.848164 35 H 7.392638 8.075916 8.423415 4.048107 4.503347 36 H 7.552452 7.563126 7.371208 6.151071 4.554831 37 H 3.342463 4.180855 3.309624 6.975928 6.056206 38 H 10.517000 9.784409 10.721203 2.408178 2.709601 39 O 5.187868 6.117815 6.448074 7.556174 8.180819 40 H 5.934348 7.004689 7.323784 7.576124 8.330658 41 H 6.070325 5.050122 6.356446 6.211818 6.971799 26 27 28 29 30 26 C 0.000000 27 C 1.527212 0.000000 28 H 7.458036 7.045806 0.000000 29 H 3.785647 2.935591 4.272982 0.000000 30 H 5.335843 5.462925 4.276174 4.291145 0.000000 31 H 1.091087 2.187078 7.948063 4.304284 6.147394 32 H 1.093859 2.154297 8.289383 4.676974 5.703149 33 H 2.148195 1.092978 6.452157 2.263438 5.551102 34 H 2.170687 2.818394 5.721810 2.987477 4.046269 35 H 2.197441 3.416064 6.932049 4.423959 4.115947 36 H 6.090460 5.369205 2.474029 2.453471 4.939782 37 H 7.150081 7.070814 2.480140 4.940041 2.453098 38 H 2.185792 1.091148 7.986771 3.768393 6.476448 39 O 7.433890 8.293553 8.753066 8.483202 4.751223 40 H 7.198825 8.197209 9.248243 8.656893 5.238991 41 H 7.061845 7.553726 8.651195 7.893187 4.456911 31 32 33 34 35 31 H 0.000000 32 H 1.761157 0.000000 33 H 2.468547 3.048403 0.000000 34 H 2.455491 3.061110 2.672771 0.000000 35 H 2.649292 2.452051 3.795239 1.765799 0.000000 36 H 6.469030 7.033090 4.568196 4.724487 6.276849 37 H 7.806699 7.747521 6.817577 5.443711 6.053296 38 H 2.595520 2.476955 1.759115 3.839080 4.295406 39 O 8.105868 7.188992 8.811590 6.788508 5.531976 40 H 7.790029 6.885154 8.755999 6.686047 5.272025 41 H 7.970963 6.679006 8.222181 6.887012 5.738810 36 37 38 39 40 36 H 0.000000 37 H 4.284285 0.000000 38 H 6.158766 8.100744 0.000000 39 O 9.560431 6.481699 9.128743 0.000000 40 H 9.884886 7.083713 8.991458 0.960055 0.000000 41 H 9.198275 6.502903 8.247800 2.585688 3.085555 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3639123 0.1922634 0.1394690 Leave Link 202 at Fri Mar 2 13:38:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9144296460 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027490416 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9116806043 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3508 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 392.567 Ang**2 GePol: Cavity volume = 494.190 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147726660 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.8969079383 Hartrees. Leave Link 301 at Fri Mar 2 13:38:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87934. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 13:38:23 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:38:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000079 0.000070 0.000025 Rot= 1.000000 0.000040 -0.000034 -0.000035 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18712963897 Leave Link 401 at Fri Mar 2 13:38:32 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 2443 2264. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 1223 1159. E= -1403.72427978083 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72427978083 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.63D-04 OVMax= 8.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72430060989 Delta-E= -0.000020829069 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72430060989 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-01 0.110D+01 Coeff: -0.950D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.42D-04 DE=-2.08D-05 OVMax= 2.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.08D+00 E= -1403.72430149374 Delta-E= -0.000000883841 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72430149374 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.462D+00 0.594D+00 Coeff: -0.561D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=5.21D-05 DE=-8.84D-07 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.87D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72430165922 Delta-E= -0.000000165490 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72430165922 IErMin= 4 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.860D-01 0.205D+00 0.879D+00 Coeff: 0.199D-02-0.860D-01 0.205D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.44D-05 DE=-1.65D-07 OVMax= 3.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.09D+00 9.02D-01 1.02D+00 E= -1403.72430168164 Delta-E= -0.000000022419 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72430168164 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.556D-01 0.713D-01 0.389D+00 0.593D+00 Coeff: 0.287D-02-0.556D-01 0.713D-01 0.389D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=2.88D-06 DE=-2.24D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.09D+00 9.14D-01 1.05D+00 9.05D-01 E= -1403.72430168322 Delta-E= -0.000000001575 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72430168322 IErMin= 6 ErrMin= 4.64D-07 ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-03-0.943D-02-0.230D-02 0.179D-01 0.228D+00 0.764D+00 Coeff: 0.887D-03-0.943D-02-0.230D-02 0.179D-01 0.228D+00 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.91D-06 DE=-1.58D-09 OVMax= 4.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.09D+00 9.21D-01 1.06D+00 9.87D-01 CP: 1.01D+00 E= -1403.72430168350 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72430168350 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.402D-02-0.963D-02-0.446D-01 0.112D-02 0.287D+00 Coeff-Com: 0.762D+00 Coeff: -0.577D-04 0.402D-02-0.963D-02-0.446D-01 0.112D-02 0.287D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=8.36D-07 DE=-2.81D-10 OVMax= 2.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 1.09D+00 9.21D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.68D-01 E= -1403.72430168357 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72430168357 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.275D-02-0.466D-02-0.240D-01-0.176D-01 0.826D-01 Coeff-Com: 0.368D+00 0.593D+00 Coeff: -0.964D-04 0.275D-02-0.466D-02-0.240D-01-0.176D-01 0.826D-01 Coeff: 0.368D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=1.54D-07 DE=-7.46D-11 OVMax= 3.65D-07 Error on total polarization charges = 0.00960 SCF Done: E(RM062X) = -1403.72430168 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398790979843D+03 PE=-6.846765617071D+03 EE= 2.271353427606D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 13:51:45 2018, MaxMem= 3087007744 cpu: 9439.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:51:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45148413D+02 Leave Link 801 at Fri Mar 2 13:51:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:51:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:51:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:51:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:51:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40808 LenP2D= 87934. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Fri Mar 2 13:52:06 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:52:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:55:55 2018, MaxMem= 3087007744 cpu: 2745.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44005197D+00-3.34956048D-01 3.42067537D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246660 -0.000198860 0.000121172 2 6 -0.000036275 -0.000032290 0.000051574 3 6 0.000000854 0.000022173 0.000015415 4 6 -0.000016263 -0.000048836 0.000090675 5 6 0.000059703 0.000056152 0.000020159 6 6 0.000043347 -0.000015384 0.000096442 7 6 0.000079003 0.000037383 0.000060263 8 8 -0.000102528 -0.000062779 -0.000111604 9 14 -0.000053413 0.000048751 -0.000133857 10 1 -0.000019744 -0.000015857 -0.000003586 11 6 0.000045278 -0.000063321 0.000067844 12 6 -0.000145915 0.000068667 0.000000071 13 6 0.000034561 -0.000001616 -0.000046959 14 6 0.000072940 -0.000018365 -0.000044803 15 6 0.000045918 -0.000006720 -0.000041236 16 6 0.000121856 -0.000043442 -0.000040847 17 6 0.000092234 -0.000030604 -0.000037237 18 6 0.000131339 -0.000047615 -0.000035253 19 1 0.000005708 -0.000001304 -0.000003820 20 1 0.000001376 0.000000242 -0.000003174 21 1 0.000012941 -0.000004586 -0.000003810 22 1 0.000008273 -0.000002970 -0.000002902 23 1 0.000014170 -0.000005706 -0.000003819 24 1 -0.000018710 0.000001864 0.000001289 25 1 -0.000015516 0.000008757 -0.000001666 26 6 0.000017567 0.000027686 0.000035864 27 6 -0.000045183 0.000128188 -0.000003651 28 1 0.000010299 0.000005477 0.000004515 29 1 -0.000002134 0.000003372 -0.000001199 30 1 -0.000002928 -0.000007535 0.000010723 31 1 0.000006906 0.000009264 0.000003477 32 1 -0.000003032 -0.000002087 0.000004687 33 1 0.000000892 0.000016639 -0.000002580 34 1 0.000009281 -0.000001084 0.000004280 35 1 0.000008945 -0.000011297 0.000008479 36 1 0.000006243 0.000008570 -0.000001472 37 1 0.000005541 -0.000002692 0.000010691 38 1 -0.000010161 0.000015194 -0.000000853 39 8 -0.000109780 0.000155467 -0.000077155 40 1 -0.000010498 0.000010131 -0.000004021 41 1 0.000003561 0.000000973 -0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246660 RMS 0.000055593 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:55:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 300 Point Number: 161 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.828398 -0.246626 -1.169124 2 6 1.862545 -0.401038 0.656221 3 6 3.003041 -0.738335 1.386741 4 6 0.667130 -0.190731 1.341649 5 6 2.947334 -0.865869 2.766033 6 6 0.606966 -0.328106 2.722951 7 6 1.746863 -0.663652 3.436896 8 8 -1.340591 -0.227150 -2.142917 9 14 -2.636041 0.686370 -1.744350 10 1 -0.435835 0.070556 -1.956187 11 6 2.046914 -2.016365 -1.729562 12 6 3.577711 0.202398 -1.632572 13 6 -2.757809 1.067424 0.071498 14 6 -3.238498 0.122166 0.982911 15 6 -2.323669 2.299591 0.563539 16 6 -3.283990 0.401377 2.341121 17 6 -2.360767 2.582969 1.923095 18 6 -2.843198 1.632972 2.812036 19 1 -3.589710 -0.838458 0.623170 20 1 -1.954314 3.054174 -0.123569 21 1 -3.664770 -0.338421 3.034225 22 1 -2.019221 3.543657 2.287190 23 1 -2.879602 1.852288 3.871993 24 1 3.519891 0.878605 -2.487192 25 1 4.067174 0.748512 -0.826081 26 6 3.246110 -1.992780 -2.678983 27 6 4.295203 -1.092371 -2.030104 28 1 1.704514 -0.764898 4.513936 29 1 3.945627 -0.903629 0.878481 30 1 -0.229189 0.085321 0.795929 31 1 3.625294 -2.998227 -2.868106 32 1 2.947840 -1.568692 -3.642161 33 1 4.694162 -1.591996 -1.143646 34 1 2.253986 -2.645517 -0.861979 35 1 1.136221 -2.380934 -2.203114 36 1 3.841258 -1.124257 3.319781 37 1 -0.332912 -0.162964 3.234224 38 1 5.135863 -0.894509 -2.696996 39 8 -3.950103 -0.206405 -2.144108 40 1 -3.853454 -0.818140 -2.877691 41 1 -2.595189 1.970562 -2.476986 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.69491 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. Point Number162 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:55:56 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.825333 -0.249007 -1.167620 2 6 0 1.861379 -0.402047 0.657803 3 6 0 3.003090 -0.737649 1.387227 4 6 0 0.666605 -0.192263 1.344502 5 6 0 2.949222 -0.864113 2.766677 6 6 0 0.608301 -0.328583 2.726002 7 6 0 1.749369 -0.662486 3.438828 8 8 0 -1.343253 -0.228779 -2.145638 9 14 0 -2.636754 0.687067 -1.746135 10 1 0 -0.438096 0.066410 -1.956697 11 6 0 2.048272 -2.018363 -1.727429 12 6 0 3.573114 0.204604 -1.632540 13 6 0 -2.756711 1.067391 0.069988 14 6 0 -3.236189 0.121562 0.981458 15 6 0 -2.322209 2.299356 0.562185 16 6 0 -3.280126 0.400014 2.339864 17 6 0 -2.357831 2.582019 1.921937 18 6 0 -2.839046 1.631459 2.810925 19 1 0 -3.587596 -0.838962 0.621631 20 1 0 -1.953728 3.054336 -0.124952 21 1 0 -3.659935 -0.340240 3.033018 22 1 0 -2.016041 3.542573 2.286154 23 1 0 -2.874256 1.850196 3.871042 24 1 0 3.512874 0.880379 -2.487330 25 1 0 4.061661 0.752226 -0.826518 26 6 0 3.246627 -1.991869 -2.677848 27 6 0 4.293805 -1.088353 -2.030206 28 1 0 1.708418 -0.762896 4.516001 29 1 0 3.945207 -0.902407 0.877929 30 1 0 -0.230649 0.082621 0.799701 31 1 0 3.628381 -2.996348 -2.866928 32 1 0 2.946375 -1.568950 -3.640926 33 1 0 4.694950 -1.586576 -1.143946 34 1 0 2.257689 -2.646633 -0.859774 35 1 0 1.138217 -2.385581 -2.200169 36 1 0 3.844073 -1.121185 3.319539 37 1 0 -0.331089 -0.163908 3.238305 38 1 0 5.133330 -0.888438 -2.697912 39 8 0 -3.952780 -0.202816 -2.145939 40 1 0 -3.857442 -0.814694 -2.879575 41 1 0 -2.593919 1.971604 -2.478056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832182 0.000000 3 C 2.855367 1.395776 0.000000 4 C 2.767062 1.393933 2.399673 0.000000 5 C 4.137654 2.417490 1.386282 2.772057 0.000000 6 C 4.080171 2.419307 2.773926 1.389433 2.401740 7 C 4.625592 2.795438 2.405521 2.404098 1.389995 8 O 3.316153 4.261334 5.624125 4.027647 6.554375 9 Si 4.595774 5.215198 6.607239 4.608410 7.346752 10 H 2.417694 3.513211 4.865192 3.490730 5.886431 11 C 1.869146 2.887342 3.500427 3.831502 4.726627 12 C 1.864577 2.922966 3.214305 4.179482 4.569957 13 C 4.925415 4.881755 6.178074 3.863963 6.600039 14 C 5.511340 5.134599 6.311219 3.932186 6.512900 15 C 5.166091 4.980876 6.185701 3.969030 6.531103 16 C 6.228113 5.468794 6.456051 4.113178 6.370633 17 C 5.921059 5.320189 6.328158 4.144549 6.383903 18 C 6.412597 5.555634 6.462982 4.214967 6.303481 19 H 5.731429 5.466583 6.635777 4.363369 6.879815 20 H 5.126455 5.207142 6.421516 4.423330 6.910476 21 H 6.909548 6.010854 6.874769 4.646712 6.635234 22 H 6.407869 5.765928 6.657330 4.693858 6.656096 23 H 7.202841 6.150101 6.885454 4.805491 6.519202 24 H 2.421764 3.776760 4.229668 4.892315 5.564670 25 H 2.473859 2.894270 2.870708 4.139057 4.094035 26 C 2.708954 3.946266 4.261128 5.106309 5.568046 27 C 2.746253 3.689594 3.669848 5.034701 4.986810 28 H 5.708003 3.878053 3.386154 3.386650 2.147084 29 H 3.017460 2.154334 1.083565 3.386919 2.135608 30 H 2.864855 2.152120 3.387491 1.085097 3.857056 31 H 3.699528 4.719791 4.857009 5.862691 6.061781 32 H 3.019309 4.584534 5.096725 5.652178 6.446254 33 H 3.166125 3.560693 3.160681 4.935994 4.343097 34 H 2.455669 2.738297 3.041193 3.662555 4.099603 35 H 2.470473 3.553221 4.366101 4.194968 5.501288 36 H 4.997059 3.396038 2.142005 3.854863 1.082821 37 H 4.906075 3.394498 3.856477 2.140721 3.387205 38 H 3.700474 4.712013 4.609666 6.064437 5.884952 39 O 5.860532 6.457949 7.820066 5.789820 8.497573 40 H 5.961940 6.737079 8.079507 6.220712 8.843827 41 H 5.116459 5.942854 7.321678 5.470402 8.140942 6 7 8 9 10 6 C 0.000000 7 C 1.386235 0.000000 8 O 5.248943 6.398333 0.000000 9 Si 5.618002 6.924104 1.634478 0.000000 10 H 4.814420 5.867537 0.970642 2.294264 0.000000 11 C 4.976135 5.349575 3.857454 5.410099 3.252825 12 C 5.298234 5.458631 4.962031 6.229617 4.026658 13 C 4.508488 5.886112 2.930344 1.859393 3.238116 14 C 4.245723 5.613304 3.672148 2.849366 4.057724 15 C 4.491777 5.798736 3.831726 2.833153 3.857551 16 C 3.974900 5.256658 4.926113 4.146290 5.162254 17 C 4.232738 5.449483 5.047288 4.138042 5.005744 18 C 3.966507 5.168171 5.501399 4.658282 5.562747 19 H 4.721697 6.037461 3.614855 2.973077 4.169752 20 H 5.112345 6.342572 3.903165 2.949360 3.818394 21 H 4.279279 5.434068 5.674320 4.994253 5.953391 22 H 4.697498 5.761032 5.858030 4.979815 5.707487 23 H 4.264552 5.279990 6.547255 5.741251 6.563484 24 H 6.089086 6.372577 4.992890 6.197149 4.068695 25 H 5.070921 5.053838 5.649385 6.761561 4.689932 26 C 6.239301 6.436052 4.945577 6.531382 4.281793 27 C 6.064792 6.046970 5.703387 7.159990 4.871321 28 H 2.145456 1.082618 7.346796 7.758690 6.869577 29 H 3.857407 3.381933 6.128910 7.261842 5.309148 30 H 2.140926 3.382402 3.163840 3.554712 2.764242 31 H 6.893382 6.981414 5.735577 7.353614 5.171580 32 H 6.895134 7.237225 4.736334 6.312779 4.118941 33 H 5.767126 5.525595 6.269521 7.699737 5.453539 34 H 4.577294 4.761639 4.523964 5.987885 3.978832 35 H 5.364626 5.927972 3.288231 4.888529 2.925116 36 H 3.383891 2.147654 7.587681 8.422111 6.898263 37 H 1.082602 2.148743 5.478643 5.557418 5.201206 38 H 7.085772 7.011549 6.533474 7.985129 5.701045 39 O 6.674960 7.994712 2.609656 1.638188 3.530056 40 H 7.183430 8.448770 2.683860 2.242778 3.649654 41 H 6.528959 7.798211 2.552715 1.479046 2.923894 11 12 13 14 15 11 C 0.000000 12 C 2.697356 0.000000 13 C 5.986690 6.611330 0.000000 14 C 6.312121 7.294277 1.398309 0.000000 15 C 6.556381 6.630206 1.395990 2.398736 0.000000 16 C 7.126237 7.923703 2.423158 1.387347 2.772228 17 C 7.341330 7.311806 2.425472 2.776663 1.389278 18 C 7.602876 7.930705 2.799586 2.405090 2.402090 19 H 6.218688 7.579319 2.151479 1.084237 3.384343 20 H 6.657042 6.398419 2.151914 3.386740 1.085325 21 H 7.619815 8.624458 3.402467 2.145162 3.855125 22 H 7.971919 7.598476 3.403896 3.859314 2.147416 23 H 8.398805 8.635159 3.882604 3.386571 3.384529 24 H 3.335448 1.091315 6.773666 7.626148 6.735075 25 H 3.541404 1.090064 6.884276 7.544874 6.713859 26 C 1.529723 2.454335 7.276657 7.738476 7.741083 27 C 2.449288 1.532734 7.666018 8.199684 7.872020 28 H 6.377469 6.497514 6.561582 6.142019 6.423084 29 H 3.410515 2.768822 7.031968 7.254769 7.044961 30 H 3.999251 4.516557 2.807711 3.011282 3.056951 31 H 2.179829 3.431161 8.118427 8.464854 8.672532 32 H 2.161026 2.751711 7.297011 7.902428 7.770966 33 H 2.744412 2.169231 8.002776 8.386777 8.200724 34 H 1.091515 3.233739 6.308933 6.421505 6.889139 35 H 1.089281 3.599998 5.678653 5.961874 6.446222 36 H 5.431549 5.133636 7.675923 7.559176 7.571403 37 H 5.810239 6.253297 4.175880 3.689777 4.146546 38 H 3.425807 2.182667 8.587158 9.198190 8.739298 39 O 6.283628 7.554379 2.820344 3.224800 4.031570 40 H 6.136262 7.603106 3.667939 4.021208 4.888758 41 H 6.167108 6.470663 2.708622 3.975350 3.069904 16 17 18 19 20 16 C 0.000000 17 C 2.405502 0.000000 18 C 1.390290 1.387599 0.000000 19 H 2.140543 3.860858 3.384717 0.000000 20 H 3.857470 2.139190 3.380494 4.287736 0.000000 21 H 1.082909 3.386675 2.147272 2.463482 4.940350 22 H 3.387695 1.082654 2.145945 4.943508 2.460831 23 H 2.147619 2.145057 1.083021 4.277744 4.273791 24 H 8.347299 7.536736 8.305571 7.939675 6.339610 25 H 8.003241 7.218866 7.850082 7.946078 6.478951 26 C 8.573042 8.572539 8.960499 7.676090 7.682783 27 C 8.870016 8.563605 9.039440 8.319310 7.734567 28 H 5.565385 5.869583 5.414762 6.574167 7.037117 29 H 7.485920 7.277325 7.495534 7.537429 7.173493 30 H 3.431057 3.468617 3.639732 3.485702 3.557397 31 H 9.293731 9.480830 9.771500 8.300282 8.676932 32 H 8.855281 8.735594 9.237970 7.835500 7.599201 33 H 8.926663 8.747487 9.097133 8.501574 8.171984 34 H 7.084288 7.508644 7.599526 6.295204 7.125801 35 H 6.920491 7.341060 7.554223 5.717333 6.592370 36 H 7.350376 7.357352 7.245675 7.911262 7.931833 37 H 3.134011 3.657953 3.113815 4.231728 4.929659 38 H 9.890680 9.460685 10.012789 9.331472 8.508347 39 O 4.575838 5.181388 5.401431 2.863125 4.323151 40 H 5.389931 6.069680 6.277148 3.511674 5.116783 41 H 5.114013 4.448402 5.305573 4.300551 2.668193 21 22 23 24 25 21 H 0.000000 22 H 4.282105 0.000000 23 H 2.473375 2.472356 0.000000 24 H 9.133090 7.774466 9.064484 0.000000 25 H 8.701295 7.376532 8.448643 1.753821 0.000000 26 C 9.112764 9.108624 9.752673 2.890847 3.409071 27 C 9.458218 8.938153 9.738629 2.166731 2.211444 28 H 5.585436 6.113990 5.314615 7.416405 6.031240 29 H 7.924558 7.568184 7.939813 3.832780 2.378342 30 H 4.114184 4.167545 4.421099 5.045291 4.638630 31 H 9.745964 10.058391 10.543885 3.896980 4.289850 32 H 9.470723 9.267336 10.099504 2.766029 3.814789 33 H 9.423613 9.116531 9.708470 3.047597 2.443728 34 H 7.449265 8.152784 8.302948 4.082186 3.848073 35 H 7.388635 8.075856 8.420294 4.048204 4.503252 36 H 7.549973 7.560387 7.366764 6.151072 4.554866 37 H 3.339828 4.181346 3.305249 6.974918 6.054613 38 H 10.510261 9.776925 10.713203 2.408098 2.709681 39 O 5.189050 6.117380 6.448421 7.551546 8.178279 40 H 5.934886 7.004377 7.323874 7.572891 8.329614 41 H 6.070663 5.049711 6.356444 6.203530 6.964999 26 27 28 29 30 26 C 0.000000 27 C 1.527208 0.000000 28 H 7.458413 7.045777 0.000000 29 H 3.783978 2.934850 4.272968 0.000000 30 H 5.337444 5.463538 4.276186 4.291174 0.000000 31 H 1.091085 2.187085 7.948723 4.302199 6.149499 32 H 1.093861 2.154289 8.289615 4.675681 5.704415 33 H 2.148198 1.092977 6.452350 2.262340 5.552073 34 H 2.170739 2.818496 5.722684 2.984904 4.049014 35 H 2.197403 3.416054 6.932905 4.421955 4.118864 36 H 6.089638 5.368716 2.474048 2.453478 4.939848 37 H 7.151389 7.071170 2.480097 4.939986 2.453090 38 H 2.185775 1.091146 7.986634 3.768086 6.476768 39 O 7.437412 8.294801 8.760382 8.485953 4.755263 40 H 7.203764 8.199947 9.256135 8.660707 5.243651 41 H 7.061233 7.550143 8.654735 7.891942 4.460605 31 32 33 34 35 31 H 0.000000 32 H 1.761156 0.000000 33 H 2.468540 3.048398 0.000000 34 H 2.455558 3.061127 2.672960 0.000000 35 H 2.649249 2.451960 3.795308 1.765793 0.000000 36 H 6.468009 7.032385 4.567634 4.723374 6.275949 37 H 7.808584 7.748531 6.818297 5.446094 6.055716 38 H 2.595520 2.476922 1.759086 3.839182 4.295360 39 O 8.111575 7.190247 8.814874 6.796792 5.539463 40 H 7.797263 6.887705 8.760799 6.695552 5.280708 41 H 7.971750 6.677025 8.219982 6.890940 5.743790 36 37 38 39 40 36 H 0.000000 37 H 4.284268 0.000000 38 H 6.158415 8.100833 0.000000 39 O 9.565865 6.489086 9.128644 0.000000 40 H 9.891223 7.091343 8.992909 0.960056 0.000000 41 H 9.199196 6.508271 8.242485 2.585519 3.085638 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3636234 0.1924155 0.1395020 Leave Link 202 at Fri Mar 2 13:55:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1772.9632353005 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027494065 Hartrees. Nuclear repulsion after empirical dispersion term = 1772.9604858940 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 392.631 Ang**2 GePol: Cavity volume = 494.238 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147727808 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9457131132 Hartrees. Leave Link 301 at Fri Mar 2 13:55:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40813 LenP2D= 87943. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 13:55:59 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:55:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000078 0.000069 0.000025 Rot= 1.000000 0.000039 -0.000034 -0.000035 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18714238362 Leave Link 401 at Fri Mar 2 13:56:06 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1993 1759. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-14 for 1254 1162. E= -1403.72429898659 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72429898659 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.66D-04 OVMax= 8.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72431957059 Delta-E= -0.000020583999 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72431957059 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-01 0.109D+01 Coeff: -0.948D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.39D-04 DE=-2.06D-05 OVMax= 2.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 E= -1403.72432044475 Delta-E= -0.000000874162 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72432044475 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.462D+00 0.594D+00 Coeff: -0.560D-01 0.462D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=5.20D-05 DE=-8.74D-07 OVMax= 1.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.82D-07 CP: 1.00D+00 1.09D+00 7.66D-01 E= -1403.72432060795 Delta-E= -0.000000163203 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72432060795 IErMin= 4 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.864D-01 0.205D+00 0.879D+00 Coeff: 0.200D-02-0.864D-01 0.205D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=1.44D-05 DE=-1.63D-07 OVMax= 3.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.09D+00 9.03D-01 1.02D+00 E= -1403.72432063039 Delta-E= -0.000000022439 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72432063039 IErMin= 5 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.557D-01 0.713D-01 0.388D+00 0.593D+00 Coeff: 0.287D-02-0.557D-01 0.713D-01 0.388D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=2.86D-06 DE=-2.24D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.09D+00 9.15D-01 1.05D+00 9.04D-01 E= -1403.72432063188 Delta-E= -0.000000001487 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72432063188 IErMin= 6 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-03-0.942D-02-0.235D-02 0.178D-01 0.229D+00 0.764D+00 Coeff: 0.885D-03-0.942D-02-0.235D-02 0.178D-01 0.229D+00 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=1.89D-06 DE=-1.49D-09 OVMax= 4.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 9.21D-01 1.06D+00 9.87D-01 CP: 1.01D+00 E= -1403.72432063215 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72432063215 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.403D-02-0.964D-02-0.445D-01 0.142D-02 0.287D+00 Coeff-Com: 0.762D+00 Coeff: -0.577D-04 0.403D-02-0.964D-02-0.445D-01 0.142D-02 0.287D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.24D-07 DE=-2.68D-10 OVMax= 2.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 1.00D+00 1.09D+00 9.22D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.67D-01 E= -1403.72432063218 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72432063218 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-04 0.275D-02-0.466D-02-0.240D-01-0.175D-01 0.827D-01 Coeff-Com: 0.368D+00 0.593D+00 Coeff: -0.962D-04 0.275D-02-0.466D-02-0.240D-01-0.175D-01 0.827D-01 Coeff: 0.368D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=1.52D-07 DE=-3.09D-11 OVMax= 3.64D-07 Error on total polarization charges = 0.00960 SCF Done: E(RM062X) = -1403.72432063 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398790954623D+03 PE=-6.846862523110D+03 EE= 2.271401534742D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 14:09:13 2018, MaxMem= 3087007744 cpu: 9371.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:09:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45390179D+02 Leave Link 801 at Fri Mar 2 14:09:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:09:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:09:14 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:09:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:09:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40813 LenP2D= 87943. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Fri Mar 2 14:09:34 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:09:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:13:23 2018, MaxMem= 3087007744 cpu: 2740.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44315420D+00-3.35005835D-01 3.44211825D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246747 -0.000194887 0.000122117 2 6 -0.000036581 -0.000031733 0.000051752 3 6 0.000000572 0.000021885 0.000015366 4 6 -0.000016367 -0.000048121 0.000090971 5 6 0.000059247 0.000055264 0.000019988 6 6 0.000043227 -0.000015381 0.000096710 7 6 0.000078866 0.000036577 0.000060223 8 8 -0.000100487 -0.000060334 -0.000111951 9 14 -0.000053906 0.000047813 -0.000134038 10 1 -0.000020172 -0.000015807 -0.000003627 11 6 0.000043516 -0.000061382 0.000067129 12 6 -0.000145918 0.000068300 0.000000664 13 6 0.000034583 -0.000002002 -0.000047142 14 6 0.000072986 -0.000018803 -0.000044800 15 6 0.000046386 -0.000007245 -0.000041523 16 6 0.000122634 -0.000043844 -0.000040988 17 6 0.000093466 -0.000031236 -0.000037707 18 6 0.000132849 -0.000048265 -0.000035549 19 1 0.000005670 -0.000001315 -0.000003790 20 1 0.000001414 0.000000203 -0.000003215 21 1 0.000013008 -0.000004635 -0.000003801 22 1 0.000008402 -0.000003045 -0.000002965 23 1 0.000014342 -0.000005788 -0.000003913 24 1 -0.000018642 0.000001954 0.000001208 25 1 -0.000015425 0.000008737 -0.000001576 26 6 0.000015892 0.000028441 0.000035721 27 6 -0.000046410 0.000127586 -0.000003377 28 1 0.000010285 0.000005352 0.000004582 29 1 -0.000002140 0.000003314 -0.000001202 30 1 -0.000002877 -0.000007376 0.000010657 31 1 0.000006674 0.000009294 0.000003478 32 1 -0.000003105 -0.000001908 0.000004561 33 1 0.000000780 0.000016562 -0.000002498 34 1 0.000009030 -0.000001097 0.000004328 35 1 0.000008669 -0.000011075 0.000008363 36 1 0.000006283 0.000008414 -0.000001431 37 1 0.000005474 -0.000002675 0.000010755 38 1 -0.000010219 0.000015103 -0.000000823 39 8 -0.000108301 0.000152339 -0.000076495 40 1 -0.000010321 0.000009853 -0.000004000 41 1 0.000003359 0.000000966 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246747 RMS 0.000055372 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:13:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 300 Point Number: 162 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.825333 -0.249007 -1.167620 2 6 1.861379 -0.402047 0.657803 3 6 3.003090 -0.737649 1.387227 4 6 0.666605 -0.192263 1.344502 5 6 2.949222 -0.864113 2.766677 6 6 0.608301 -0.328583 2.726002 7 6 1.749369 -0.662486 3.438828 8 8 -1.343253 -0.228779 -2.145638 9 14 -2.636754 0.687067 -1.746135 10 1 -0.438096 0.066410 -1.956697 11 6 2.048272 -2.018363 -1.727429 12 6 3.573114 0.204604 -1.632540 13 6 -2.756711 1.067391 0.069988 14 6 -3.236189 0.121562 0.981458 15 6 -2.322209 2.299356 0.562185 16 6 -3.280126 0.400014 2.339864 17 6 -2.357831 2.582019 1.921937 18 6 -2.839046 1.631459 2.810925 19 1 -3.587596 -0.838962 0.621631 20 1 -1.953728 3.054336 -0.124952 21 1 -3.659935 -0.340240 3.033018 22 1 -2.016041 3.542573 2.286154 23 1 -2.874256 1.850196 3.871042 24 1 3.512874 0.880379 -2.487330 25 1 4.061661 0.752226 -0.826518 26 6 3.246627 -1.991869 -2.677848 27 6 4.293805 -1.088353 -2.030206 28 1 1.708418 -0.762896 4.516001 29 1 3.945207 -0.902407 0.877929 30 1 -0.230649 0.082621 0.799701 31 1 3.628381 -2.996348 -2.866928 32 1 2.946375 -1.568950 -3.640926 33 1 4.694950 -1.586576 -1.143946 34 1 2.257689 -2.646633 -0.859774 35 1 1.138217 -2.385581 -2.200169 36 1 3.844073 -1.121185 3.319539 37 1 -0.331089 -0.163908 3.238305 38 1 5.133330 -0.888438 -2.697912 39 8 -3.952780 -0.202816 -2.145939 40 1 -3.857442 -0.814694 -2.879575 41 1 -2.593919 1.971604 -2.478056 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.81137 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. Point Number163 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:13:23 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.822259 -0.251349 -1.166100 2 6 0 1.860204 -0.403041 0.659398 3 6 0 3.003125 -0.736970 1.387713 4 6 0 0.666078 -0.193776 1.347376 5 6 0 2.951101 -0.862380 2.767317 6 6 0 0.609638 -0.329060 2.729069 7 6 0 1.751873 -0.661341 3.440763 8 8 0 -1.345892 -0.230356 -2.148377 9 14 0 -2.637476 0.687754 -1.747930 10 1 0 -0.440355 0.062329 -1.957199 11 6 0 2.049578 -2.020308 -1.725309 12 6 0 3.568503 0.206810 -1.632491 13 6 0 -2.755611 1.067343 0.068468 14 6 0 -3.233871 0.120944 0.979997 15 6 0 -2.320729 2.299102 0.560815 16 6 0 -3.276225 0.398632 2.338600 17 6 0 -2.354845 2.581044 1.920764 18 6 0 -2.834831 1.629920 2.809801 19 1 0 -3.585490 -0.839474 0.620087 20 1 0 -1.953127 3.054478 -0.126352 21 1 0 -3.655055 -0.342075 3.031807 22 1 0 -2.012795 3.541460 2.285100 23 1 0 -2.868824 1.848074 3.870079 24 1 0 3.505854 0.882148 -2.487451 25 1 0 4.056144 0.755927 -0.826939 26 6 0 3.247092 -1.990931 -2.676715 27 6 0 4.292362 -1.084339 -2.030300 28 1 0 1.712324 -0.760927 4.518065 29 1 0 3.944767 -0.901197 0.877371 30 1 0 -0.232108 0.079961 0.803504 31 1 0 3.631394 -2.994443 -2.865753 32 1 0 2.944882 -1.569178 -3.639693 33 1 0 4.695674 -1.581166 -1.144242 34 1 0 2.261311 -2.647710 -0.857590 35 1 0 1.140164 -2.390144 -2.197250 36 1 0 3.846877 -1.118152 3.319283 37 1 0 -0.329258 -0.164848 3.242409 38 1 0 5.130753 -0.882389 -2.698815 39 8 0 -3.955427 -0.199290 -2.147761 40 1 0 -3.861379 -0.811321 -2.881437 41 1 0 -2.592723 1.972631 -2.479142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832182 0.000000 3 C 2.855212 1.395787 0.000000 4 C 2.767242 1.393930 2.399683 0.000000 5 C 4.137562 2.417514 1.386269 2.772111 0.000000 6 C 4.080298 2.419282 2.773879 1.389447 2.401737 7 C 4.625607 2.795434 2.405487 2.404130 1.389998 8 O 3.317000 4.265263 5.628014 4.033565 6.559547 9 Si 4.594527 5.216721 6.608969 4.612101 7.350005 10 H 2.417365 3.515070 4.866711 3.494281 5.888813 11 C 1.869119 2.887601 3.499588 3.832973 4.726228 12 C 1.864617 2.922834 3.214344 4.179013 4.569756 13 C 4.921382 4.880263 6.177296 3.864450 6.601074 14 C 5.505342 5.130978 6.308912 3.929836 6.512704 15 C 5.162498 4.979105 6.184247 3.969147 6.531142 16 C 6.220928 5.463085 6.451668 4.107947 6.368167 17 C 5.916027 5.316243 6.324650 4.141784 6.381762 18 C 6.405892 5.549821 6.458036 4.209622 6.300030 19 H 5.725391 5.463295 6.633974 4.361388 6.880273 20 H 5.124755 5.207046 6.421207 4.425298 6.911335 21 H 6.901567 6.004175 6.869523 4.640204 6.631891 22 H 6.403423 5.762127 6.653549 4.691234 6.653315 23 H 7.195620 6.143264 6.879272 4.798824 6.514152 24 H 2.421833 3.776577 4.229796 4.891609 5.564505 25 H 2.473838 2.893882 2.870936 4.137889 4.093740 26 C 2.708921 3.946455 4.260460 5.107319 5.567650 27 C 2.746292 3.689720 3.669552 5.035050 4.986520 28 H 5.708019 3.878049 3.386125 3.386674 2.147086 29 H 3.017137 2.154316 1.083564 3.386909 2.135597 30 H 2.865228 2.152168 3.387538 1.085111 3.857123 31 H 3.699507 4.720082 4.856221 5.864068 6.061351 32 H 3.019208 4.584603 5.096153 5.652923 6.445882 33 H 3.166292 3.561037 3.160409 4.936664 4.342866 34 H 2.455705 2.738736 3.040164 3.664483 4.099167 35 H 2.470418 3.553515 4.365269 4.196803 5.500953 36 H 4.996908 3.396063 2.142003 3.854916 1.082820 37 H 4.906267 3.394470 3.856423 2.140720 3.387185 38 H 3.700481 4.712097 4.609519 6.064583 5.884716 39 O 5.860719 6.460899 7.823690 5.794335 8.502812 40 H 5.963195 6.740973 8.084095 6.225920 8.849911 41 H 5.114904 5.943299 7.321751 5.473148 8.142274 6 7 8 9 10 6 C 0.000000 7 C 1.386225 0.000000 8 O 5.255789 6.404716 0.000000 9 Si 5.623271 6.928851 1.634464 0.000000 10 H 4.818379 5.870908 0.970675 2.293969 0.000000 11 C 4.977472 5.350114 3.861623 5.413187 3.254369 12 C 5.297664 5.458181 4.960698 6.225657 4.024580 13 C 4.511501 5.888814 2.930142 1.859393 3.236324 14 C 4.246683 5.614711 3.670777 2.849306 4.053923 15 C 4.493953 5.800380 3.832517 2.833209 3.857377 16 C 3.972649 5.255481 4.924914 4.146241 5.158406 17 C 4.232047 5.448723 5.047758 4.138084 5.004777 18 C 3.963394 5.165834 5.501009 4.658276 5.560139 19 H 4.723074 6.039486 3.612647 2.972988 4.165037 20 H 5.115616 6.344970 3.904798 2.949445 3.820135 21 H 4.275445 5.431763 5.672656 4.994186 5.948783 22 H 4.696295 5.759498 5.858931 4.979879 5.707366 23 H 4.259286 5.275634 6.546832 5.741245 6.560756 24 H 6.088281 6.372011 4.989195 6.190734 4.065198 25 H 5.069594 5.052879 5.648092 6.757027 4.687970 26 C 6.240231 6.436384 4.947147 6.531932 4.281454 27 C 6.065022 6.046945 5.703782 7.158401 4.870195 28 H 2.145444 1.082617 7.353614 7.764156 6.873196 29 H 3.857358 3.381907 6.131578 7.262431 5.309658 30 H 2.140943 3.382433 3.170238 3.558794 2.768602 31 H 6.894731 6.981985 5.738308 7.355735 5.171892 32 H 6.895824 7.237424 4.735737 6.311516 4.117333 33 H 5.767668 5.525786 6.271642 7.699839 5.453510 34 H 4.579113 4.762461 4.530082 5.993008 3.981514 35 H 5.366390 5.928756 3.293561 4.893455 2.927505 36 H 3.383893 2.147668 7.592650 8.425246 6.900374 37 H 1.082594 2.148711 5.486201 5.564016 5.205754 38 H 7.085801 7.011427 6.532615 7.982162 5.699099 39 O 6.681327 8.001148 2.609720 1.638202 3.529942 40 H 7.190295 8.455845 2.683761 2.242767 3.649779 41 H 6.532868 7.801193 2.552870 1.479048 2.924785 11 12 13 14 15 11 C 0.000000 12 C 2.697370 0.000000 13 C 5.986741 6.605164 0.000000 14 C 6.310188 7.287301 1.398316 0.000000 15 C 6.556161 6.623543 1.395980 2.398731 0.000000 16 C 7.122556 7.915596 2.423161 1.387337 2.772233 17 C 7.339293 7.304016 2.425470 2.776656 1.389286 18 C 7.599266 7.922240 2.799585 2.405082 2.402092 19 H 6.216852 7.572875 2.151496 1.084239 3.384345 20 H 6.658210 6.392657 2.151892 3.386728 1.085321 21 H 7.615081 8.616074 3.402475 2.145158 3.855132 22 H 7.969913 7.590671 3.403893 3.859306 2.147425 23 H 8.394250 8.626193 3.882603 3.386563 3.384533 24 H 3.335544 1.091312 6.765572 7.617514 6.726719 25 H 3.541307 1.090063 6.877407 7.537409 6.706098 26 C 1.529731 2.454338 7.274717 7.735273 7.738644 27 C 2.449313 1.532740 7.662146 8.195046 7.867307 28 H 6.378048 6.497019 6.565358 6.144954 6.425661 29 H 3.408532 2.769235 7.030259 7.251769 7.042625 30 H 4.001514 4.516061 2.807715 3.007226 3.057093 31 H 2.179838 3.431168 8.117980 8.463291 8.671260 32 H 2.161008 2.751708 7.293649 7.897787 7.767530 33 H 2.744505 2.169277 8.000432 8.383749 8.197171 34 H 1.091513 3.233807 6.310999 6.421775 6.890422 35 H 1.089285 3.599994 5.680207 5.960926 6.447769 36 H 5.430661 5.133526 7.677046 7.559405 7.571402 37 H 5.812040 6.252625 4.180835 3.692825 4.150656 38 H 3.425815 2.182665 8.582193 9.192783 8.733364 39 O 6.289250 7.552479 2.820565 3.225843 4.031202 40 H 6.143102 7.602605 3.667975 4.021637 4.888501 41 H 6.169505 6.464955 2.708578 3.975608 3.069512 16 17 18 19 20 16 C 0.000000 17 C 2.405504 0.000000 18 C 1.390298 1.387592 0.000000 19 H 2.140523 3.860853 3.384707 0.000000 20 H 3.857472 2.139205 3.380497 4.287731 0.000000 21 H 1.082910 3.386678 2.147281 2.463460 4.940353 22 H 3.387696 1.082653 2.145936 4.943503 2.460856 23 H 2.147624 2.145052 1.083022 4.277730 4.273801 24 H 8.337934 7.527708 8.296043 7.931452 6.332004 25 H 7.994494 7.209833 7.840617 7.939380 6.471900 26 C 8.568376 8.568633 8.955569 7.673261 7.681327 27 C 8.863972 8.557528 9.032755 8.315351 7.730521 28 H 5.565993 5.869975 5.413957 6.577783 7.040132 29 H 7.481142 7.273224 7.490247 7.534904 7.172167 30 H 3.424138 3.465501 3.633424 3.481978 3.560096 31 H 9.290504 9.477967 9.767739 8.299301 8.676442 32 H 8.849545 8.730986 9.232296 7.830961 7.596858 33 H 8.921937 8.742315 9.091426 8.499449 8.168956 34 H 7.082382 7.507863 7.597272 6.295898 7.128193 35 H 6.917781 7.340696 7.551957 5.716097 6.595526 36 H 7.348535 7.355356 7.242700 7.912231 7.932420 37 H 3.133528 3.659190 3.112272 4.234942 4.934527 38 H 9.884020 9.453573 10.005352 9.326835 8.502814 39 O 4.576708 5.181217 5.401774 2.864903 4.322303 40 H 5.390285 6.069507 6.277233 3.512489 5.116280 41 H 5.114224 4.448137 5.305562 4.301016 2.667414 21 22 23 24 25 21 H 0.000000 22 H 4.282106 0.000000 23 H 2.473381 2.472347 0.000000 24 H 9.123571 7.765608 9.054707 0.000000 25 H 8.692417 7.367224 8.438598 1.753868 0.000000 26 C 9.107447 9.104580 9.746944 2.890911 3.409027 27 C 9.451842 8.931724 9.731192 2.166715 2.211438 28 H 5.585084 6.113360 5.311656 7.415773 6.030207 29 H 7.919060 7.563825 7.933462 3.833405 2.379735 30 H 4.106095 4.165086 4.413885 5.044427 4.637281 31 H 9.742105 10.055157 10.539177 3.897029 4.289808 32 H 9.464347 9.262848 10.093239 2.766107 3.814787 33 H 9.418567 9.110721 9.701790 3.047589 2.443703 34 H 7.446257 8.151706 8.299471 4.082307 3.848000 35 H 7.384561 8.075675 8.417063 4.048284 4.503160 36 H 7.547445 7.557597 7.362236 6.151069 4.554900 37 H 3.337168 4.181800 3.300791 6.973921 6.053029 38 H 10.503446 9.769346 10.705094 2.408020 2.709757 39 O 5.190234 6.116967 6.448784 7.546894 8.175713 40 H 5.935420 7.004076 7.323969 7.569623 8.328529 41 H 6.070994 5.049312 6.356442 6.195310 6.958274 26 27 28 29 30 26 C 0.000000 27 C 1.527204 0.000000 28 H 7.458772 7.045727 0.000000 29 H 3.782301 2.934095 4.272953 0.000000 30 H 5.339041 5.464144 4.276199 4.291202 0.000000 31 H 1.091082 2.187089 7.949352 4.300100 6.151590 32 H 1.093862 2.154279 8.289842 4.674381 5.705692 33 H 2.148202 1.092976 6.452510 2.261225 5.553026 34 H 2.170792 2.818607 5.723548 2.982351 4.051736 35 H 2.197363 3.416043 6.933770 4.419961 4.121780 36 H 6.088800 5.368206 2.474067 2.453484 4.939913 37 H 7.152684 7.071513 2.480054 4.939930 2.453085 38 H 2.185757 1.091144 7.986474 3.767761 6.477085 39 O 7.440837 8.295971 8.767672 8.488649 4.759311 40 H 7.208589 8.202589 9.263981 8.664447 5.248312 41 H 7.060617 7.546584 8.658330 7.890745 4.464355 31 32 33 34 35 31 H 0.000000 32 H 1.761154 0.000000 33 H 2.468531 3.048392 0.000000 34 H 2.455620 3.061144 2.673164 0.000000 35 H 2.649208 2.451864 3.795382 1.765787 0.000000 36 H 6.466961 7.031669 4.567044 4.722270 6.275062 37 H 7.810443 7.749546 6.818988 5.448453 6.058137 38 H 2.595519 2.476886 1.759057 3.839292 4.295311 39 O 8.117157 7.191434 8.818060 6.804935 5.546831 40 H 7.804352 6.890173 8.765481 6.704895 5.289255 41 H 7.972511 6.675055 8.217796 6.894827 5.748714 36 37 38 39 40 36 H 0.000000 37 H 4.284251 0.000000 38 H 6.158037 8.100909 0.000000 39 O 9.571250 6.496477 9.128469 0.000000 40 H 9.897489 7.098964 8.994267 0.960056 0.000000 41 H 9.200170 6.513696 8.237201 2.585346 3.085728 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3633344 0.1925705 0.1395365 Leave Link 202 at Fri Mar 2 14:13:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0162459261 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027497861 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0134961399 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3510 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.75% GePol: Cavity surface area = 392.698 Ang**2 GePol: Cavity volume = 494.289 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147727191 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1772.9987234208 Hartrees. Leave Link 301 at Fri Mar 2 14:13:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40811 LenP2D= 87944. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 14:13:27 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:13:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000077 0.000069 0.000025 Rot= 1.000000 0.000037 -0.000034 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18715415608 Leave Link 401 at Fri Mar 2 14:13:35 2018, MaxMem= 3087007744 cpu: 89.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 3384 3154. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-14 for 1230 1165. E= -1403.72431813767 DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72431813767 IErMin= 1 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.66D-04 OVMax= 8.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72433847281 Delta-E= -0.000020335139 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72433847281 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.36D-04 DE=-2.03D-05 OVMax= 1.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.08D+00 E= -1403.72433933711 Delta-E= -0.000000864308 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72433933711 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.461D+00 0.594D+00 Coeff: -0.559D-01 0.461D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.08D-07 MaxDP=5.19D-05 DE=-8.64D-07 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-07 CP: 1.00D+00 1.09D+00 7.67D-01 E= -1403.72433949833 Delta-E= -0.000000161215 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72433949833 IErMin= 4 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.867D-01 0.205D+00 0.879D+00 Coeff: 0.201D-02-0.867D-01 0.205D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=1.43D-05 DE=-1.61D-07 OVMax= 3.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.09D+00 9.04D-01 1.01D+00 E= -1403.72433952058 Delta-E= -0.000000022253 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72433952058 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.558D-01 0.713D-01 0.388D+00 0.594D+00 Coeff: 0.287D-02-0.558D-01 0.713D-01 0.388D+00 0.594D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=2.84D-06 DE=-2.23D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 1.09D+00 9.16D-01 1.05D+00 9.04D-01 E= -1403.72433952207 Delta-E= -0.000000001492 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72433952207 IErMin= 6 ErrMin= 4.59D-07 ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-03-0.941D-02-0.240D-02 0.176D-01 0.229D+00 0.764D+00 Coeff: 0.884D-03-0.941D-02-0.240D-02 0.176D-01 0.229D+00 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.86D-06 DE=-1.49D-09 OVMax= 4.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.09D+00 9.22D-01 1.06D+00 9.87D-01 CP: 1.01D+00 E= -1403.72433952226 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72433952226 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-04 0.403D-02-0.965D-02-0.444D-01 0.173D-02 0.287D+00 Coeff-Com: 0.761D+00 Coeff: -0.578D-04 0.403D-02-0.965D-02-0.444D-01 0.173D-02 0.287D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=8.12D-07 DE=-1.81D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.23D-09 CP: 1.00D+00 1.09D+00 9.22D-01 1.07D+00 1.03D+00 CP: 1.11D+00 8.66D-01 E= -1403.72433952234 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72433952234 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-04 0.276D-02-0.466D-02-0.239D-01-0.174D-01 0.828D-01 Coeff-Com: 0.368D+00 0.592D+00 Coeff: -0.961D-04 0.276D-02-0.466D-02-0.239D-01-0.174D-01 0.828D-01 Coeff: 0.368D+00 0.592D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=1.50D-07 DE=-8.78D-11 OVMax= 3.63D-07 Error on total polarization charges = 0.00960 SCF Done: E(RM062X) = -1403.72433952 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790928294D+03 PE=-6.846967827187D+03 EE= 2.271453835950D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 14:26:45 2018, MaxMem= 3087007744 cpu: 9427.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45640363D+02 Leave Link 801 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:26:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40811 LenP2D= 87944. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 14:27:06 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:27:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:30:55 2018, MaxMem= 3087007744 cpu: 2742.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44621584D+00-3.35066500D-01 3.46367349D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246887 -0.000191117 0.000123127 2 6 -0.000036826 -0.000031163 0.000051927 3 6 0.000000254 0.000021565 0.000015378 4 6 -0.000016507 -0.000047247 0.000091286 5 6 0.000058716 0.000054323 0.000019873 6 6 0.000042948 -0.000015213 0.000096794 7 6 0.000078661 0.000035799 0.000060218 8 8 -0.000098403 -0.000057794 -0.000112296 9 14 -0.000054548 0.000047040 -0.000134306 10 1 -0.000020571 -0.000015707 -0.000003732 11 6 0.000041824 -0.000059542 0.000066550 12 6 -0.000145920 0.000068087 0.000001211 13 6 0.000034599 -0.000002412 -0.000047301 14 6 0.000073039 -0.000019176 -0.000044812 15 6 0.000046935 -0.000007807 -0.000041803 16 6 0.000123504 -0.000044300 -0.000041216 17 6 0.000094868 -0.000031941 -0.000038174 18 6 0.000134439 -0.000048979 -0.000035829 19 1 0.000005611 -0.000001325 -0.000003763 20 1 0.000001465 0.000000173 -0.000003266 21 1 0.000013067 -0.000004691 -0.000003793 22 1 0.000008552 -0.000003135 -0.000003030 23 1 0.000014540 -0.000005884 -0.000004008 24 1 -0.000018527 0.000002018 0.000001139 25 1 -0.000015341 0.000008713 -0.000001492 26 6 0.000014239 0.000029126 0.000035665 27 6 -0.000047617 0.000127091 -0.000003133 28 1 0.000010258 0.000005232 0.000004645 29 1 -0.000002150 0.000003247 -0.000001207 30 1 -0.000002897 -0.000007336 0.000010614 31 1 0.000006496 0.000009275 0.000003483 32 1 -0.000003205 -0.000001753 0.000004439 33 1 0.000000640 0.000016369 -0.000002390 34 1 0.000008894 -0.000001010 0.000004385 35 1 0.000008263 -0.000010904 0.000008199 36 1 0.000006328 0.000008241 -0.000001379 37 1 0.000005431 -0.000002652 0.000010833 38 1 -0.000010314 0.000015022 -0.000000779 39 8 -0.000106849 0.000149205 -0.000075872 40 1 -0.000010156 0.000009594 -0.000003977 41 1 0.000003144 0.000000965 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246887 RMS 0.000055178 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:30:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 300 Point Number: 163 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.822259 -0.251349 -1.166100 2 6 1.860204 -0.403041 0.659398 3 6 3.003125 -0.736970 1.387713 4 6 0.666078 -0.193776 1.347376 5 6 2.951101 -0.862380 2.767317 6 6 0.609638 -0.329060 2.729069 7 6 1.751873 -0.661341 3.440763 8 8 -1.345892 -0.230356 -2.148377 9 14 -2.637476 0.687754 -1.747930 10 1 -0.440355 0.062329 -1.957199 11 6 2.049578 -2.020308 -1.725309 12 6 3.568503 0.206810 -1.632491 13 6 -2.755611 1.067343 0.068468 14 6 -3.233871 0.120944 0.979997 15 6 -2.320729 2.299102 0.560815 16 6 -3.276225 0.398632 2.338600 17 6 -2.354845 2.581044 1.920764 18 6 -2.834831 1.629920 2.809801 19 1 -3.585490 -0.839474 0.620087 20 1 -1.953127 3.054478 -0.126352 21 1 -3.655055 -0.342075 3.031807 22 1 -2.012795 3.541460 2.285100 23 1 -2.868824 1.848074 3.870079 24 1 3.505854 0.882148 -2.487451 25 1 4.056144 0.755927 -0.826939 26 6 3.247092 -1.990931 -2.676715 27 6 4.292362 -1.084339 -2.030300 28 1 1.712324 -0.760927 4.518065 29 1 3.944767 -0.901197 0.877371 30 1 -0.232108 0.079961 0.803504 31 1 3.631394 -2.994443 -2.865753 32 1 2.944882 -1.569178 -3.639693 33 1 4.695674 -1.581166 -1.144242 34 1 2.261311 -2.647710 -0.857590 35 1 1.140164 -2.390144 -2.197250 36 1 3.846877 -1.118152 3.319283 37 1 -0.329258 -0.164848 3.242409 38 1 5.130753 -0.882389 -2.698815 39 8 -3.955427 -0.199290 -2.147761 40 1 -3.861379 -0.811321 -2.881437 41 1 -2.592723 1.972631 -2.479142 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 18.92782 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. Point Number164 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:30:56 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.819176 -0.253653 -1.164563 2 6 0 1.859019 -0.404020 0.661005 3 6 0 3.003146 -0.736299 1.388202 4 6 0 0.665546 -0.195268 1.350267 5 6 0 2.952969 -0.860671 2.767955 6 6 0 0.610974 -0.329534 2.732149 7 6 0 1.754372 -0.660214 3.442702 8 8 0 -1.348503 -0.231876 -2.151135 9 14 0 -2.638208 0.688431 -1.749733 10 1 0 -0.442609 0.058321 -1.957698 11 6 0 2.050835 -2.022202 -1.723197 12 6 0 3.563880 0.209015 -1.632426 13 6 0 -2.754508 1.067279 0.066938 14 6 0 -3.231545 0.120314 0.978528 15 6 0 -2.319225 2.298828 0.559431 16 6 0 -3.272286 0.397232 2.337327 17 6 0 -2.351804 2.580042 1.919575 18 6 0 -2.830551 1.628354 2.808665 19 1 0 -3.583394 -0.839993 0.618536 20 1 0 -1.952509 3.054598 -0.127770 21 1 0 -3.650132 -0.343927 3.030590 22 1 0 -2.009478 3.540315 2.284030 23 1 0 -2.863299 1.845920 3.869105 24 1 0 3.498836 0.883911 -2.487553 25 1 0 4.050624 0.759612 -0.827343 26 6 0 3.247507 -1.989968 -2.675583 27 6 0 4.290875 -1.080332 -2.030385 28 1 0 1.716225 -0.758992 4.520128 29 1 0 3.944308 -0.900002 0.876810 30 1 0 -0.233567 0.077338 0.807331 31 1 0 3.634334 -2.992514 -2.864582 32 1 0 2.943359 -1.569377 -3.638460 33 1 0 4.696335 -1.575771 -1.144532 34 1 0 2.264861 -2.648744 -0.855422 35 1 0 1.142062 -2.394626 -2.194350 36 1 0 3.849666 -1.115162 3.319015 37 1 0 -0.327424 -0.165783 3.246533 38 1 0 5.128133 -0.876365 -2.699704 39 8 0 -3.958043 -0.195830 -2.149574 40 1 0 -3.865267 -0.808021 -2.883279 41 1 0 -2.591605 1.973643 -2.480245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832184 0.000000 3 C 2.855056 1.395798 0.000000 4 C 2.767426 1.393929 2.399693 0.000000 5 C 4.137470 2.417539 1.386255 2.772165 0.000000 6 C 4.080426 2.419257 2.773831 1.389461 2.401735 7 C 4.625623 2.795430 2.405452 2.404163 1.390001 8 O 3.317829 4.269187 5.631891 4.039499 6.564715 9 Si 4.593280 5.218253 6.610702 4.615812 7.353263 10 H 2.417036 3.516938 4.868234 3.497849 5.891204 11 C 1.869092 2.887858 3.498749 3.834435 4.725827 12 C 1.864658 2.922703 3.214380 4.178546 4.569551 13 C 4.917321 4.878757 6.176505 3.864936 6.602104 14 C 5.499317 5.127338 6.306584 3.927481 6.512495 15 C 5.158845 4.977291 6.182758 3.969231 6.531159 16 C 6.213685 5.457321 6.447230 4.102666 6.365654 17 C 5.910907 5.312218 6.321074 4.138945 6.379567 18 C 6.399099 5.543921 6.453009 4.204191 6.296507 19 H 5.719354 5.460013 6.632168 4.359426 6.880732 20 H 5.122995 5.206914 6.420872 4.427238 6.912183 21 H 6.893533 5.997440 6.864219 4.633645 6.628494 22 H 6.398873 5.758233 6.649687 4.688523 6.650469 23 H 7.188296 6.136320 6.872984 4.792050 6.509004 24 H 2.421902 3.776398 4.229925 4.890912 5.564342 25 H 2.473819 2.893502 2.871167 4.136730 4.093450 26 C 2.708893 3.946637 4.259782 5.108320 5.567240 27 C 2.746332 3.689837 3.669242 5.035390 4.986211 28 H 5.708037 3.878045 3.386096 3.386699 2.147088 29 H 3.016812 2.154298 1.083561 3.386899 2.135586 30 H 2.865603 2.152216 3.387584 1.085126 3.857190 31 H 3.699489 4.720360 4.855417 5.865427 6.060897 32 H 3.019120 4.584676 5.095579 5.653672 6.445503 33 H 3.166455 3.561366 3.160117 4.937314 4.342608 34 H 2.455741 2.739168 3.039138 3.666390 4.098726 35 H 2.470366 3.553813 4.364442 4.198636 5.500624 36 H 4.996755 3.396089 2.142002 3.854970 1.082820 37 H 4.906463 3.394443 3.856368 2.140720 3.387164 38 H 3.700489 4.712174 4.609356 6.064721 5.884461 39 O 5.860875 6.463815 7.827268 5.798833 8.508007 40 H 5.964412 6.744821 8.088621 6.231103 8.855933 41 H 5.113399 5.943802 7.321878 5.475950 8.143662 6 7 8 9 10 6 C 0.000000 7 C 1.386216 0.000000 8 O 5.262656 6.411109 0.000000 9 Si 5.628562 6.933613 1.634450 0.000000 10 H 4.822357 5.874294 0.970709 2.293675 0.000000 11 C 4.978798 5.350646 3.865734 5.416213 3.255891 12 C 5.297094 5.457729 4.959330 6.221696 4.022495 13 C 4.514522 5.891520 2.929931 1.859394 3.234505 14 C 4.247647 5.616115 3.669424 2.849248 4.050115 15 C 4.496116 5.802015 3.833266 2.833261 3.857136 16 C 3.970363 5.254268 4.923719 4.146192 5.154529 17 C 4.231308 5.447923 5.048185 4.138121 5.003734 18 C 3.960211 5.163435 5.500594 4.658267 5.557471 19 H 4.724473 6.041521 3.610488 2.972904 4.160346 20 H 5.118880 6.347367 3.906372 2.949525 3.821794 21 H 4.271568 5.429414 5.671007 4.994121 5.944158 22 H 4.695030 5.757910 5.859778 4.979938 5.707154 23 H 4.253921 5.271187 6.546383 5.741236 6.557963 24 H 6.087486 6.371452 4.985464 6.184327 4.061691 25 H 5.068276 5.051927 5.646773 6.752507 4.686007 26 C 6.241147 6.436700 4.948661 6.532432 4.281099 27 C 6.065237 6.046902 5.704125 7.156779 4.869054 28 H 2.145433 1.082617 7.360446 7.769639 6.876830 29 H 3.857309 3.381881 6.134223 7.263014 5.310166 30 H 2.140962 3.382464 3.176668 3.562908 2.772985 31 H 6.896054 6.982529 5.740975 7.357787 5.172185 32 H 6.896513 7.237619 4.735095 6.310221 4.115719 33 H 5.768183 5.525948 6.273705 7.699897 5.453462 34 H 4.580911 4.763268 4.536135 5.998051 3.984169 35 H 5.368151 5.929541 3.298829 4.898303 2.929869 36 H 3.383896 2.147681 7.597611 8.428385 6.902491 37 H 1.082587 2.148678 5.493795 5.570645 5.210327 38 H 7.085815 7.011287 6.531700 7.979166 5.697138 39 O 6.687676 8.007551 2.609790 1.638217 3.529828 40 H 7.197132 8.462873 2.683669 2.242759 3.649909 41 H 6.536833 7.804230 2.553023 1.479050 2.925695 11 12 13 14 15 11 C 0.000000 12 C 2.697383 0.000000 13 C 5.986718 6.598976 0.000000 14 C 6.308188 7.280299 1.398323 0.000000 15 C 6.555846 6.616833 1.395970 2.398728 0.000000 16 C 7.118787 7.907435 2.423164 1.387327 2.772238 17 C 7.337143 7.296150 2.425466 2.776649 1.389293 18 C 7.595542 7.913695 2.799582 2.405074 2.402092 19 H 6.214971 7.566425 2.151512 1.084242 3.384349 20 H 6.659283 6.386852 2.151871 3.386717 1.085318 21 H 7.610264 8.607638 3.402482 2.145155 3.855139 22 H 7.967785 7.582777 3.403891 3.859299 2.147434 23 H 8.389572 8.617130 3.882601 3.386555 3.384536 24 H 3.335632 1.091309 6.757466 7.608865 6.718328 25 H 3.541215 1.090062 6.870532 7.529931 6.698306 26 C 1.529739 2.454342 7.272713 7.732007 7.736122 27 C 2.449340 1.532746 7.658225 8.190355 7.862525 28 H 6.378618 6.496522 6.569142 6.147889 6.428238 29 H 3.406554 2.769641 7.028529 7.248742 7.040248 30 H 4.003765 4.515569 2.807723 3.003170 3.057195 31 H 2.179847 3.431175 8.117452 8.461648 8.669892 32 H 2.160992 2.751708 7.290241 7.893104 7.764026 33 H 2.744600 2.169322 7.998027 8.380655 8.193539 34 H 1.091510 3.233879 6.312974 6.421957 6.891598 35 H 1.089290 3.599987 5.681678 5.959909 6.449211 36 H 5.429771 5.133409 7.678162 7.559619 7.571383 37 H 5.813830 6.251956 4.185810 3.695892 4.154768 38 H 3.425824 2.182663 8.577184 9.187327 8.727368 39 O 6.294763 7.550541 2.820791 3.226882 4.030849 40 H 6.149820 7.602054 3.668012 4.022060 4.888252 41 H 6.171883 6.459311 2.708537 3.975860 3.069131 16 17 18 19 20 16 C 0.000000 17 C 2.405507 0.000000 18 C 1.390306 1.387585 0.000000 19 H 2.140503 3.860850 3.384697 0.000000 20 H 3.857474 2.139220 3.380500 4.287727 0.000000 21 H 1.082912 3.386681 2.147290 2.463440 4.940358 22 H 3.387698 1.082653 2.145926 4.943499 2.460882 23 H 2.147629 2.145047 1.083023 4.277717 4.273810 24 H 8.328530 7.518619 8.286451 7.923233 6.324367 25 H 7.985704 7.200737 7.831082 7.932688 6.464826 26 C 8.563626 8.564622 8.950532 7.670389 7.679790 27 C 8.857850 8.551357 9.025968 8.311358 7.726412 28 H 5.566571 5.870340 5.413104 6.581409 7.043155 29 H 7.476306 7.269051 7.484876 7.532370 7.170809 30 H 3.417167 3.462303 3.627026 3.478287 3.562759 31 H 9.287175 9.474988 9.763856 8.298256 8.675859 32 H 8.843745 8.726293 9.226535 7.826400 7.594447 33 H 8.917118 8.737036 9.085604 8.497276 8.165859 34 H 7.080368 7.506958 7.594888 6.296525 7.130484 35 H 6.914986 7.340218 7.549581 5.714818 6.598573 36 H 7.346649 7.353312 7.239657 7.913197 7.932998 37 H 3.133026 3.660395 3.110676 4.238192 4.939400 38 H 9.877285 9.446373 9.997820 9.322164 8.497224 39 O 4.577582 5.181065 5.402131 2.866660 4.321474 40 H 5.390639 6.069345 6.277323 3.513287 5.115789 41 H 5.114430 4.447881 5.305553 4.301470 2.666655 21 22 23 24 25 21 H 0.000000 22 H 4.282106 0.000000 23 H 2.473387 2.472337 0.000000 24 H 9.114013 7.756674 9.044850 0.000000 25 H 8.683495 7.357838 8.428465 1.753915 0.000000 26 C 9.102048 9.100422 9.741094 2.890970 3.408985 27 C 9.445388 8.925189 9.723638 2.166698 2.211431 28 H 5.584692 6.112695 5.308619 7.415149 6.029181 29 H 7.913501 7.559381 7.927006 3.834023 2.381126 30 H 4.097958 4.162536 4.406567 5.043575 4.635941 31 H 9.738147 10.051799 10.534335 3.897074 4.289766 32 H 9.457911 9.258263 10.086876 2.766183 3.814788 33 H 9.413426 9.104795 9.694978 3.047580 2.443679 34 H 7.443145 8.150495 8.295853 4.082425 3.847938 35 H 7.380412 8.075370 8.413716 4.048352 4.503072 36 H 7.544863 7.554748 7.357615 6.151065 4.554937 37 H 3.334480 4.182210 3.296242 6.972937 6.051456 38 H 10.496556 9.761667 10.696872 2.407943 2.709831 39 O 5.191419 6.116577 6.449162 7.542222 8.173122 40 H 5.935951 7.003789 7.324072 7.566323 8.327405 41 H 6.071319 5.048925 6.356444 6.187167 6.951630 26 27 28 29 30 26 C 0.000000 27 C 1.527199 0.000000 28 H 7.459114 7.045658 0.000000 29 H 3.780615 2.933327 4.272939 0.000000 30 H 5.340629 5.464742 4.276213 4.291230 0.000000 31 H 1.091079 2.187092 7.949950 4.297988 6.153665 32 H 1.093863 2.154268 8.290063 4.673075 5.706978 33 H 2.148204 1.092974 6.452639 2.260095 5.553960 34 H 2.170844 2.818720 5.724396 2.979810 4.054431 35 H 2.197323 3.416032 6.934636 4.417975 4.124688 36 H 6.087946 5.367677 2.474086 2.453491 4.939980 37 H 7.153966 7.071841 2.480009 4.939874 2.453084 38 H 2.185738 1.091142 7.986293 3.767420 6.477397 39 O 7.444164 8.297060 8.774930 8.491290 4.763363 40 H 7.213299 8.205135 9.271780 8.668113 5.252972 41 H 7.059999 7.543054 8.661981 7.889601 4.468162 31 32 33 34 35 31 H 0.000000 32 H 1.761151 0.000000 33 H 2.468517 3.048384 0.000000 34 H 2.455678 3.061159 2.673373 0.000000 35 H 2.649170 2.451767 3.795457 1.765780 0.000000 36 H 6.465886 7.030944 4.566427 4.721166 6.274180 37 H 7.812275 7.750563 6.819653 5.450786 6.060555 38 H 2.595516 2.476846 1.759028 3.839405 4.295260 39 O 8.122615 7.192550 8.821146 6.812940 5.554078 40 H 7.811298 6.892558 8.770046 6.714085 5.297668 41 H 7.973251 6.673101 8.215627 6.898678 5.753588 36 37 38 39 40 36 H 0.000000 37 H 4.284233 0.000000 38 H 6.157636 8.100972 0.000000 39 O 9.576584 6.503865 9.128218 0.000000 40 H 9.903685 7.106574 8.995533 0.960057 0.000000 41 H 9.201201 6.519175 8.231953 2.585171 3.085823 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3630455 0.1927285 0.1395725 Leave Link 202 at Fri Mar 2 14:30:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.0736754073 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027501805 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.0709252268 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3510 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.73% GePol: Cavity surface area = 392.769 Ang**2 GePol: Cavity volume = 494.340 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147724783 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.0561527485 Hartrees. Leave Link 301 at Fri Mar 2 14:30:56 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40815 LenP2D= 87959. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 14:30:59 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:30:59 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000076 0.000068 0.000025 Rot= 1.000000 0.000036 -0.000035 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18716492096 Leave Link 401 at Fri Mar 2 14:31:07 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 1968 326. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-14 for 1183 1164. E= -1403.72433724217 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72433724217 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.67D-04 OVMax= 8.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72435732607 Delta-E= -0.000020083905 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72435732607 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-01 0.109D+01 Coeff: -0.945D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.33D-04 DE=-2.01D-05 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.08D+00 E= -1403.72435818081 Delta-E= -0.000000854737 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72435818081 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.461D+00 0.595D+00 Coeff: -0.557D-01 0.461D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=5.17D-05 DE=-8.55D-07 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.70D-07 CP: 1.00D+00 1.08D+00 7.68D-01 E= -1403.72435833954 Delta-E= -0.000000158727 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72435833954 IErMin= 4 ErrMin= 6.47D-06 ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.872D-01 0.206D+00 0.879D+00 Coeff: 0.203D-02-0.872D-01 0.206D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=1.43D-05 DE=-1.59D-07 OVMax= 3.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.09D+00 9.05D-01 1.01D+00 E= -1403.72435836160 Delta-E= -0.000000022063 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72435836160 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.559D-01 0.714D-01 0.387D+00 0.595D+00 Coeff: 0.287D-02-0.559D-01 0.714D-01 0.387D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=2.82D-06 DE=-2.21D-08 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 1.09D+00 9.17D-01 1.05D+00 9.04D-01 E= -1403.72435836315 Delta-E= -0.000000001547 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72435836315 IErMin= 6 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.937D-02-0.247D-02 0.173D-01 0.230D+00 0.763D+00 Coeff: 0.880D-03-0.937D-02-0.247D-02 0.173D-01 0.230D+00 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=1.83D-06 DE=-1.55D-09 OVMax= 4.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.09D+00 9.24D-01 1.06D+00 9.88D-01 CP: 1.01D+00 E= -1403.72435836342 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72435836342 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.404D-02-0.969D-02-0.443D-01 0.215D-02 0.287D+00 Coeff-Com: 0.761D+00 Coeff: -0.581D-04 0.404D-02-0.969D-02-0.443D-01 0.215D-02 0.287D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=7.99D-07 DE=-2.73D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.09D+00 9.24D-01 1.06D+00 1.03D+00 CP: 1.10D+00 8.66D-01 E= -1403.72435836334 Delta-E= 0.000000000081 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72435836342 IErMin= 8 ErrMin= 4.77D-08 ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-04 0.276D-02-0.468D-02-0.239D-01-0.172D-01 0.830D-01 Coeff-Com: 0.368D+00 0.592D+00 Coeff: -0.960D-04 0.276D-02-0.468D-02-0.239D-01-0.172D-01 0.830D-01 Coeff: 0.368D+00 0.592D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=1.47D-07 DE= 8.09D-11 OVMax= 3.62D-07 Error on total polarization charges = 0.00959 SCF Done: E(RM062X) = -1403.72435836 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790901139D+03 PE=-6.847081962689D+03 EE= 2.271510550438D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 14:44:15 2018, MaxMem= 3087007744 cpu: 9396.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:44:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.45899262D+02 Leave Link 801 at Fri Mar 2 14:44:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:44:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:44:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:44:16 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:44:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40815 LenP2D= 87959. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 14:44:36 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:44:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:48:25 2018, MaxMem= 3087007744 cpu: 2740.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.44923019D+00-3.35136276D-01 3.48527179D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246993 -0.000187442 0.000124090 2 6 -0.000037162 -0.000030568 0.000052079 3 6 -0.000000124 0.000021266 0.000015403 4 6 -0.000016702 -0.000046391 0.000091569 5 6 0.000058106 0.000053380 0.000019794 6 6 0.000042612 -0.000015003 0.000096958 7 6 0.000078271 0.000035101 0.000060193 8 8 -0.000096769 -0.000055055 -0.000112851 9 14 -0.000055208 0.000046413 -0.000134613 10 1 -0.000020677 -0.000015529 -0.000003736 11 6 0.000040045 -0.000057905 0.000066113 12 6 -0.000145916 0.000067833 0.000001767 13 6 0.000034573 -0.000002763 -0.000047482 14 6 0.000073191 -0.000019493 -0.000044886 15 6 0.000047587 -0.000008447 -0.000042061 16 6 0.000124376 -0.000044782 -0.000041441 17 6 0.000096415 -0.000032720 -0.000038659 18 6 0.000136176 -0.000049781 -0.000036105 19 1 0.000005561 -0.000001330 -0.000003746 20 1 0.000001520 0.000000139 -0.000003308 21 1 0.000013135 -0.000004748 -0.000003789 22 1 0.000008724 -0.000003228 -0.000003097 23 1 0.000014746 -0.000005983 -0.000004110 24 1 -0.000018507 0.000002127 0.000001080 25 1 -0.000015245 0.000008691 -0.000001401 26 6 0.000012541 0.000029747 0.000035640 27 6 -0.000048834 0.000126580 -0.000002898 28 1 0.000010217 0.000005117 0.000004711 29 1 -0.000002165 0.000003182 -0.000001201 30 1 -0.000002897 -0.000007279 0.000010647 31 1 0.000006381 0.000009260 0.000003490 32 1 -0.000003309 -0.000001611 0.000004333 33 1 0.000000524 0.000016168 -0.000002232 34 1 0.000008759 -0.000000867 0.000004383 35 1 0.000008116 -0.000010879 0.000008099 36 1 0.000006369 0.000008065 -0.000001311 37 1 0.000005382 -0.000002620 0.000010854 38 1 -0.000010303 0.000014948 -0.000000796 39 8 -0.000105451 0.000146078 -0.000075265 40 1 -0.000009996 0.000009351 -0.000003953 41 1 0.000002931 0.000000977 -0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246993 RMS 0.000055013 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:48:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 300 Point Number: 164 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.819176 -0.253653 -1.164563 2 6 1.859019 -0.404020 0.661005 3 6 3.003146 -0.736299 1.388202 4 6 0.665546 -0.195268 1.350267 5 6 2.952969 -0.860671 2.767955 6 6 0.610974 -0.329534 2.732149 7 6 1.754372 -0.660214 3.442702 8 8 -1.348503 -0.231876 -2.151135 9 14 -2.638208 0.688431 -1.749733 10 1 -0.442609 0.058321 -1.957698 11 6 2.050835 -2.022202 -1.723197 12 6 3.563880 0.209015 -1.632426 13 6 -2.754508 1.067279 0.066938 14 6 -3.231545 0.120314 0.978528 15 6 -2.319225 2.298828 0.559431 16 6 -3.272286 0.397232 2.337327 17 6 -2.351804 2.580042 1.919575 18 6 -2.830551 1.628354 2.808665 19 1 -3.583394 -0.839993 0.618536 20 1 -1.952509 3.054598 -0.127770 21 1 -3.650132 -0.343927 3.030590 22 1 -2.009478 3.540315 2.284030 23 1 -2.863299 1.845920 3.869105 24 1 3.498836 0.883911 -2.487553 25 1 4.050624 0.759612 -0.827343 26 6 3.247507 -1.989968 -2.675583 27 6 4.290875 -1.080332 -2.030385 28 1 1.716225 -0.758992 4.520128 29 1 3.944308 -0.900002 0.876810 30 1 -0.233567 0.077338 0.807331 31 1 3.634334 -2.992514 -2.864582 32 1 2.943359 -1.569377 -3.638460 33 1 4.696335 -1.575771 -1.144532 34 1 2.264861 -2.648744 -0.855422 35 1 1.142062 -2.394626 -2.194350 36 1 3.849666 -1.115162 3.319015 37 1 -0.327424 -0.165783 3.246533 38 1 5.128133 -0.876365 -2.699704 39 8 -3.958043 -0.195830 -2.149574 40 1 -3.865267 -0.808021 -2.883279 41 1 -2.591605 1.973643 -2.480245 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.04427 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. Point Number165 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:48:25 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.816086 -0.255919 -1.163012 2 6 0 1.857823 -0.404983 0.662623 3 6 0 3.003150 -0.735635 1.388693 4 6 0 0.665009 -0.196738 1.353175 5 6 0 2.954819 -0.858987 2.768590 6 6 0 0.612303 -0.330003 2.735240 7 6 0 1.756859 -0.659107 3.444642 8 8 0 -1.351087 -0.233332 -2.153913 9 14 0 -2.638953 0.689101 -1.751546 10 1 0 -0.444859 0.054390 -1.958192 11 6 0 2.052046 -2.024048 -1.721090 12 6 0 3.559247 0.211218 -1.632346 13 6 0 -2.753402 1.067202 0.065397 14 6 0 -3.229213 0.119670 0.977051 15 6 0 -2.317697 2.298533 0.558033 16 6 0 -3.268309 0.395812 2.336046 17 6 0 -2.348708 2.579013 1.918373 18 6 0 -2.826206 1.626759 2.807519 19 1 0 -3.581310 -0.840519 0.616978 20 1 0 -1.951872 3.054698 -0.129203 21 1 0 -3.645167 -0.345798 3.029367 22 1 0 -2.006085 3.539136 2.282944 23 1 0 -2.857682 1.843730 3.868119 24 1 0 3.491819 0.885668 -2.487637 25 1 0 4.045104 0.763281 -0.827731 26 6 0 3.247873 -1.988983 -2.674450 27 6 0 4.289347 -1.076333 -2.030462 28 1 0 1.720114 -0.757090 4.522190 29 1 0 3.943826 -0.898822 0.876247 30 1 0 -0.235027 0.074753 0.811182 31 1 0 3.637206 -2.990562 -2.863411 32 1 0 2.941806 -1.569551 -3.637227 33 1 0 4.696936 -1.570390 -1.144817 34 1 0 2.268349 -2.649733 -0.853264 35 1 0 1.143918 -2.399042 -2.191460 36 1 0 3.852433 -1.112217 3.318737 37 1 0 -0.325590 -0.166710 3.250672 38 1 0 5.125472 -0.870367 -2.700581 39 8 0 -3.960629 -0.192436 -2.151375 40 1 0 -3.869105 -0.804792 -2.885101 41 1 0 -2.590570 1.974643 -2.481363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832186 0.000000 3 C 2.854899 1.395809 0.000000 4 C 2.767612 1.393927 2.399703 0.000000 5 C 4.137378 2.417564 1.386242 2.772220 0.000000 6 C 4.080558 2.419232 2.773784 1.389476 2.401732 7 C 4.625640 2.795426 2.405416 2.404196 1.390003 8 O 3.318642 4.273108 5.635757 4.045448 6.569879 9 Si 4.592037 5.219792 6.612435 4.619542 7.356527 10 H 2.416708 3.518812 4.869758 3.501431 5.893601 11 C 1.869067 2.888111 3.497908 3.835888 4.725420 12 C 1.864698 2.922572 3.214413 4.178082 4.569344 13 C 4.913234 4.877234 6.175697 3.865418 6.603124 14 C 5.493267 5.123677 6.304233 3.925118 6.512268 15 C 5.155132 4.975430 6.181229 3.969278 6.531150 16 C 6.206387 5.451500 6.442737 4.097334 6.363092 17 C 5.905699 5.308111 6.317423 4.136028 6.377312 18 C 6.392219 5.537931 6.447896 4.198671 6.292909 19 H 5.713319 5.456734 6.630359 4.357484 6.881189 20 H 5.121177 5.206741 6.420505 4.429147 6.913013 21 H 6.885449 5.990649 6.858856 4.627035 6.625042 22 H 6.394220 5.754242 6.645735 4.685720 6.647549 23 H 7.180872 6.129266 6.866589 4.785166 6.503754 24 H 2.421969 3.776223 4.230054 4.890224 5.564181 25 H 2.473803 2.893128 2.871403 4.135580 4.093165 26 C 2.708868 3.946815 4.259096 5.109313 5.566817 27 C 2.746373 3.689949 3.668923 5.035723 4.985890 28 H 5.708056 3.878040 3.386066 3.386724 2.147089 29 H 3.016485 2.154279 1.083559 3.386889 2.135575 30 H 2.865982 2.152264 3.387631 1.085140 3.857258 31 H 3.699474 4.720629 4.854597 5.866771 6.060420 32 H 3.019042 4.584751 5.095002 5.654425 6.445118 33 H 3.166617 3.561682 3.159810 4.937947 4.342329 34 H 2.455775 2.739589 3.038104 3.668277 4.098272 35 H 2.470322 3.554113 4.363617 4.200467 5.500292 36 H 4.996602 3.396114 2.142000 3.855024 1.082819 37 H 4.906664 3.394417 3.856314 2.140721 3.387143 38 H 3.700500 4.712245 4.609183 6.064853 5.884190 39 O 5.861001 6.466696 7.830796 5.803311 8.513153 40 H 5.965589 6.748623 8.093083 6.236257 8.861891 41 H 5.111954 5.944364 7.322066 5.478811 8.145109 6 7 8 9 10 6 C 0.000000 7 C 1.386206 0.000000 8 O 5.269541 6.417510 0.000000 9 Si 5.633870 6.938386 1.634435 0.000000 10 H 4.826350 5.877691 0.970742 2.293383 0.000000 11 C 4.980113 5.351167 3.869795 5.419186 3.257401 12 C 5.296528 5.457277 4.957927 6.217737 4.020403 13 C 4.517546 5.894226 2.929712 1.859393 3.232657 14 C 4.248610 5.617510 3.668092 2.849193 4.046299 15 C 4.498259 5.803632 3.833970 2.833308 3.856823 16 C 3.968037 5.253014 4.922529 4.146145 5.150622 17 C 4.230512 5.447072 5.048568 4.138153 5.002610 18 C 3.956954 5.160968 5.500156 4.658255 5.554741 19 H 4.725892 6.043562 3.608381 2.972824 4.155681 20 H 5.122132 6.349756 3.907880 2.949597 3.823366 21 H 4.267647 5.427015 5.669378 4.994058 5.939517 22 H 4.693695 5.756260 5.860566 4.979992 5.706848 23 H 4.248451 5.266642 6.545906 5.741224 6.555101 24 H 6.086700 6.370899 4.981694 6.177931 4.058174 25 H 5.066967 5.050983 5.645429 6.748003 4.684040 26 C 6.242050 6.437001 4.950121 6.532886 4.280732 27 C 6.065440 6.046845 5.704418 7.155130 4.867901 28 H 2.145422 1.082617 7.367289 7.775133 6.880476 29 H 3.857259 3.381855 6.136844 7.263592 5.310670 30 H 2.140981 3.382495 3.183126 3.567051 2.777386 31 H 6.897355 6.983046 5.743586 7.359778 5.172467 32 H 6.897202 7.237809 4.734409 6.308896 4.114103 33 H 5.768676 5.526086 6.275714 7.699915 5.453398 34 H 4.582684 4.764055 4.542136 6.003027 3.986809 35 H 5.369907 5.930322 3.304052 4.903087 2.932227 36 H 3.383898 2.147695 7.602563 8.431525 6.904612 37 H 1.082580 2.148644 5.501421 5.577298 5.214918 38 H 7.085820 7.011131 6.530734 7.976146 5.695166 39 O 6.694001 8.013917 2.609863 1.638231 3.529714 40 H 7.203935 8.469850 2.683583 2.242753 3.650043 41 H 6.540852 7.807324 2.553173 1.479051 2.926628 11 12 13 14 15 11 C 0.000000 12 C 2.697397 0.000000 13 C 5.986627 6.592767 0.000000 14 C 6.306123 7.273274 1.398329 0.000000 15 C 6.555438 6.610077 1.395960 2.398724 0.000000 16 C 7.114932 7.899223 2.423167 1.387318 2.772244 17 C 7.334882 7.288208 2.425463 2.776642 1.389300 18 C 7.591708 7.905072 2.799577 2.405066 2.402092 19 H 6.213051 7.559971 2.151528 1.084245 3.384352 20 H 6.660264 6.381006 2.151850 3.386707 1.085314 21 H 7.605366 8.599152 3.402489 2.145153 3.855146 22 H 7.965534 7.574791 3.403888 3.859293 2.147443 23 H 8.384772 8.607972 3.882598 3.386546 3.384538 24 H 3.335715 1.091307 6.749351 7.600203 6.709901 25 H 3.541126 1.090062 6.863653 7.522443 6.690484 26 C 1.529747 2.454347 7.270649 7.728681 7.733518 27 C 2.449366 1.532752 7.654259 8.185615 7.857675 28 H 6.379178 6.496025 6.572929 6.150818 6.430807 29 H 3.404575 2.770042 7.026777 7.245687 7.037827 30 H 4.006004 4.515082 2.807733 2.999113 3.057253 31 H 2.179858 3.431180 8.116849 8.459929 8.668430 32 H 2.160976 2.751712 7.286788 7.888377 7.760454 33 H 2.744694 2.169366 7.995565 8.377498 8.189832 34 H 1.091508 3.233949 6.314866 6.422059 6.892671 35 H 1.089294 3.599983 5.683076 5.958829 6.450558 36 H 5.428876 5.133290 7.679268 7.559812 7.571341 37 H 5.815607 6.251292 4.190798 3.698972 4.158872 38 H 3.425833 2.182662 8.572134 9.181825 8.721311 39 O 6.300175 7.548567 2.821022 3.227914 4.030514 40 H 6.156422 7.601453 3.668050 4.022476 4.888013 41 H 6.174255 6.453739 2.708496 3.976106 3.068762 16 17 18 19 20 16 C 0.000000 17 C 2.405511 0.000000 18 C 1.390314 1.387578 0.000000 19 H 2.140485 3.860846 3.384687 0.000000 20 H 3.857477 2.139234 3.380503 4.287723 0.000000 21 H 1.082913 3.386684 2.147299 2.463422 4.940363 22 H 3.387700 1.082653 2.145917 4.943495 2.460909 23 H 2.147634 2.145042 1.083024 4.277704 4.273818 24 H 8.319087 7.509467 8.276794 7.915019 6.316698 25 H 7.976874 7.191578 7.821479 7.926004 6.457728 26 C 8.558793 8.560509 8.945390 7.667477 7.678173 27 C 8.851653 8.545093 9.019082 8.307333 7.722241 28 H 5.567116 5.870669 5.412195 6.585039 7.046181 29 H 7.471411 7.264801 7.479418 7.529827 7.169414 30 H 3.410145 3.459022 3.620537 3.474629 3.565382 31 H 9.283750 9.471894 9.759856 8.297154 8.675186 32 H 8.837882 8.721514 9.220688 7.821815 7.591969 33 H 8.912210 8.731653 9.079669 8.495057 8.162693 34 H 7.078250 7.505929 7.592378 6.297093 7.132675 35 H 6.912110 7.339631 7.547101 5.713502 6.601522 36 H 7.344712 7.351214 7.236543 7.914156 7.933563 37 H 3.132502 3.661559 3.109018 4.241471 4.944271 38 H 9.870480 9.439085 9.990194 9.317465 8.491579 39 O 4.578459 5.180933 5.402501 2.868393 4.320667 40 H 5.390991 6.069193 6.277420 3.514067 5.115312 41 H 5.114633 4.447633 5.305546 4.301909 2.665917 21 22 23 24 25 21 H 0.000000 22 H 4.282107 0.000000 23 H 2.473392 2.472326 0.000000 24 H 9.104417 7.747663 9.034915 0.000000 25 H 8.674533 7.348371 8.418244 1.753964 0.000000 26 C 9.096570 9.096149 9.735127 2.891026 3.408945 27 C 9.438859 8.918547 9.715968 2.166681 2.211423 28 H 5.584257 6.111983 5.305496 7.414530 6.028164 29 H 7.907880 7.554847 7.920442 3.834636 2.382517 30 H 4.089775 4.159889 4.399144 5.042735 4.634612 31 H 9.734093 10.048316 10.529361 3.897115 4.289722 32 H 9.451415 9.253579 10.080415 2.766257 3.814792 33 H 9.408194 9.098752 9.688034 3.047571 2.443655 34 H 7.439934 8.149152 8.292097 4.082538 3.847879 35 H 7.376190 8.074946 8.410256 4.048417 4.502990 36 H 7.542223 7.551833 7.352897 6.151062 4.554977 37 H 3.331762 4.182565 3.291595 6.971966 6.049894 38 H 10.489594 9.753889 10.688541 2.407868 2.709902 39 O 5.192603 6.116212 6.449556 7.537531 8.170507 40 H 5.936477 7.003516 7.324181 7.562992 8.326243 41 H 6.071636 5.048553 6.356447 6.179107 6.945074 26 27 28 29 30 26 C 0.000000 27 C 1.527193 0.000000 28 H 7.459439 7.045574 0.000000 29 H 3.778922 2.932550 4.272923 0.000000 30 H 5.342212 5.465336 4.276227 4.291258 0.000000 31 H 1.091077 2.187091 7.950518 4.295863 6.155727 32 H 1.093864 2.154258 8.290277 4.671763 5.708269 33 H 2.148205 1.092972 6.452743 2.258955 5.554880 34 H 2.170892 2.818832 5.725222 2.977267 4.057104 35 H 2.197283 3.416021 6.935495 4.415990 4.127591 36 H 6.087077 5.367132 2.474105 2.453497 4.940047 37 H 7.155235 7.072159 2.479962 4.939817 2.453084 38 H 2.185718 1.091141 7.986095 3.767068 6.477707 39 O 7.447394 8.298072 8.782149 8.493874 4.767415 40 H 7.217898 8.207587 9.279526 8.671706 5.257626 41 H 7.059392 7.539563 8.665686 7.888516 4.472026 31 32 33 34 35 31 H 0.000000 32 H 1.761148 0.000000 33 H 2.468498 3.048375 0.000000 34 H 2.455733 3.061173 2.673578 0.000000 35 H 2.649132 2.451672 3.795532 1.765774 0.000000 36 H 6.464786 7.030208 4.565789 4.720050 6.273296 37 H 7.814084 7.751580 6.820295 5.453093 6.062966 38 H 2.595511 2.476805 1.758999 3.839515 4.295209 39 O 8.127952 7.193595 8.824135 6.820819 5.561216 40 H 7.818105 6.894857 8.774497 6.723133 5.305957 41 H 7.973983 6.671170 8.213486 6.902510 5.758434 36 37 38 39 40 36 H 0.000000 37 H 4.284215 0.000000 38 H 6.157216 8.101027 0.000000 39 O 9.581861 6.511243 9.127894 0.000000 40 H 9.909807 7.114167 8.996709 0.960057 0.000000 41 H 9.202291 6.524704 8.226752 2.584992 3.085922 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3627569 0.1928894 0.1396101 Leave Link 202 at Fri Mar 2 14:48:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.1355482257 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027505889 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.1327976368 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3511 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 392.841 Ang**2 GePol: Cavity volume = 494.394 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147720658 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.1180255710 Hartrees. Leave Link 301 at Fri Mar 2 14:48:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40822 LenP2D= 87969. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 14:48:29 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:48:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000075 0.000067 0.000025 Rot= 1.000000 0.000034 -0.000035 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18717468523 Leave Link 401 at Fri Mar 2 14:48:36 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 7.68D-15 for 1590 561. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-14 for 1360 1243. E= -1403.72435629818 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72435629818 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.66D-04 OVMax= 8.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72437614437 Delta-E= -0.000019846194 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72437614437 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-01 0.109D+01 Coeff: -0.943D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.29D-04 DE=-1.98D-05 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.08D+00 E= -1403.72437699045 Delta-E= -0.000000846077 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72437699045 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.460D+00 0.595D+00 Coeff: -0.556D-01 0.460D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=5.16D-05 DE=-8.46D-07 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.64D-07 CP: 1.00D+00 1.08D+00 7.69D-01 E= -1403.72437714678 Delta-E= -0.000000156336 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72437714678 IErMin= 4 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.877D-01 0.207D+00 0.879D+00 Coeff: 0.206D-02-0.877D-01 0.207D+00 0.879D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.43D-05 DE=-1.56D-07 OVMax= 3.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.09D+00 9.07D-01 1.01D+00 E= -1403.72437716863 Delta-E= -0.000000021846 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72437716863 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.560D-01 0.715D-01 0.386D+00 0.596D+00 Coeff: 0.287D-02-0.560D-01 0.715D-01 0.386D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=2.80D-06 DE=-2.18D-08 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.09D+00 9.19D-01 1.05D+00 9.04D-01 E= -1403.72437717023 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72437717023 IErMin= 6 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-03-0.932D-02-0.256D-02 0.169D-01 0.231D+00 0.763D+00 Coeff: 0.877D-03-0.932D-02-0.256D-02 0.169D-01 0.231D+00 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.81D-06 DE=-1.60D-09 OVMax= 4.59D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.09D+00 9.25D-01 1.06D+00 9.88D-01 CP: 1.01D+00 E= -1403.72437717040 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72437717040 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-04 0.405D-02-0.971D-02-0.442D-01 0.263D-02 0.287D+00 Coeff-Com: 0.761D+00 Coeff: -0.583D-04 0.405D-02-0.971D-02-0.442D-01 0.263D-02 0.287D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.86D-07 DE=-1.71D-10 OVMax= 2.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-09 CP: 1.00D+00 1.09D+00 9.26D-01 1.06D+00 1.03D+00 CP: 1.10D+00 8.66D-01 E= -1403.72437717031 Delta-E= 0.000000000083 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72437717040 IErMin= 8 ErrMin= 4.77D-08 ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-04 0.276D-02-0.469D-02-0.238D-01-0.171D-01 0.831D-01 Coeff-Com: 0.369D+00 0.591D+00 Coeff: -0.959D-04 0.276D-02-0.469D-02-0.238D-01-0.171D-01 0.831D-01 Coeff: 0.369D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=1.45D-07 DE= 8.32D-11 OVMax= 3.61D-07 Error on total polarization charges = 0.00959 SCF Done: E(RM062X) = -1403.72437717 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790872162D+03 PE=-6.847204977526D+03 EE= 2.271571702623D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 15:01:45 2018, MaxMem= 3087007744 cpu: 9387.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:01:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46168778D+02 Leave Link 801 at Fri Mar 2 15:01:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:01:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:01:46 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:01:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:01:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40822 LenP2D= 87969. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 15:02:07 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:02:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:05:56 2018, MaxMem= 3087007744 cpu: 2744.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45220085D+00-3.35217218D-01 3.50694657D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247142 -0.000184150 0.000124957 2 6 -0.000037525 -0.000030002 0.000052263 3 6 -0.000000556 0.000020952 0.000015479 4 6 -0.000016959 -0.000045536 0.000091806 5 6 0.000057398 0.000052468 0.000019757 6 6 0.000042217 -0.000014757 0.000097103 7 6 0.000077829 0.000034440 0.000060207 8 8 -0.000094817 -0.000051959 -0.000113683 9 14 -0.000056061 0.000046162 -0.000135099 10 1 -0.000021177 -0.000015459 -0.000003853 11 6 0.000038446 -0.000056416 0.000065826 12 6 -0.000145955 0.000067559 0.000002305 13 6 0.000034623 -0.000003099 -0.000047711 14 6 0.000073310 -0.000019843 -0.000044996 15 6 0.000048242 -0.000009024 -0.000042290 16 6 0.000125363 -0.000045300 -0.000041729 17 6 0.000098088 -0.000033509 -0.000039097 18 6 0.000138019 -0.000050640 -0.000036395 19 1 0.000005511 -0.000001331 -0.000003730 20 1 0.000001586 0.000000104 -0.000003350 21 1 0.000013207 -0.000004812 -0.000003784 22 1 0.000008908 -0.000003333 -0.000003157 23 1 0.000014967 -0.000006091 -0.000004200 24 1 -0.000018507 0.000002164 0.000001114 25 1 -0.000015145 0.000008647 -0.000001311 26 6 0.000010986 0.000030267 0.000035642 27 6 -0.000049998 0.000126144 -0.000002654 28 1 0.000010170 0.000005006 0.000004785 29 1 -0.000002169 0.000003111 -0.000001195 30 1 -0.000002845 -0.000007328 0.000010963 31 1 0.000006207 0.000009258 0.000003507 32 1 -0.000003406 -0.000001511 0.000004267 33 1 0.000000387 0.000016070 -0.000002136 34 1 0.000008594 -0.000000741 0.000004341 35 1 0.000008165 -0.000010838 0.000008151 36 1 0.000006390 0.000007901 -0.000001256 37 1 0.000005316 -0.000002589 0.000010895 38 1 -0.000010305 0.000014872 -0.000000817 39 8 -0.000104201 0.000143014 -0.000074666 40 1 -0.000009844 0.000009104 -0.000003946 41 1 0.000002684 0.000001028 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247142 RMS 0.000054890 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:05:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 300 Point Number: 165 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.816086 -0.255919 -1.163012 2 6 1.857823 -0.404983 0.662623 3 6 3.003150 -0.735635 1.388693 4 6 0.665009 -0.196738 1.353175 5 6 2.954819 -0.858987 2.768590 6 6 0.612303 -0.330003 2.735240 7 6 1.756859 -0.659107 3.444642 8 8 -1.351087 -0.233332 -2.153913 9 14 -2.638953 0.689101 -1.751546 10 1 -0.444859 0.054390 -1.958192 11 6 2.052046 -2.024048 -1.721090 12 6 3.559247 0.211218 -1.632346 13 6 -2.753402 1.067202 0.065397 14 6 -3.229213 0.119670 0.977051 15 6 -2.317697 2.298533 0.558033 16 6 -3.268309 0.395812 2.336046 17 6 -2.348708 2.579013 1.918373 18 6 -2.826206 1.626759 2.807519 19 1 -3.581310 -0.840519 0.616978 20 1 -1.951872 3.054698 -0.129203 21 1 -3.645167 -0.345798 3.029367 22 1 -2.006085 3.539136 2.282944 23 1 -2.857682 1.843730 3.868119 24 1 3.491819 0.885668 -2.487637 25 1 4.045104 0.763281 -0.827731 26 6 3.247873 -1.988983 -2.674450 27 6 4.289347 -1.076333 -2.030462 28 1 1.720114 -0.757090 4.522190 29 1 3.943826 -0.898822 0.876247 30 1 -0.235027 0.074753 0.811182 31 1 3.637206 -2.990562 -2.863411 32 1 2.941806 -1.569551 -3.637227 33 1 4.696936 -1.570390 -1.144817 34 1 2.268349 -2.649733 -0.853264 35 1 1.143918 -2.399042 -2.191460 36 1 3.852433 -1.112217 3.318737 37 1 -0.325590 -0.166710 3.250672 38 1 5.125472 -0.870367 -2.700581 39 8 -3.960629 -0.192436 -2.151375 40 1 -3.869105 -0.804792 -2.885101 41 1 -2.590570 1.974643 -2.481363 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.16072 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. Point Number166 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:05:57 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.812991 -0.258150 -1.161447 2 6 0 1.856617 -0.405929 0.664252 3 6 0 3.003137 -0.734980 1.389187 4 6 0 0.664465 -0.198187 1.356097 5 6 0 2.956651 -0.857329 2.769223 6 6 0 0.613626 -0.330467 2.738342 7 6 0 1.759333 -0.658017 3.446585 8 8 0 -1.353645 -0.234714 -2.156719 9 14 0 -2.639711 0.689768 -1.753369 10 1 0 -0.447105 0.050546 -1.958688 11 6 0 2.053217 -2.025851 -1.718984 12 6 0 3.554607 0.213416 -1.632249 13 6 0 -2.752295 1.067112 0.063847 14 6 0 -3.226874 0.119015 0.975565 15 6 0 -2.316145 2.298219 0.556624 16 6 0 -3.264296 0.394373 2.334757 17 6 0 -2.345554 2.577956 1.917159 18 6 0 -2.821795 1.625135 2.806361 19 1 0 -3.579239 -0.841049 0.615413 20 1 0 -1.951215 3.054778 -0.130650 21 1 0 -3.640161 -0.347686 3.028138 22 1 0 -2.002618 3.537922 2.281845 23 1 0 -2.851973 1.841505 3.867123 24 1 0 3.484809 0.887418 -2.487700 25 1 0 4.039586 0.766928 -0.828101 26 6 0 3.248193 -1.987979 -2.673316 27 6 0 4.287780 -1.072343 -2.030532 28 1 0 1.723990 -0.755220 4.524250 29 1 0 3.943321 -0.897659 0.875685 30 1 0 -0.236492 0.072201 0.815056 31 1 0 3.640012 -2.988592 -2.862240 32 1 0 2.940223 -1.569706 -3.635990 33 1 0 4.697483 -1.565024 -1.145099 34 1 0 2.271787 -2.650677 -0.851110 35 1 0 1.145739 -2.403402 -2.188571 36 1 0 3.855176 -1.109317 3.318451 37 1 0 -0.323760 -0.167627 3.254827 38 1 0 5.122773 -0.864397 -2.701449 39 8 0 -3.963185 -0.189110 -2.153164 40 1 0 -3.872893 -0.801634 -2.886903 41 1 0 -2.589629 1.975637 -2.482496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832190 0.000000 3 C 2.854741 1.395820 0.000000 4 C 2.767804 1.393926 2.399713 0.000000 5 C 4.137287 2.417589 1.386229 2.772275 0.000000 6 C 4.080694 2.419208 2.773736 1.389490 2.401729 7 C 4.625661 2.795422 2.405381 2.404229 1.390005 8 O 3.319442 4.277028 5.639615 4.051417 6.575043 9 Si 4.590804 5.221342 6.614174 4.623291 7.359797 10 H 2.416386 3.520699 4.871292 3.505033 5.896010 11 C 1.869044 2.888359 3.497060 3.837332 4.725002 12 C 1.864739 2.922444 3.214444 4.177624 4.569136 13 C 4.909125 4.875696 6.174873 3.865895 6.604135 14 C 5.487196 5.119997 6.301859 3.922747 6.512023 15 C 5.151364 4.973524 6.179661 3.969287 6.531114 16 C 6.199038 5.445623 6.438186 4.091951 6.360479 17 C 5.900408 5.303922 6.313699 4.133035 6.374996 18 C 6.385257 5.531852 6.442698 4.193063 6.289233 19 H 5.707289 5.453462 6.628548 4.355561 6.881644 20 H 5.119305 5.206529 6.420107 4.431025 6.913826 21 H 6.877319 5.983804 6.853434 4.620376 6.621533 22 H 6.389468 5.750153 6.641694 4.682825 6.644555 23 H 7.173351 6.122104 6.860084 4.778172 6.498400 24 H 2.422033 3.776051 4.230181 4.889545 5.564021 25 H 2.473788 2.892761 2.871641 4.134442 4.092884 26 C 2.708848 3.946990 4.258402 5.110300 5.566381 27 C 2.746416 3.690058 3.668597 5.036052 4.985557 28 H 5.708078 3.878037 3.386037 3.386749 2.147091 29 H 3.016154 2.154260 1.083557 3.386879 2.135563 30 H 2.866370 2.152313 3.387677 1.085154 3.857324 31 H 3.699462 4.720890 4.853763 5.868101 6.059921 32 H 3.018972 4.584830 5.094422 5.655181 6.444727 33 H 3.166778 3.561991 3.159492 4.938569 4.342033 34 H 2.455807 2.739997 3.037055 3.670144 4.097798 35 H 2.470286 3.554412 4.362787 4.202294 5.499952 36 H 4.996448 3.396139 2.141999 3.855078 1.082819 37 H 4.906870 3.394393 3.856260 2.140723 3.387122 38 H 3.700513 4.712315 4.609003 6.064983 5.883909 39 O 5.861099 6.469539 7.834274 5.807766 8.518247 40 H 5.966729 6.752375 8.097479 6.241379 8.867780 41 H 5.110581 5.944997 7.322322 5.481737 8.146623 6 7 8 9 10 6 C 0.000000 7 C 1.386197 0.000000 8 O 5.276451 6.423926 0.000000 9 Si 5.639197 6.943172 1.634419 0.000000 10 H 4.830363 5.881106 0.970775 2.293094 0.000000 11 C 4.981416 5.351677 3.873821 5.422116 3.258910 12 C 5.295964 5.456827 4.956493 6.213788 4.018307 13 C 4.520572 5.896929 2.929486 1.859392 3.230783 14 C 4.249572 5.618895 3.666785 2.849140 4.042480 15 C 4.500382 5.805233 3.834630 2.833351 3.856441 16 C 3.965671 5.251717 4.921350 4.146098 5.146692 17 C 4.229659 5.446170 5.048908 4.138182 5.001409 18 C 3.953622 5.158431 5.499697 4.658240 5.551952 19 H 4.727329 6.045609 3.606331 2.972749 4.151048 20 H 5.125369 6.352135 3.909323 2.949663 3.824850 21 H 4.263682 5.424568 5.667773 4.993998 5.934865 22 H 4.692287 5.754546 5.861297 4.980042 5.706446 23 H 4.242875 5.261996 6.545407 5.741209 6.552175 24 H 6.085922 6.370351 4.977887 6.171552 4.054646 25 H 5.065668 5.050046 5.644063 6.743521 4.682075 26 C 6.242942 6.437289 4.951537 6.533303 4.280363 27 C 6.065636 6.046778 5.704666 7.153460 4.866743 28 H 2.145411 1.082617 7.374151 7.780640 6.884141 29 H 3.857209 3.381828 6.139447 7.264170 5.311178 30 H 2.140997 3.382525 3.189620 3.571227 2.781813 31 H 6.898635 6.983539 5.746148 7.361716 5.172746 32 H 6.897889 7.237993 4.733682 6.307547 4.112487 33 H 5.769154 5.526206 6.277678 7.699903 5.453328 34 H 4.584434 4.764818 4.548103 6.007949 3.989450 35 H 5.371655 5.931092 3.309250 4.907824 2.934597 36 H 3.383900 2.147708 7.607511 8.434668 6.906743 37 H 1.082574 2.148611 5.509082 5.583975 5.219535 38 H 7.085818 7.010966 6.529718 7.973107 5.693185 39 O 6.700299 8.020241 2.609941 1.638245 3.529599 40 H 7.210702 8.476772 2.683501 2.242748 3.650180 41 H 6.544930 7.810481 2.553320 1.479051 2.927586 11 12 13 14 15 11 C 0.000000 12 C 2.697409 0.000000 13 C 5.986473 6.586543 0.000000 14 C 6.303999 7.266230 1.398335 0.000000 15 C 6.554945 6.603279 1.395951 2.398722 0.000000 16 C 7.110994 7.890964 2.423170 1.387308 2.772251 17 C 7.332514 7.280195 2.425459 2.776637 1.389306 18 C 7.587766 7.896373 2.799572 2.405058 2.402091 19 H 6.211097 7.553518 2.151544 1.084248 3.384356 20 H 6.661162 6.375125 2.151830 3.386697 1.085311 21 H 7.600392 8.590618 3.402496 2.145151 3.855154 22 H 7.963165 7.566718 3.403885 3.859287 2.147452 23 H 8.379852 8.598723 3.882593 3.386537 3.384539 24 H 3.335794 1.091305 6.741228 7.591530 6.701442 25 H 3.541038 1.090061 6.856773 7.514948 6.682636 26 C 1.529755 2.454353 7.268528 7.725299 7.730838 27 C 2.449391 1.532759 7.650252 8.180830 7.852763 28 H 6.379723 6.495528 6.576717 6.153739 6.433368 29 H 3.402591 2.770437 7.025004 7.242604 7.035364 30 H 4.008235 4.514607 2.807745 2.995053 3.057270 31 H 2.179868 3.431185 8.116177 8.458138 8.666880 32 H 2.160963 2.751722 7.283294 7.883610 7.756820 33 H 2.744786 2.169408 7.993053 8.374285 8.186055 34 H 1.091506 3.234012 6.316685 6.422088 6.893650 35 H 1.089299 3.599983 5.684411 5.957692 6.451819 36 H 5.427969 5.133166 7.680363 7.559984 7.571274 37 H 5.817371 6.250634 4.195798 3.702064 4.162967 38 H 3.425841 2.182662 8.567047 9.176281 8.715198 39 O 6.305491 7.546560 2.821256 3.228937 4.030198 40 H 6.162915 7.600805 3.668089 4.022883 4.887784 41 H 6.176640 6.448254 2.708457 3.976343 3.068404 16 17 18 19 20 16 C 0.000000 17 C 2.405516 0.000000 18 C 1.390321 1.387571 0.000000 19 H 2.140468 3.860844 3.384678 0.000000 20 H 3.857481 2.139248 3.380506 4.287719 0.000000 21 H 1.082915 3.386688 2.147308 2.463405 4.940368 22 H 3.387703 1.082653 2.145908 4.943493 2.460936 23 H 2.147638 2.145036 1.083025 4.277691 4.273826 24 H 8.309608 7.500255 8.267077 7.906812 6.309001 25 H 7.968008 7.182359 7.811810 7.919332 6.450612 26 C 8.553882 8.556297 8.940146 7.664529 7.676483 27 C 8.845386 8.538739 9.012102 8.303283 7.718014 28 H 5.567624 5.870960 5.411228 6.588673 7.049206 29 H 7.466457 7.260477 7.473874 7.527274 7.167986 30 H 3.403069 3.455659 3.613958 3.471000 3.567969 31 H 9.280232 9.468692 9.755741 8.295999 8.674430 32 H 8.831957 8.716651 9.214757 7.817208 7.589429 33 H 8.907219 8.726172 9.073627 8.492801 8.159465 34 H 7.076036 7.504782 7.589746 6.297614 7.134776 35 H 6.909156 7.338942 7.544520 5.712152 6.604384 36 H 7.342725 7.349058 7.233354 7.915107 7.934114 37 H 3.131952 3.662682 3.107298 4.244779 4.949137 38 H 9.863609 9.431715 9.982480 9.312740 8.485885 39 O 4.579337 5.180821 5.402883 2.870097 4.319883 40 H 5.391340 6.069052 6.277521 3.514825 5.114850 41 H 5.114830 4.447395 5.305540 4.302335 2.665201 21 22 23 24 25 21 H 0.000000 22 H 4.282108 0.000000 23 H 2.473397 2.472315 0.000000 24 H 9.094786 7.738577 9.024902 0.000000 25 H 8.665533 7.338828 8.407938 1.754013 0.000000 26 C 9.091015 9.091766 9.729045 2.891081 3.408905 27 C 9.432260 8.911804 9.708188 2.166664 2.211416 28 H 5.583775 6.111223 5.302285 7.413918 6.027154 29 H 7.902197 7.550222 7.913769 3.835244 2.383906 30 H 4.081544 4.157150 4.391616 5.041910 4.633298 31 H 9.729947 10.044714 10.524260 3.897156 4.289676 32 H 9.444860 9.248801 10.073857 2.766334 3.814800 33 H 9.402879 9.092599 9.680966 3.047561 2.443628 34 H 7.436630 8.147681 8.288205 4.082642 3.847814 35 H 7.371896 8.074410 8.406686 4.048484 4.502913 36 H 7.539525 7.548850 7.348077 6.151057 4.555019 37 H 3.329013 4.182864 3.286850 6.971006 6.048345 38 H 10.482565 9.746016 10.680104 2.407794 2.709972 39 O 5.193783 6.115873 6.449965 7.532824 8.167872 40 H 5.936997 7.003259 7.324297 7.559632 8.325045 41 H 6.071946 5.048194 6.356452 6.171146 6.938623 26 27 28 29 30 26 C 0.000000 27 C 1.527188 0.000000 28 H 7.459748 7.045477 0.000000 29 H 3.777222 2.931768 4.272908 0.000000 30 H 5.343791 5.465930 4.276240 4.291286 0.000000 31 H 1.091074 2.187088 7.951059 4.293726 6.157779 32 H 1.093865 2.154247 8.290484 4.670446 5.709570 33 H 2.148204 1.092969 6.452826 2.257810 5.555792 34 H 2.170938 2.818937 5.726023 2.974714 4.059758 35 H 2.197241 3.416009 6.936342 4.414000 4.130490 36 H 6.086193 5.366575 2.474125 2.453502 4.940113 37 H 7.156493 7.072470 2.479915 4.939761 2.453082 38 H 2.185699 1.091139 7.985886 3.766710 6.478020 39 O 7.450534 8.299010 8.789328 8.496399 4.771463 40 H 7.222389 8.209948 9.287219 8.675223 5.262272 41 H 7.058812 7.536128 8.669450 7.887500 4.475955 31 32 33 34 35 31 H 0.000000 32 H 1.761145 0.000000 33 H 2.468474 3.048364 0.000000 34 H 2.455783 3.061186 2.673776 0.000000 35 H 2.649090 2.451580 3.795603 1.765766 0.000000 36 H 6.463661 7.029463 4.565132 4.718914 6.272400 37 H 7.815871 7.752597 6.820920 5.455375 6.065368 38 H 2.595504 2.476763 1.758970 3.839619 4.295158 39 O 8.133172 7.194571 8.827032 6.828581 5.568253 40 H 7.824777 6.897073 8.778838 6.732050 5.314131 41 H 7.974723 6.669278 8.211390 6.906343 5.763276 36 37 38 39 40 36 H 0.000000 37 H 4.284196 0.000000 38 H 6.156784 8.101076 0.000000 39 O 9.587081 6.518607 9.127500 0.000000 40 H 9.915853 7.121738 8.997796 0.960058 0.000000 41 H 9.203447 6.530285 8.221610 2.584810 3.086024 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3624687 0.1930531 0.1396492 Leave Link 202 at Fri Mar 2 15:05:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.2014472106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027510099 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.1986962006 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3511 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 392.916 Ang**2 GePol: Cavity volume = 494.448 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147715018 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.1839246988 Hartrees. Leave Link 301 at Fri Mar 2 15:05:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40825 LenP2D= 87984. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 15:06:01 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:06:02 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000074 0.000067 0.000025 Rot= 1.000000 0.000033 -0.000035 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18718363971 Leave Link 401 at Fri Mar 2 15:06:10 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 2170 1550. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-14 for 1374 1167. E= -1403.72437532685 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72437532685 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.66D-04 OVMax= 8.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72439494743 Delta-E= -0.000019620577 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72439494743 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-01 0.109D+01 Coeff: -0.942D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.26D-04 DE=-1.96D-05 OVMax= 1.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.08D+00 E= -1403.72439578556 Delta-E= -0.000000838130 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72439578556 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.459D+00 0.596D+00 Coeff: -0.554D-01 0.459D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=5.15D-05 DE=-8.38D-07 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 1.08D+00 7.71D-01 E= -1403.72439593920 Delta-E= -0.000000153635 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72439593920 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.883D-01 0.208D+00 0.878D+00 Coeff: 0.209D-02-0.883D-01 0.208D+00 0.878D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.42D-05 DE=-1.54D-07 OVMax= 3.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.09D+00 9.10D-01 1.01D+00 E= -1403.72439596105 Delta-E= -0.000000021856 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72439596105 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.561D-01 0.717D-01 0.384D+00 0.597D+00 Coeff: 0.287D-02-0.561D-01 0.717D-01 0.384D+00 0.597D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=2.78D-06 DE=-2.19D-08 OVMax= 9.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 1.09D+00 9.22D-01 1.05D+00 9.05D-01 E= -1403.72439596241 Delta-E= -0.000000001360 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72439596241 IErMin= 6 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-03-0.925D-02-0.267D-02 0.163D-01 0.232D+00 0.763D+00 Coeff: 0.873D-03-0.925D-02-0.267D-02 0.163D-01 0.232D+00 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=1.79D-06 DE=-1.36D-09 OVMax= 4.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.09D+00 9.28D-01 1.06D+00 9.89D-01 CP: 1.01D+00 E= -1403.72439596280 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72439596280 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.406D-02-0.976D-02-0.441D-01 0.321D-02 0.286D+00 Coeff-Com: 0.760D+00 Coeff: -0.587D-04 0.406D-02-0.976D-02-0.441D-01 0.321D-02 0.286D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=7.73D-07 DE=-3.86D-10 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 1.09D+00 9.28D-01 1.06D+00 1.03D+00 CP: 1.10D+00 8.65D-01 E= -1403.72439596269 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72439596280 IErMin= 8 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04 0.276D-02-0.471D-02-0.237D-01-0.169D-01 0.831D-01 Coeff-Com: 0.369D+00 0.590D+00 Coeff: -0.958D-04 0.276D-02-0.471D-02-0.237D-01-0.169D-01 0.831D-01 Coeff: 0.369D+00 0.590D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=1.43D-07 DE= 1.11D-10 OVMax= 3.59D-07 Error on total polarization charges = 0.00959 SCF Done: E(RM062X) = -1403.72439596 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790842581D+03 PE=-6.847336037573D+03 EE= 2.271636874331D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 15:19:17 2018, MaxMem= 3087007744 cpu: 9366.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46450596D+02 Leave Link 801 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:19:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40825 LenP2D= 87984. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 15:19:38 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:19:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:23:28 2018, MaxMem= 3087007744 cpu: 2745.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45512477D+00-3.35310152D-01 3.52869868D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247552 -0.000181236 0.000125908 2 6 -0.000037973 -0.000029487 0.000052513 3 6 -0.000001073 0.000020634 0.000015600 4 6 -0.000017300 -0.000044776 0.000092152 5 6 0.000056687 0.000051624 0.000019762 6 6 0.000041796 -0.000014547 0.000097296 7 6 0.000077399 0.000033816 0.000060306 8 8 -0.000093038 -0.000048744 -0.000114986 9 14 -0.000057126 0.000046296 -0.000135652 10 1 -0.000021492 -0.000015367 -0.000003920 11 6 0.000037078 -0.000055101 0.000065767 12 6 -0.000146087 0.000067292 0.000002851 13 6 0.000034676 -0.000003391 -0.000047974 14 6 0.000073462 -0.000020174 -0.000045166 15 6 0.000049039 -0.000009645 -0.000042561 16 6 0.000126457 -0.000045876 -0.000042071 17 6 0.000099862 -0.000034376 -0.000039559 18 6 0.000140003 -0.000051584 -0.000036700 19 1 0.000005462 -0.000001334 -0.000003722 20 1 0.000001645 0.000000074 -0.000003387 21 1 0.000013291 -0.000004879 -0.000003788 22 1 0.000009104 -0.000003439 -0.000003211 23 1 0.000015197 -0.000006207 -0.000004298 24 1 -0.000018516 0.000002148 0.000001236 25 1 -0.000015061 0.000008627 -0.000001204 26 6 0.000009573 0.000030754 0.000035732 27 6 -0.000051046 0.000125753 -0.000002443 28 1 0.000010108 0.000004897 0.000004836 29 1 -0.000002163 0.000003036 -0.000001180 30 1 -0.000002700 -0.000007321 0.000011148 31 1 0.000006066 0.000009199 0.000003510 32 1 -0.000003502 -0.000001443 0.000004236 33 1 0.000000277 0.000015983 -0.000002082 34 1 0.000008455 -0.000000607 0.000004322 35 1 0.000008130 -0.000010627 0.000008242 36 1 0.000006412 0.000007745 -0.000001208 37 1 0.000005245 -0.000002570 0.000010944 38 1 -0.000010339 0.000014803 -0.000000825 39 8 -0.000103170 0.000140060 -0.000074088 40 1 -0.000009705 0.000008861 -0.000003946 41 1 0.000002419 0.000001131 -0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247552 RMS 0.000054842 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:23:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 300 Point Number: 166 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.812991 -0.258150 -1.161447 2 6 1.856617 -0.405929 0.664252 3 6 3.003137 -0.734980 1.389187 4 6 0.664465 -0.198187 1.356097 5 6 2.956651 -0.857329 2.769223 6 6 0.613626 -0.330467 2.738342 7 6 1.759333 -0.658017 3.446585 8 8 -1.353645 -0.234714 -2.156719 9 14 -2.639711 0.689768 -1.753369 10 1 -0.447105 0.050546 -1.958688 11 6 2.053217 -2.025851 -1.718984 12 6 3.554607 0.213416 -1.632249 13 6 -2.752295 1.067112 0.063847 14 6 -3.226874 0.119015 0.975565 15 6 -2.316145 2.298219 0.556624 16 6 -3.264296 0.394373 2.334757 17 6 -2.345554 2.577956 1.917159 18 6 -2.821795 1.625135 2.806361 19 1 -3.579239 -0.841049 0.615413 20 1 -1.951215 3.054778 -0.130650 21 1 -3.640161 -0.347686 3.028138 22 1 -2.002618 3.537922 2.281845 23 1 -2.851973 1.841505 3.867123 24 1 3.484809 0.887418 -2.487700 25 1 4.039586 0.766928 -0.828101 26 6 3.248193 -1.987979 -2.673316 27 6 4.287780 -1.072343 -2.030532 28 1 1.723990 -0.755220 4.524250 29 1 3.943321 -0.897659 0.875685 30 1 -0.236492 0.072201 0.815056 31 1 3.640012 -2.988592 -2.862240 32 1 2.940223 -1.569706 -3.635990 33 1 4.697483 -1.565024 -1.145099 34 1 2.271787 -2.650677 -0.851110 35 1 1.145739 -2.403402 -2.188571 36 1 3.855176 -1.109317 3.318451 37 1 -0.323760 -0.167627 3.254827 38 1 5.122773 -0.864397 -2.701449 39 8 -3.963185 -0.189110 -2.153164 40 1 -3.872893 -0.801634 -2.886903 41 1 -2.589629 1.975637 -2.482496 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.27717 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. Point Number167 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:23:28 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.809893 -0.260347 -1.159869 2 6 0 1.855399 -0.406860 0.665893 3 6 0 3.003104 -0.734333 1.389686 4 6 0 0.663914 -0.199614 1.359034 5 6 0 2.958461 -0.855698 2.769856 6 6 0 0.614939 -0.330926 2.741452 7 6 0 1.761790 -0.656947 3.448530 8 8 0 -1.356175 -0.236017 -2.159558 9 14 0 -2.640486 0.690435 -1.755201 10 1 0 -0.449346 0.046793 -1.959188 11 6 0 2.054350 -2.027612 -1.716877 12 6 0 3.549963 0.215606 -1.632132 13 6 0 -2.751186 1.067010 0.062288 14 6 0 -3.224531 0.118349 0.974070 15 6 0 -2.314567 2.297885 0.555204 16 6 0 -3.260247 0.392915 2.333458 17 6 0 -2.342344 2.576870 1.915934 18 6 0 -2.817320 1.623482 2.805193 19 1 0 -3.577183 -0.841583 0.613837 20 1 0 -1.950537 3.054838 -0.132108 21 1 0 -3.635117 -0.349592 3.026901 22 1 0 -1.999073 3.536672 2.280736 23 1 0 -2.846172 1.839242 3.866118 24 1 0 3.477808 0.889161 -2.487738 25 1 0 4.034074 0.770550 -0.828449 26 6 0 3.248469 -1.986960 -2.672178 27 6 0 4.286179 -1.068366 -2.030595 28 1 0 1.727845 -0.753383 4.526308 29 1 0 3.942793 -0.896515 0.875126 30 1 0 -0.237959 0.069684 0.818952 31 1 0 3.642755 -2.986608 -2.861066 32 1 0 2.938612 -1.569846 -3.634750 33 1 0 4.697981 -1.559677 -1.145379 34 1 0 2.275174 -2.651578 -0.848957 35 1 0 1.147524 -2.407705 -2.185682 36 1 0 3.857892 -1.106465 3.318158 37 1 0 -0.321936 -0.168537 3.258992 38 1 0 5.120036 -0.858455 -2.702310 39 8 0 -3.965711 -0.185852 -2.154938 40 1 0 -3.876632 -0.798547 -2.888682 41 1 0 -2.588790 1.976630 -2.483641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832197 0.000000 3 C 2.854583 1.395830 0.000000 4 C 2.768001 1.393926 2.399723 0.000000 5 C 4.137196 2.417615 1.386215 2.772329 0.000000 6 C 4.080834 2.419185 2.773688 1.389505 2.401726 7 C 4.625684 2.795420 2.405346 2.404263 1.390007 8 O 3.320234 4.280954 5.643470 4.057410 6.580213 9 Si 4.589584 5.222904 6.615919 4.627062 7.363075 10 H 2.416073 3.522599 4.872836 3.508656 5.898432 11 C 1.869022 2.888600 3.496203 3.838765 4.724571 12 C 1.864781 2.922316 3.214471 4.177171 4.568924 13 C 4.904996 4.874141 6.174032 3.866367 6.605134 14 C 5.481107 5.116298 6.299463 3.920370 6.511758 15 C 5.147543 4.971570 6.178052 3.969256 6.531048 16 C 6.191640 5.439691 6.433580 4.086519 6.357814 17 C 5.895035 5.299650 6.309898 4.129962 6.372616 18 C 6.378215 5.525685 6.437413 4.187367 6.285476 19 H 5.701268 5.450196 6.626735 4.353659 6.882096 20 H 5.117381 5.206276 6.419676 4.432868 6.914618 21 H 6.869144 5.976906 6.847954 4.613669 6.617966 22 H 6.384618 5.745965 6.637562 4.679837 6.641483 23 H 7.165735 6.114833 6.853469 4.771070 6.492938 24 H 2.422094 3.775879 4.230306 4.888872 5.563861 25 H 2.473776 2.892400 2.871880 4.133313 4.092607 26 C 2.708832 3.947161 4.257700 5.111281 5.565931 27 C 2.746461 3.690167 3.668267 5.036379 4.985218 28 H 5.708102 3.878035 3.386008 3.386774 2.147093 29 H 3.015822 2.154241 1.083554 3.386869 2.135551 30 H 2.866767 2.152363 3.387723 1.085166 3.857389 31 H 3.699453 4.721142 4.852915 5.869418 6.059399 32 H 3.018911 4.584912 5.093839 5.655940 6.444329 33 H 3.166942 3.562298 3.159170 4.939185 4.341726 34 H 2.455837 2.740391 3.035989 3.671990 4.097301 35 H 2.470257 3.554708 4.361949 4.204111 5.499598 36 H 4.996293 3.396165 2.141997 3.855131 1.082818 37 H 4.907083 3.394370 3.856206 2.140727 3.387100 38 H 3.700527 4.712386 4.608821 6.065113 5.883623 39 O 5.861170 6.472345 7.837702 5.812196 8.523288 40 H 5.967832 6.756078 8.101809 6.246469 8.873602 41 H 5.109291 5.945705 7.322654 5.484731 8.148209 6 7 8 9 10 6 C 0.000000 7 C 1.386188 0.000000 8 O 5.283389 6.430360 0.000000 9 Si 5.644542 6.947970 1.634403 0.000000 10 H 4.834397 5.884538 0.970807 2.292810 0.000000 11 C 4.982705 5.352172 3.877816 5.425010 3.260424 12 C 5.295405 5.456376 4.955031 6.209852 4.016210 13 C 4.523598 5.899628 2.929256 1.859390 3.228882 14 C 4.250531 5.620270 3.665508 2.849089 4.038660 15 C 4.502481 5.806811 3.835246 2.833389 3.855987 16 C 3.963265 5.250376 4.920187 4.146053 5.142740 17 C 4.228744 5.445212 5.049207 4.138207 5.000130 18 C 3.950211 5.155820 5.499221 4.658223 5.549106 19 H 4.728784 6.047661 3.604346 2.972680 4.146448 20 H 5.128588 6.354502 3.910697 2.949722 3.826243 21 H 4.259672 5.422070 5.666201 4.993941 5.930206 22 H 4.690803 5.752762 5.861972 4.980087 5.705950 23 H 4.237191 5.257248 6.544888 5.741193 6.549186 24 H 6.085151 6.369807 4.974044 6.165194 4.051109 25 H 5.064379 5.049116 5.642677 6.739068 4.680113 26 C 6.243823 6.437563 4.952911 6.533688 4.279994 27 C 6.065827 6.046703 5.704874 7.151776 4.865581 28 H 2.145400 1.082617 7.381033 7.786160 6.887824 29 H 3.857159 3.381800 6.142038 7.264750 5.311691 30 H 2.141011 3.382553 3.196151 3.575435 2.786265 31 H 6.899893 6.984007 5.748666 7.363606 5.173026 32 H 6.898575 7.238173 4.732915 6.306180 4.110874 33 H 5.769621 5.526314 6.279605 7.699869 5.453257 34 H 4.586158 4.765555 4.554042 6.012823 3.992096 35 H 5.373389 5.931848 3.314426 4.912515 2.936981 36 H 3.383902 2.147721 7.612460 8.437816 6.908885 37 H 1.082567 2.148577 5.516783 5.590675 5.224176 38 H 7.085812 7.010795 6.528653 7.970055 5.691197 39 O 6.706567 8.026522 2.610022 1.638258 3.529484 40 H 7.217429 8.483637 2.683424 2.242745 3.650321 41 H 6.549068 7.813701 2.553464 1.479052 2.928573 11 12 13 14 15 11 C 0.000000 12 C 2.697419 0.000000 13 C 5.986259 6.580306 0.000000 14 C 6.301819 7.259168 1.398341 0.000000 15 C 6.554366 6.596442 1.395943 2.398721 0.000000 16 C 7.106976 7.882659 2.423172 1.387299 2.772257 17 C 7.330040 7.272113 2.425454 2.776632 1.389312 18 C 7.583717 7.887602 2.799565 2.405049 2.402089 19 H 6.209111 7.547068 2.151559 1.084251 3.384361 20 H 6.661976 6.369209 2.151810 3.386688 1.085308 21 H 7.595341 8.582040 3.402503 2.145149 3.855162 22 H 7.960679 7.558560 3.403882 3.859282 2.147461 23 H 8.374814 8.589383 3.882587 3.386528 3.384539 24 H 3.335869 1.091303 6.733099 7.582849 6.692952 25 H 3.540949 1.090061 6.849895 7.507449 6.674765 26 C 1.529763 2.454361 7.266354 7.721864 7.728083 27 C 2.449415 1.532765 7.646208 8.176005 7.847793 28 H 6.380253 6.495032 6.580503 6.156650 6.435915 29 H 3.400600 2.770826 7.023211 7.239494 7.032858 30 H 4.010456 4.514140 2.807759 2.990993 3.057245 31 H 2.179879 3.431190 8.115436 8.456278 8.665244 32 H 2.160950 2.751738 7.279760 7.878803 7.753125 33 H 2.744879 2.169448 7.990497 8.371023 8.182213 34 H 1.091504 3.234068 6.318430 6.422046 6.894532 35 H 1.089303 3.599985 5.685680 5.956496 6.452992 36 H 5.427049 5.133037 7.681445 7.560134 7.571179 37 H 5.819121 6.249982 4.200804 3.705163 4.167048 38 H 3.425849 2.182663 8.561925 9.170698 8.709030 39 O 6.310714 7.544525 2.821494 3.229950 4.029901 40 H 6.169300 7.600114 3.668128 4.023281 4.887566 41 H 6.179048 6.442869 2.708420 3.976573 3.068059 16 17 18 19 20 16 C 0.000000 17 C 2.405521 0.000000 18 C 1.390328 1.387564 0.000000 19 H 2.140451 3.860842 3.384668 0.000000 20 H 3.857485 2.139262 3.380508 4.287716 0.000000 21 H 1.082916 3.386693 2.147317 2.463389 4.940374 22 H 3.387706 1.082653 2.145899 4.943491 2.460962 23 H 2.147642 2.145031 1.083026 4.277678 4.273833 24 H 8.300094 7.490984 8.257298 7.898616 6.301276 25 H 7.959107 7.173084 7.802080 7.912673 6.443480 26 C 8.548894 8.551988 8.934801 7.661548 7.674722 27 C 8.839052 8.532300 9.005031 8.299211 7.713734 28 H 5.568092 5.871207 5.410198 6.592309 7.052226 29 H 7.461444 7.256075 7.468244 7.524715 7.166523 30 H 3.395943 3.452215 3.607291 3.467405 3.570517 31 H 9.276621 9.465380 9.751512 8.294793 8.673592 32 H 8.825972 8.711706 9.208743 7.812582 7.586829 33 H 8.902153 8.720598 9.067484 8.490515 8.156180 34 H 7.073725 7.503516 7.586992 6.298089 7.136784 35 H 6.906123 7.338148 7.541836 5.710770 6.607157 36 H 7.340686 7.346843 7.230089 7.916050 7.934647 37 H 3.131375 3.663757 3.105512 4.248114 4.953994 38 H 9.856674 9.424263 9.974679 9.307993 8.480142 39 O 4.580213 5.180728 5.403276 2.871769 4.319125 40 H 5.391685 6.068922 6.277626 3.515560 5.114403 41 H 5.115022 4.447165 5.305535 4.302746 2.664509 21 22 23 24 25 21 H 0.000000 22 H 4.282109 0.000000 23 H 2.473401 2.472303 0.000000 24 H 9.085122 7.729416 9.014813 0.000000 25 H 8.656497 7.329211 8.397550 1.754063 0.000000 26 C 9.085386 9.087275 9.722848 2.891138 3.408866 27 C 9.425594 8.904962 9.700301 2.166646 2.211407 28 H 5.583246 6.110408 5.298980 7.413309 6.026151 29 H 7.896454 7.545506 7.906987 3.835844 2.385290 30 H 4.073268 4.154317 4.383986 5.041097 4.631999 31 H 9.725709 10.040993 10.519031 3.897200 4.289626 32 H 9.438248 9.243929 10.067205 2.766420 3.814814 33 H 9.397487 9.086340 9.673779 3.047549 2.443598 34 H 7.433233 8.146079 8.284176 4.082739 3.847741 35 H 7.367530 8.073759 8.403002 4.048553 4.502839 36 H 7.536768 7.545794 7.343155 6.151050 4.555061 37 H 3.326232 4.183103 3.282004 6.970056 6.046808 38 H 10.475471 9.738049 10.671564 2.407720 2.710041 39 O 5.194955 6.115558 6.450387 7.528106 8.165221 40 H 5.937509 7.003017 7.324418 7.556248 8.323815 41 H 6.072247 5.047849 6.356458 6.163296 6.932288 26 27 28 29 30 26 C 0.000000 27 C 1.527181 0.000000 28 H 7.460041 7.045372 0.000000 29 H 3.775516 2.930983 4.272892 0.000000 30 H 5.345367 5.466525 4.276250 4.291315 0.000000 31 H 1.091072 2.187082 7.951570 4.291578 6.159821 32 H 1.093865 2.154236 8.290684 4.669126 5.710877 33 H 2.148201 1.092966 6.452895 2.256665 5.556700 34 H 2.170980 2.819037 5.726796 2.972148 4.062391 35 H 2.197198 3.415997 6.937173 4.412003 4.133381 36 H 6.085293 5.366008 2.474145 2.453506 4.940177 37 H 7.157739 7.072775 2.479866 4.939705 2.453079 38 H 2.185679 1.091137 7.985669 3.766351 6.478336 39 O 7.453585 8.299878 8.796461 8.498869 4.775506 40 H 7.226774 8.212222 9.294853 8.678667 5.266908 41 H 7.058271 7.532759 8.673275 7.886562 4.479953 31 32 33 34 35 31 H 0.000000 32 H 1.761142 0.000000 33 H 2.468444 3.048352 0.000000 34 H 2.455831 3.061198 2.673969 0.000000 35 H 2.649047 2.451490 3.795673 1.765758 0.000000 36 H 6.462510 7.028707 4.564463 4.717756 6.271489 37 H 7.817635 7.753613 6.821534 5.457630 6.067756 38 H 2.595496 2.476718 1.758941 3.839719 4.295106 39 O 8.138280 7.195481 8.829845 6.836229 5.575190 40 H 7.831318 6.899207 8.783075 6.740839 5.322193 41 H 7.975484 6.667437 8.209351 6.910184 5.768121 36 37 38 39 40 36 H 0.000000 37 H 4.284176 0.000000 38 H 6.156342 8.101121 0.000000 39 O 9.592240 6.525951 9.127037 0.000000 40 H 9.921821 7.129283 8.998797 0.960058 0.000000 41 H 9.204676 6.535917 8.216540 2.584625 3.086131 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3621809 0.1932193 0.1396896 Leave Link 202 at Fri Mar 2 15:23:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.2712218231 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027514430 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.2684703801 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3510 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 392.992 Ang**2 GePol: Cavity volume = 494.502 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147708033 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.2536995767 Hartrees. Leave Link 301 at Fri Mar 2 15:23:29 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40823 LenP2D= 87988. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 15:23:31 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:23:32 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000073 0.000066 0.000026 Rot= 1.000000 0.000031 -0.000035 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18719191254 Leave Link 401 at Fri Mar 2 15:23:39 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 1573. Iteration 1 A*A^-1 deviation from orthogonality is 7.22D-15 for 3492 2944. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2177. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-14 for 1361 1245. E= -1403.72439435531 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72439435531 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.70D-04 OVMax= 8.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72441375575 Delta-E= -0.000019400443 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72441375575 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.23D-04 DE=-1.94D-05 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.07D+00 E= -1403.72441458589 Delta-E= -0.000000830140 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72441458589 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.459D+00 0.596D+00 Coeff: -0.553D-01 0.459D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=5.13D-05 DE=-8.30D-07 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.53D-07 CP: 1.00D+00 1.08D+00 7.72D-01 E= -1403.72441473729 Delta-E= -0.000000151394 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72441473729 IErMin= 4 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.888D-01 0.209D+00 0.878D+00 Coeff: 0.212D-02-0.888D-01 0.209D+00 0.878D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.42D-05 DE=-1.51D-07 OVMax= 3.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.09D+00 9.12D-01 1.01D+00 E= -1403.72441475887 Delta-E= -0.000000021579 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72441475887 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.561D-01 0.718D-01 0.383D+00 0.598D+00 Coeff: 0.287D-02-0.561D-01 0.718D-01 0.383D+00 0.598D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=2.75D-06 DE=-2.16D-08 OVMax= 9.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.09D+00 9.24D-01 1.05D+00 9.05D-01 E= -1403.72441476045 Delta-E= -0.000000001585 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72441476045 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-03-0.918D-02-0.276D-02 0.158D-01 0.233D+00 0.762D+00 Coeff: 0.869D-03-0.918D-02-0.276D-02 0.158D-01 0.233D+00 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.76D-06 DE=-1.58D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.09D+00 9.30D-01 1.05D+00 9.90D-01 CP: 1.01D+00 E= -1403.72441476057 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72441476057 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-04 0.406D-02-0.978D-02-0.439D-01 0.378D-02 0.286D+00 Coeff-Com: 0.760D+00 Coeff: -0.590D-04 0.406D-02-0.978D-02-0.439D-01 0.378D-02 0.286D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=7.59D-07 DE=-1.23D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 1.00D+00 1.09D+00 9.30D-01 1.06D+00 1.03D+00 CP: 1.10D+00 8.66D-01 E= -1403.72441476067 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72441476067 IErMin= 8 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.276D-02-0.472D-02-0.236D-01-0.167D-01 0.832D-01 Coeff-Com: 0.369D+00 0.590D+00 Coeff: -0.957D-04 0.276D-02-0.472D-02-0.236D-01-0.167D-01 0.832D-01 Coeff: 0.369D+00 0.590D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=1.40D-07 DE=-9.19D-11 OVMax= 3.59D-07 Error on total polarization charges = 0.00958 SCF Done: E(RM062X) = -1403.72441476 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790812894D+03 PE=-6.847474839944D+03 EE= 2.271705912713D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 15:36:46 2018, MaxMem= 3087007744 cpu: 9378.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:36:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.46748025D+02 Leave Link 801 at Fri Mar 2 15:36:47 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:36:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:36:47 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:36:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:36:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40823 LenP2D= 87988. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Fri Mar 2 15:37:08 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:37:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:40:57 2018, MaxMem= 3087007744 cpu: 2749.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45800188D+00-3.35416898D-01 3.55058110D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000248062 -0.000178651 0.000127094 2 6 -0.000038417 -0.000029018 0.000052833 3 6 -0.000001626 0.000020312 0.000015790 4 6 -0.000017544 -0.000044127 0.000092557 5 6 0.000056017 0.000050785 0.000019859 6 6 0.000041385 -0.000014391 0.000097617 7 6 0.000076916 0.000033218 0.000060455 8 8 -0.000091276 -0.000045070 -0.000116483 9 14 -0.000058341 0.000046677 -0.000136474 10 1 -0.000022082 -0.000015382 -0.000004079 11 6 0.000035854 -0.000053823 0.000065907 12 6 -0.000146249 0.000067084 0.000003443 13 6 0.000034806 -0.000003677 -0.000048340 14 6 0.000073571 -0.000020555 -0.000045425 15 6 0.000049877 -0.000010273 -0.000042871 16 6 0.000127650 -0.000046492 -0.000042453 17 6 0.000101834 -0.000035310 -0.000039982 18 6 0.000142020 -0.000052571 -0.000037009 19 1 0.000005423 -0.000001328 -0.000003726 20 1 0.000001718 0.000000042 -0.000003425 21 1 0.000013378 -0.000004950 -0.000003802 22 1 0.000009308 -0.000003551 -0.000003266 23 1 0.000015441 -0.000006335 -0.000004394 24 1 -0.000018515 0.000002226 0.000001238 25 1 -0.000014978 0.000008583 -0.000001095 26 6 0.000008247 0.000031207 0.000035888 27 6 -0.000052076 0.000125392 -0.000002209 28 1 0.000010061 0.000004797 0.000004908 29 1 -0.000002171 0.000002975 -0.000001164 30 1 -0.000002650 -0.000007198 0.000011123 31 1 0.000005936 0.000009123 0.000003535 32 1 -0.000003595 -0.000001373 0.000004204 33 1 0.000000173 0.000015920 -0.000002045 34 1 0.000008375 -0.000000546 0.000004362 35 1 0.000008075 -0.000010699 0.000008344 36 1 0.000006415 0.000007604 -0.000001161 37 1 0.000005156 -0.000002544 0.000010978 38 1 -0.000010404 0.000014751 -0.000000820 39 8 -0.000102229 0.000137273 -0.000073525 40 1 -0.000009578 0.000008649 -0.000003928 41 1 0.000002155 0.000001247 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248062 RMS 0.000054853 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:40:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 300 Point Number: 167 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.809893 -0.260347 -1.159869 2 6 1.855399 -0.406860 0.665893 3 6 3.003104 -0.734333 1.389686 4 6 0.663914 -0.199614 1.359034 5 6 2.958461 -0.855698 2.769856 6 6 0.614939 -0.330926 2.741452 7 6 1.761790 -0.656947 3.448530 8 8 -1.356175 -0.236017 -2.159558 9 14 -2.640486 0.690435 -1.755201 10 1 -0.449346 0.046793 -1.959188 11 6 2.054350 -2.027612 -1.716877 12 6 3.549963 0.215606 -1.632132 13 6 -2.751186 1.067010 0.062288 14 6 -3.224531 0.118349 0.974070 15 6 -2.314567 2.297885 0.555204 16 6 -3.260247 0.392915 2.333458 17 6 -2.342344 2.576870 1.915934 18 6 -2.817320 1.623482 2.805193 19 1 -3.577183 -0.841583 0.613837 20 1 -1.950537 3.054838 -0.132108 21 1 -3.635117 -0.349592 3.026901 22 1 -1.999073 3.536672 2.280736 23 1 -2.846172 1.839242 3.866118 24 1 3.477808 0.889161 -2.487738 25 1 4.034074 0.770550 -0.828449 26 6 3.248469 -1.986960 -2.672178 27 6 4.286179 -1.068366 -2.030595 28 1 1.727845 -0.753383 4.526308 29 1 3.942793 -0.896515 0.875126 30 1 -0.237959 0.069684 0.818952 31 1 3.642755 -2.986608 -2.861066 32 1 2.938612 -1.569846 -3.634750 33 1 4.697981 -1.559677 -1.145379 34 1 2.275174 -2.651578 -0.848957 35 1 1.147524 -2.407705 -2.185682 36 1 3.857892 -1.106465 3.318158 37 1 -0.321936 -0.168537 3.258992 38 1 5.120036 -0.858455 -2.702310 39 8 -3.965711 -0.185852 -2.154938 40 1 -3.876632 -0.798547 -2.888682 41 1 -2.588790 1.976630 -2.483641 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.39362 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. Point Number168 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:40:57 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.806794 -0.262514 -1.158279 2 6 0 1.854171 -0.407775 0.667544 3 6 0 3.003052 -0.733697 1.390191 4 6 0 0.663357 -0.201018 1.361981 5 6 0 2.960246 -0.854093 2.770491 6 6 0 0.616239 -0.331380 2.744569 7 6 0 1.764226 -0.655896 3.450476 8 8 0 -1.358679 -0.237233 -2.162435 9 14 0 -2.641278 0.691106 -1.757045 10 1 0 -0.451584 0.043134 -1.959699 11 6 0 2.055452 -2.029337 -1.714761 12 6 0 3.545318 0.217787 -1.631998 13 6 0 -2.750075 1.066898 0.060720 14 6 0 -3.222185 0.117673 0.972564 15 6 0 -2.312962 2.297532 0.553775 16 6 0 -3.256166 0.391438 2.332150 17 6 0 -2.339075 2.575754 1.914699 18 6 0 -2.812782 1.621798 2.804016 19 1 0 -3.575146 -0.842119 0.612251 20 1 0 -1.949835 3.054879 -0.133576 21 1 0 -3.630040 -0.351516 3.025654 22 1 0 -1.995449 3.535385 2.279617 23 1 0 -2.840284 1.836941 3.865102 24 1 0 3.470818 0.890895 -2.487751 25 1 0 4.028571 0.774143 -0.828776 26 6 0 3.248705 -1.985929 -2.671035 27 6 0 4.284545 -1.064403 -2.030653 28 1 0 1.731675 -0.751580 4.528364 29 1 0 3.942243 -0.895391 0.874574 30 1 0 -0.239425 0.067205 0.822863 31 1 0 3.645438 -2.984613 -2.859886 32 1 0 2.936971 -1.569975 -3.633503 33 1 0 4.698436 -1.554347 -1.145659 34 1 0 2.278528 -2.652434 -0.846796 35 1 0 1.149280 -2.411969 -2.182776 36 1 0 3.860576 -1.103660 3.317863 37 1 0 -0.320123 -0.169438 3.263165 38 1 0 5.117264 -0.852544 -2.703166 39 8 0 -3.968209 -0.182660 -2.156697 40 1 0 -3.880321 -0.795530 -2.890440 41 1 0 -2.588058 1.977628 -2.484797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832205 0.000000 3 C 2.854425 1.395840 0.000000 4 C 2.768201 1.393926 2.399732 0.000000 5 C 4.137106 2.417641 1.386202 2.772382 0.000000 6 C 4.080978 2.419162 2.773640 1.389519 2.401722 7 C 4.625709 2.795419 2.405310 2.404296 1.390009 8 O 3.321022 4.284889 5.647329 4.063429 6.585392 9 Si 4.588383 5.224484 6.617674 4.630855 7.366362 10 H 2.415774 3.524518 4.874396 3.512301 5.900872 11 C 1.869002 2.888833 3.495333 3.840185 4.724123 12 C 1.864823 2.922191 3.214499 4.176722 4.568714 13 C 4.900851 4.872574 6.173176 3.866834 6.606120 14 C 5.475003 5.112585 6.297048 3.917990 6.511476 15 C 5.143671 4.969570 6.176402 3.969184 6.530949 16 C 6.184199 5.433710 6.428921 4.081041 6.355098 17 C 5.889583 5.295296 6.306021 4.126810 6.370168 18 C 6.371098 5.519432 6.432044 4.181586 6.281641 19 H 5.695260 5.446944 6.624925 4.351783 6.882549 20 H 5.115405 5.205980 6.419211 4.434674 6.915386 21 H 6.860931 5.969960 6.842420 4.606921 6.614345 22 H 6.379672 5.741679 6.633337 4.676753 6.638328 23 H 7.158030 6.107458 6.846747 4.763863 6.487371 24 H 2.422153 3.775709 4.230430 4.888205 5.563702 25 H 2.473767 2.892044 2.872122 4.132193 4.092334 26 C 2.708819 3.947328 4.256992 5.112254 5.565470 27 C 2.746509 3.690277 3.667937 5.036705 4.984875 28 H 5.708129 3.878033 3.385979 3.386799 2.147094 29 H 3.015488 2.154222 1.083552 3.386858 2.135538 30 H 2.867167 2.152412 3.387767 1.085177 3.857453 31 H 3.699447 4.721387 4.852055 5.870721 6.058857 32 H 3.018856 4.584994 5.093253 5.656698 6.443925 33 H 3.167111 3.562608 3.158849 4.939800 4.341416 34 H 2.455865 2.740766 3.034896 3.673814 4.096771 35 H 2.470239 3.554995 4.361096 4.205916 5.499220 36 H 4.996138 3.396190 2.141995 3.855184 1.082818 37 H 4.907300 3.394349 3.856152 2.140731 3.387078 38 H 3.700543 4.712459 4.608642 6.065244 5.883336 39 O 5.861218 6.475116 7.841080 5.816600 8.528276 40 H 5.968900 6.759734 8.106075 6.251523 8.879354 41 H 5.108093 5.946495 7.323068 5.487796 8.149870 6 7 8 9 10 6 C 0.000000 7 C 1.386178 0.000000 8 O 5.290355 6.436815 0.000000 9 Si 5.649904 6.952780 1.634386 0.000000 10 H 4.838454 5.887992 0.970839 2.292531 0.000000 11 C 4.983976 5.352647 3.881795 5.427879 3.261956 12 C 5.294849 5.455928 4.953543 6.205936 4.014115 13 C 4.526620 5.902319 2.929020 1.859388 3.226956 14 C 4.251487 5.621632 3.664265 2.849043 4.034842 15 C 4.504550 5.808363 3.835817 2.833422 3.855462 16 C 3.960817 5.248990 4.919043 4.146011 5.138771 17 C 4.227765 5.444195 5.049465 4.138227 4.998774 18 C 3.946723 5.153135 5.498732 4.658205 5.546207 19 H 4.730257 6.049718 3.602430 2.972617 4.141888 20 H 5.131783 6.356849 3.911999 2.949774 3.827544 21 H 4.255620 5.419523 5.664664 4.993888 5.925544 22 H 4.689239 5.750905 5.862590 4.980126 5.705361 23 H 4.231402 5.252396 6.544354 5.741174 6.546139 24 H 6.084386 6.369267 4.970165 6.158861 4.047564 25 H 5.063101 5.048195 5.641276 6.734647 4.678156 26 C 6.244691 6.437822 4.954250 6.534049 4.279630 27 C 6.066015 6.046624 5.705046 7.150084 4.864421 28 H 2.145389 1.082616 7.387939 7.791690 6.891527 29 H 3.857109 3.381773 6.144621 7.265338 5.312216 30 H 2.141024 3.382580 3.202720 3.579675 2.790742 31 H 6.901131 6.984451 5.751149 7.365458 5.173314 32 H 6.899255 7.238345 4.732109 6.304796 4.109264 33 H 5.770083 5.526415 6.281502 7.699822 5.453193 34 H 4.587853 4.766258 4.559975 6.017666 3.994765 35 H 5.375101 5.932578 3.319601 4.917180 2.939399 36 H 3.383904 2.147734 7.617414 8.440970 6.911043 37 H 1.082561 2.148543 5.524521 5.597392 5.228840 38 H 7.085806 7.010623 6.527544 7.966992 5.689204 39 O 6.712800 8.032755 2.610107 1.638272 3.529369 40 H 7.224113 8.490443 2.683350 2.242744 3.650463 41 H 6.553267 7.816988 2.553605 1.479052 2.929593 11 12 13 14 15 11 C 0.000000 12 C 2.697428 0.000000 13 C 5.985991 6.574060 0.000000 14 C 6.299588 7.252094 1.398347 0.000000 15 C 6.553708 6.589567 1.395934 2.398720 0.000000 16 C 7.102882 7.874314 2.423173 1.387291 2.772264 17 C 7.327463 7.263963 2.425450 2.776628 1.389318 18 C 7.579567 7.878763 2.799556 2.405040 2.402086 19 H 6.207101 7.540627 2.151574 1.084255 3.384366 20 H 6.662711 6.363259 2.151792 3.386680 1.085305 21 H 7.590220 8.573424 3.402509 2.145148 3.855170 22 H 7.958077 7.550318 3.403880 3.859278 2.147470 23 H 8.369660 8.579959 3.882580 3.386518 3.384539 24 H 3.335945 1.091301 6.724968 7.574163 6.684432 25 H 3.540857 1.090060 6.843022 7.499949 6.666874 26 C 1.529770 2.454371 7.264131 7.718379 7.725256 27 C 2.449437 1.532773 7.642131 8.171145 7.842766 28 H 6.380761 6.494539 6.584283 6.159549 6.438442 29 H 3.398598 2.771212 7.021399 7.236361 7.030310 30 H 4.012665 4.513679 2.807776 2.986940 3.057175 31 H 2.179890 3.431195 8.114633 8.454354 8.663525 32 H 2.160940 2.751763 7.276186 7.873958 7.749368 33 H 2.744970 2.169486 7.987903 8.367721 8.178310 34 H 1.091502 3.234110 6.320115 6.421947 6.895327 35 H 1.089308 3.599996 5.686894 5.955247 6.454087 36 H 5.426109 5.132908 7.682513 7.560263 7.571054 37 H 5.820852 6.249336 4.205811 3.708267 4.171108 38 H 3.425854 2.182663 8.556771 9.165081 8.702809 39 O 6.315853 7.542463 2.821734 3.230948 4.029622 40 H 6.175589 7.599382 3.668165 4.023665 4.887357 41 H 6.181497 6.437594 2.708383 3.976795 3.067725 16 17 18 19 20 16 C 0.000000 17 C 2.405527 0.000000 18 C 1.390335 1.387557 0.000000 19 H 2.140436 3.860842 3.384659 0.000000 20 H 3.857490 2.139275 3.380509 4.287714 0.000000 21 H 1.082917 3.386698 2.147325 2.463375 4.940380 22 H 3.387709 1.082652 2.145889 4.943490 2.460989 23 H 2.147645 2.145024 1.083027 4.277666 4.273839 24 H 8.290551 7.481656 8.247463 7.890435 6.293525 25 H 7.950177 7.163755 7.792292 7.906034 6.436335 26 C 8.543833 8.547584 8.929361 7.658538 7.672891 27 C 8.832658 8.525778 8.997875 8.295125 7.709402 28 H 5.568519 5.871406 5.409103 6.595945 7.055235 29 H 7.456376 7.251598 7.462529 7.522153 7.165025 30 H 3.388776 3.448689 3.600540 3.463850 3.573020 31 H 9.272923 9.461963 9.747174 8.293542 8.672676 32 H 8.819927 8.706680 9.202648 7.807937 7.584171 33 H 8.897018 8.714935 9.061249 8.488208 8.152840 34 H 7.071329 7.502137 7.584123 6.298536 7.138708 35 H 6.903015 7.337255 7.539052 5.709361 6.609854 36 H 7.338594 7.344565 7.226747 7.916988 7.935160 37 H 3.130770 3.664780 3.103659 4.251472 4.958834 38 H 9.849681 9.416735 9.966797 9.303229 8.474351 39 O 4.581085 5.180655 5.403679 2.873405 4.318393 40 H 5.392023 6.068801 6.277733 3.516269 5.113974 41 H 5.115208 4.446944 5.305531 4.303141 2.663840 21 22 23 24 25 21 H 0.000000 22 H 4.282110 0.000000 23 H 2.473405 2.472291 0.000000 24 H 9.075429 7.720182 9.004652 0.000000 25 H 8.647431 7.319522 8.387086 1.754114 0.000000 26 C 9.079686 9.082677 9.716543 2.891200 3.408827 27 C 9.418870 8.898023 9.692312 2.166628 2.211398 28 H 5.582668 6.109533 5.295580 7.412706 6.025157 29 H 7.890654 7.540697 7.900099 3.836442 2.386671 30 H 4.064959 4.151389 4.376260 5.040291 4.630709 31 H 9.721387 10.037155 10.513679 3.897247 4.289574 32 H 9.431578 9.238965 10.060459 2.766517 3.814835 33 H 9.392027 9.079978 9.666482 3.047534 2.443563 34 H 7.429755 8.144350 8.280018 4.082826 3.847649 35 H 7.363091 8.072999 8.399208 4.048637 4.502770 36 H 7.533952 7.542661 7.338128 6.151042 4.555106 37 H 3.323420 4.183277 3.277057 6.969115 6.045284 38 H 10.468320 9.729991 10.662928 2.407647 2.710110 39 O 5.196117 6.115270 6.450819 7.523380 8.162557 40 H 5.938009 7.002789 7.324543 7.552843 8.322554 41 H 6.072538 5.047518 6.356464 6.155565 6.926079 26 27 28 29 30 26 C 0.000000 27 C 1.527175 0.000000 28 H 7.460318 7.045261 0.000000 29 H 3.773805 2.930201 4.272877 0.000000 30 H 5.346937 5.467120 4.276259 4.291342 0.000000 31 H 1.091069 2.187074 7.952054 4.289421 6.161850 32 H 1.093865 2.154225 8.290874 4.667804 5.712184 33 H 2.148198 1.092962 6.452956 2.255525 5.557606 34 H 2.171018 2.819125 5.727533 2.969556 4.065007 35 H 2.197155 3.415986 6.937974 4.409993 4.136263 36 H 6.084380 5.365437 2.474165 2.453510 4.940239 37 H 7.158972 7.073078 2.479817 4.939649 2.453077 38 H 2.185659 1.091136 7.985451 3.765996 6.478652 39 O 7.456552 8.300681 8.803544 8.501284 4.779543 40 H 7.231058 8.214412 9.302424 8.682039 5.271532 41 H 7.057781 7.529467 8.677160 7.885711 4.484017 31 32 33 34 35 31 H 0.000000 32 H 1.761139 0.000000 33 H 2.468408 3.048339 0.000000 34 H 2.455874 3.061209 2.674148 0.000000 35 H 2.649000 2.451409 3.795739 1.765748 0.000000 36 H 6.461335 7.027944 4.563788 4.716562 6.270552 37 H 7.819375 7.754624 6.822143 5.459856 6.070120 38 H 2.595487 2.476673 1.758912 3.839809 4.295056 39 O 8.143281 7.196326 8.832579 6.843781 5.582042 40 H 7.837734 6.901260 8.787215 6.749518 5.330155 41 H 7.976277 6.665655 8.207384 6.914057 5.772996 36 37 38 39 40 36 H 0.000000 37 H 4.284157 0.000000 38 H 6.155901 8.101166 0.000000 39 O 9.597339 6.533269 9.126510 0.000000 40 H 9.927712 7.136795 8.999714 0.960058 0.000000 41 H 9.205981 6.541597 8.211549 2.584436 3.086243 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3618936 0.1933879 0.1397313 Leave Link 202 at Fri Mar 2 15:40:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.3445707800 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027518869 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.3418188931 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3506 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.76% GePol: Cavity surface area = 393.069 Ang**2 GePol: Cavity volume = 494.557 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147699911 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.3270489021 Hartrees. Leave Link 301 at Fri Mar 2 15:40:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40825 LenP2D= 87993. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 15:41:01 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:41:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 0.000065 0.000026 Rot= 1.000000 0.000029 -0.000034 -0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18719948356 Leave Link 401 at Fri Mar 2 15:41:09 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2600 638. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 9.56D-14 for 1361 1246. E= -1403.72441339498 DIIS: error= 9.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72441339498 IErMin= 1 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.74D-04 OVMax= 8.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72443258979 Delta-E= -0.000019194813 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72443258979 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.19D-04 DE=-1.92D-05 OVMax= 1.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.07D+00 E= -1403.72443341302 Delta-E= -0.000000823232 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72443341302 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.458D+00 0.597D+00 Coeff: -0.551D-01 0.458D+00 0.597D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=5.12D-05 DE=-8.23D-07 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.08D+00 7.74D-01 E= -1403.72443356185 Delta-E= -0.000000148825 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72443356185 IErMin= 4 ErrMin= 6.63D-06 ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.894D-01 0.210D+00 0.877D+00 Coeff: 0.215D-02-0.894D-01 0.210D+00 0.877D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.42D-05 DE=-1.49D-07 OVMax= 3.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.09D+00 9.15D-01 1.01D+00 E= -1403.72443358346 Delta-E= -0.000000021607 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72443358346 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.562D-01 0.721D-01 0.382D+00 0.600D+00 Coeff: 0.287D-02-0.562D-01 0.721D-01 0.382D+00 0.600D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=2.72D-06 DE=-2.16D-08 OVMax= 9.75D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.09D+00 9.27D-01 1.04D+00 9.06D-01 E= -1403.72443358481 Delta-E= -0.000000001356 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72443358481 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-03-0.911D-02-0.287D-02 0.153D-01 0.234D+00 0.761D+00 Coeff: 0.864D-03-0.911D-02-0.287D-02 0.153D-01 0.234D+00 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=1.74D-06 DE=-1.36D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.09D+00 9.33D-01 1.05D+00 9.91D-01 CP: 1.01D+00 E= -1403.72443358495 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72443358495 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-04 0.407D-02-0.983D-02-0.437D-01 0.440D-02 0.286D+00 Coeff-Com: 0.760D+00 Coeff: -0.594D-04 0.407D-02-0.983D-02-0.437D-01 0.440D-02 0.286D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=7.46D-07 DE=-1.42D-10 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 1.00D+00 1.09D+00 9.33D-01 1.06D+00 1.03D+00 CP: 1.10D+00 8.66D-01 E= -1403.72443358506 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72443358506 IErMin= 8 ErrMin= 4.75D-08 ErrMax= 4.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.276D-02-0.474D-02-0.235D-01-0.165D-01 0.831D-01 Coeff-Com: 0.370D+00 0.589D+00 Coeff: -0.956D-04 0.276D-02-0.474D-02-0.235D-01-0.165D-01 0.831D-01 Coeff: 0.370D+00 0.589D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.38D-07 DE=-1.06D-10 OVMax= 3.57D-07 Error on total polarization charges = 0.00958 SCF Done: E(RM062X) = -1403.72443359 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790781721D+03 PE=-6.847620781649D+03 EE= 2.271778517441D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 15:54:17 2018, MaxMem= 3087007744 cpu: 9391.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:54:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47064945D+02 Leave Link 801 at Fri Mar 2 15:54:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:54:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:54:18 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:54:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:54:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40825 LenP2D= 87993. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 15:54:38 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:54:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:58:27 2018, MaxMem= 3087007744 cpu: 2741.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.46083207D+00-3.35538978D-01 3.57259415D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000248569 -0.000176668 0.000128426 2 6 -0.000038901 -0.000028550 0.000053149 3 6 -0.000002147 0.000019985 0.000016039 4 6 -0.000017807 -0.000043434 0.000093063 5 6 0.000055308 0.000049984 0.000020008 6 6 0.000040970 -0.000014225 0.000097912 7 6 0.000076412 0.000032630 0.000060686 8 8 -0.000089755 -0.000041317 -0.000118433 9 14 -0.000059793 0.000047444 -0.000137357 10 1 -0.000022506 -0.000015329 -0.000004160 11 6 0.000034811 -0.000053022 0.000066371 12 6 -0.000146528 0.000066859 0.000004011 13 6 0.000034950 -0.000003907 -0.000048721 14 6 0.000073675 -0.000020878 -0.000045747 15 6 0.000050821 -0.000010903 -0.000043159 16 6 0.000128875 -0.000047144 -0.000042939 17 6 0.000103906 -0.000036265 -0.000040405 18 6 0.000144080 -0.000053674 -0.000037341 19 1 0.000005372 -0.000001316 -0.000003739 20 1 0.000001800 0.000000023 -0.000003473 21 1 0.000013464 -0.000005029 -0.000003815 22 1 0.000009531 -0.000003680 -0.000003321 23 1 0.000015692 -0.000006474 -0.000004476 24 1 -0.000018510 0.000002297 0.000001247 25 1 -0.000014925 0.000008562 -0.000001001 26 6 0.000006945 0.000031572 0.000036144 27 6 -0.000053086 0.000125122 -0.000002031 28 1 0.000010006 0.000004697 0.000004992 29 1 -0.000002161 0.000002905 -0.000001148 30 1 -0.000002721 -0.000007091 0.000011025 31 1 0.000005809 0.000009098 0.000003557 32 1 -0.000003666 -0.000001362 0.000004267 33 1 0.000000073 0.000015882 -0.000002045 34 1 0.000008246 -0.000000292 0.000004218 35 1 0.000008363 -0.000010610 0.000008609 36 1 0.000006429 0.000007456 -0.000001103 37 1 0.000005086 -0.000002514 0.000011019 38 1 -0.000010482 0.000014711 -0.000000838 39 8 -0.000101468 0.000134623 -0.000073043 40 1 -0.000009469 0.000008441 -0.000003929 41 1 0.000001869 0.000001395 -0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248569 RMS 0.000054935 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:58:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 300 Point Number: 168 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.806794 -0.262514 -1.158279 2 6 1.854171 -0.407775 0.667544 3 6 3.003052 -0.733697 1.390191 4 6 0.663357 -0.201018 1.361981 5 6 2.960246 -0.854093 2.770491 6 6 0.616239 -0.331380 2.744569 7 6 1.764226 -0.655896 3.450476 8 8 -1.358679 -0.237233 -2.162435 9 14 -2.641278 0.691106 -1.757045 10 1 -0.451584 0.043134 -1.959699 11 6 2.055452 -2.029337 -1.714761 12 6 3.545318 0.217787 -1.631998 13 6 -2.750075 1.066898 0.060720 14 6 -3.222185 0.117673 0.972564 15 6 -2.312962 2.297532 0.553775 16 6 -3.256166 0.391438 2.332150 17 6 -2.339075 2.575754 1.914699 18 6 -2.812782 1.621798 2.804016 19 1 -3.575146 -0.842119 0.612251 20 1 -1.949835 3.054879 -0.133576 21 1 -3.630040 -0.351516 3.025654 22 1 -1.995449 3.535385 2.279617 23 1 -2.840284 1.836941 3.865102 24 1 3.470818 0.890895 -2.487751 25 1 4.028571 0.774143 -0.828776 26 6 3.248705 -1.985929 -2.671035 27 6 4.284545 -1.064403 -2.030653 28 1 1.731675 -0.751580 4.528364 29 1 3.942243 -0.895391 0.874574 30 1 -0.239425 0.067205 0.822863 31 1 3.645438 -2.984613 -2.859886 32 1 2.936971 -1.569975 -3.633503 33 1 4.698436 -1.554347 -1.145659 34 1 2.278528 -2.652434 -0.846796 35 1 1.149280 -2.411969 -2.182776 36 1 3.860576 -1.103660 3.317863 37 1 -0.320123 -0.169438 3.263165 38 1 5.117264 -0.852544 -2.703166 39 8 -3.968209 -0.182660 -2.156697 40 1 -3.880321 -0.795530 -2.890440 41 1 -2.588058 1.977628 -2.484797 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.51008 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. Point Number169 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:58:28 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.803696 -0.264653 -1.156675 2 6 0 1.852935 -0.408674 0.669205 3 6 0 3.002981 -0.733071 1.390703 4 6 0 0.662794 -0.202397 1.364937 5 6 0 2.962005 -0.852517 2.771128 6 6 0 0.617524 -0.331827 2.747689 7 6 0 1.766638 -0.654864 3.452423 8 8 0 -1.361158 -0.238355 -2.165356 9 14 0 -2.642090 0.691785 -1.758899 10 1 0 -0.453818 0.039572 -1.960217 11 6 0 2.056529 -2.031029 -1.712632 12 6 0 3.540674 0.219957 -1.631847 13 6 0 -2.748963 1.066775 0.059144 14 6 0 -3.219840 0.116988 0.971049 15 6 0 -2.311330 2.297160 0.552338 16 6 0 -3.252058 0.389943 2.330832 17 6 0 -2.335750 2.574609 1.913457 18 6 0 -2.808186 1.620084 2.802829 19 1 0 -3.573132 -0.842654 0.610652 20 1 0 -1.949106 3.054901 -0.135050 21 1 0 -3.624937 -0.353457 3.024396 22 1 0 -1.991746 3.534060 2.278493 23 1 0 -2.834313 1.834600 3.864078 24 1 0 3.463842 0.892619 -2.487741 25 1 0 4.023079 0.777707 -0.829083 26 6 0 3.248904 -1.984890 -2.669884 27 6 0 4.282883 -1.060454 -2.030707 28 1 0 1.735474 -0.749811 4.530417 29 1 0 3.941671 -0.894289 0.874031 30 1 0 -0.240890 0.064766 0.826783 31 1 0 3.648066 -2.982611 -2.858698 32 1 0 2.935302 -1.570099 -3.632247 33 1 0 4.698855 -1.549035 -1.145940 34 1 0 2.281859 -2.653245 -0.844619 35 1 0 1.151016 -2.416204 -2.179844 36 1 0 3.863225 -1.100906 3.317569 37 1 0 -0.318322 -0.170329 3.267339 38 1 0 5.114456 -0.846662 -2.704022 39 8 0 -3.970679 -0.179535 -2.158439 40 1 0 -3.883962 -0.792580 -2.892175 41 1 0 -2.587439 1.978636 -2.485963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832214 0.000000 3 C 2.854267 1.395851 0.000000 4 C 2.768405 1.393926 2.399741 0.000000 5 C 4.137016 2.417666 1.386189 2.772436 0.000000 6 C 4.081124 2.419140 2.773592 1.389533 2.401719 7 C 4.625735 2.795417 2.405275 2.404328 1.390011 8 O 3.321811 4.288839 5.651195 4.069477 6.590584 9 Si 4.587207 5.226084 6.619444 4.634670 7.369660 10 H 2.415492 3.526456 4.875972 3.515966 5.903329 11 C 1.868983 2.889055 3.494446 3.841591 4.723652 12 C 1.864866 2.922068 3.214528 4.176278 4.568507 13 C 4.896695 4.870995 6.172306 3.867296 6.607094 14 C 5.468891 5.108862 6.294618 3.915609 6.511177 15 C 5.139752 4.967524 6.174711 3.969070 6.530815 16 C 6.176719 5.427684 6.424214 4.075523 6.352334 17 C 5.884058 5.290862 6.302069 4.123579 6.367652 18 C 6.363911 5.513099 6.426593 4.175724 6.277727 19 H 5.689272 5.443709 6.623123 4.349936 6.883005 20 H 5.113383 5.205641 6.418709 4.436437 6.916125 21 H 6.852686 5.962974 6.836839 4.600137 6.610674 22 H 6.374636 5.737293 6.629018 4.673572 6.635088 23 H 7.150242 6.099983 6.839922 4.756556 6.481700 24 H 2.422209 3.775539 4.230555 4.887541 5.563546 25 H 2.473760 2.891693 2.872368 4.131083 4.092069 26 C 2.708808 3.947493 4.256277 5.113220 5.564997 27 C 2.746561 3.690392 3.667612 5.037034 4.984534 28 H 5.708157 3.878032 3.385950 3.386823 2.147096 29 H 3.015152 2.154203 1.083550 3.386848 2.135526 30 H 2.867570 2.152459 3.387809 1.085187 3.857515 31 H 3.699443 4.721626 4.851183 5.872013 6.058294 32 H 3.018804 4.585076 5.092664 5.657451 6.443513 33 H 3.167286 3.562926 3.158535 4.940418 4.341107 34 H 2.455889 2.741120 3.033768 3.675618 4.096199 35 H 2.470230 3.555271 4.360220 4.207704 5.498811 36 H 4.995982 3.396215 2.141993 3.855237 1.082817 37 H 4.907521 3.394328 3.856099 2.140736 3.387056 38 H 3.700560 4.712538 4.608471 6.065378 5.883056 39 O 5.861245 6.477852 7.844409 5.820977 8.533208 40 H 5.969935 6.763343 8.110276 6.256541 8.885036 41 H 5.106998 5.947374 7.323572 5.490934 8.151611 6 7 8 9 10 6 C 0.000000 7 C 1.386169 0.000000 8 O 5.297351 6.443293 0.000000 9 Si 5.655280 6.957601 1.634367 0.000000 10 H 4.842529 5.891463 0.970871 2.292258 0.000000 11 C 4.985227 5.353098 3.885772 5.430735 3.263515 12 C 5.294299 5.455485 4.952033 6.202043 4.012023 13 C 4.529636 5.905001 2.928782 1.859386 3.225004 14 C 4.252440 5.622982 3.663059 2.849000 4.031028 15 C 4.506586 5.809884 3.836342 2.833451 3.854865 16 C 3.958332 5.247561 4.917923 4.145970 5.134784 17 C 4.226717 5.443115 5.049684 4.138244 4.997342 18 C 3.943157 5.150376 5.498231 4.658184 5.543254 19 H 4.731751 6.051782 3.600587 2.972560 4.137368 20 H 5.134949 6.359172 3.913229 2.949819 3.828751 21 H 4.251531 5.416930 5.663168 4.993839 5.920881 22 H 4.687592 5.748969 5.863152 4.980161 5.704676 23 H 4.225507 5.247441 6.543807 5.741154 6.543034 24 H 6.083627 6.368732 4.966252 6.152556 4.044012 25 H 5.061834 5.047284 5.639859 6.730261 4.676207 26 C 6.245548 6.438068 4.955562 6.534393 4.279278 27 C 6.066203 6.046545 5.705188 7.148390 4.863267 28 H 2.145378 1.082616 7.394870 7.797228 6.895249 29 H 3.857059 3.381745 6.147203 7.265938 5.312756 30 H 2.141037 3.382605 3.209327 3.583946 2.795236 31 H 6.902348 6.984871 5.753607 7.367280 5.173617 32 H 6.899927 7.238507 4.731266 6.303400 4.107659 33 H 5.770546 5.526516 6.283379 7.699771 5.453142 34 H 4.589517 4.766922 4.565919 6.022492 3.997468 35 H 5.376786 5.933274 3.324794 4.921834 2.941864 36 H 3.383906 2.147747 7.622377 8.444133 6.913217 37 H 1.082556 2.148508 5.532297 5.604124 5.233522 38 H 7.085803 7.010456 6.526391 7.963924 5.687208 39 O 6.718995 8.038938 2.610194 1.638286 3.529251 40 H 7.230750 8.497186 2.683277 2.242744 3.650605 41 H 6.557525 7.820341 2.553743 1.479052 2.930652 11 12 13 14 15 11 C 0.000000 12 C 2.697434 0.000000 13 C 5.985677 6.567807 0.000000 14 C 6.297316 7.245013 1.398353 0.000000 15 C 6.552977 6.582658 1.395926 2.398720 0.000000 16 C 7.098719 7.865935 2.423175 1.387283 2.772271 17 C 7.324789 7.255751 2.425445 2.776625 1.389323 18 C 7.575319 7.869862 2.799547 2.405031 2.402083 19 H 6.205076 7.534201 2.151589 1.084258 3.384372 20 H 6.663375 6.357279 2.151773 3.386673 1.085302 21 H 7.585034 8.564776 3.402516 2.145148 3.855179 22 H 7.955365 7.541997 3.403877 3.859275 2.147479 23 H 8.364396 8.570457 3.882572 3.386509 3.384537 24 H 3.336022 1.091298 6.716837 7.565476 6.675884 25 H 3.540759 1.090060 6.836158 7.492456 6.658964 26 C 1.529777 2.454384 7.261863 7.714851 7.722361 27 C 2.449457 1.532780 7.638026 8.166257 7.837687 28 H 6.381243 6.494051 6.588054 6.162433 6.440945 29 H 3.396581 2.771600 7.019572 7.233210 7.027720 30 H 4.014863 4.513222 2.807797 2.982898 3.057061 31 H 2.179901 3.431200 8.113773 8.452373 8.661729 32 H 2.160931 2.751795 7.272574 7.869076 7.745553 33 H 2.745059 2.169522 7.985280 8.364389 8.174354 34 H 1.091501 3.234136 6.321749 6.421801 6.896041 35 H 1.089312 3.600015 5.688062 5.953954 6.455111 36 H 5.425145 5.132781 7.683567 7.560372 7.570897 37 H 5.822563 6.248696 4.210815 3.711375 4.175142 38 H 3.425858 2.182665 8.551590 9.159435 8.696540 39 O 6.320919 7.540379 2.821977 3.231931 4.029363 40 H 6.181789 7.598610 3.668202 4.024036 4.887160 41 H 6.184003 6.432436 2.708348 3.977008 3.067404 16 17 18 19 20 16 C 0.000000 17 C 2.405533 0.000000 18 C 1.390342 1.387550 0.000000 19 H 2.140421 3.860842 3.384651 0.000000 20 H 3.857494 2.139288 3.380510 4.287712 0.000000 21 H 1.082919 3.386704 2.147333 2.463363 4.940386 22 H 3.387712 1.082652 2.145880 4.943490 2.461016 23 H 2.147648 2.145018 1.083029 4.277654 4.273845 24 H 8.280981 7.472275 8.237576 7.882272 6.285747 25 H 7.941224 7.154375 7.782452 7.899419 6.429175 26 C 8.538706 8.543090 8.923831 7.655507 7.670996 27 C 8.826212 8.519179 8.990640 8.291031 7.705021 28 H 5.568905 5.871552 5.407940 6.599582 7.058226 29 H 7.451259 7.247045 7.456735 7.519594 7.163491 30 H 3.381573 3.445084 3.593713 3.460341 3.575477 31 H 9.269146 9.458446 9.742735 8.292256 8.671687 32 H 8.813825 8.701576 9.196473 7.803274 7.581455 33 H 8.891828 8.709192 9.054930 8.485892 8.149449 34 H 7.068856 7.500650 7.581146 6.298966 7.140553 35 H 6.899835 7.336271 7.536175 5.707934 6.612484 36 H 7.336453 7.342222 7.223328 7.917922 7.935647 37 H 3.130137 3.665746 3.101737 4.254855 4.963649 38 H 9.842638 9.409132 9.958840 9.298455 8.468514 39 O 4.581951 5.180602 5.404091 2.875003 4.317689 40 H 5.392352 6.068691 6.277843 3.516948 5.113562 41 H 5.115386 4.446732 5.305526 4.303521 2.663195 21 22 23 24 25 21 H 0.000000 22 H 4.282110 0.000000 23 H 2.473409 2.472278 0.000000 24 H 9.065713 7.710878 8.994425 0.000000 25 H 8.638344 7.309763 8.376551 1.754166 0.000000 26 C 9.073923 9.077976 9.710133 2.891269 3.408788 27 C 9.412095 8.890992 9.684230 2.166611 2.211387 28 H 5.582043 6.108591 5.292084 7.412110 6.024175 29 H 7.884804 7.535796 7.893109 3.837039 2.388052 30 H 4.056622 4.148368 4.368445 5.039489 4.629429 31 H 9.716987 10.033206 10.508211 3.897301 4.289517 32 H 9.424853 9.233910 10.053623 2.766628 3.814863 33 H 9.386513 9.073519 9.659084 3.047518 2.443522 34 H 7.426207 8.142498 8.275736 4.082902 3.847534 35 H 7.358585 8.072135 8.395308 4.048738 4.502707 36 H 7.531082 7.539448 7.333000 6.151038 4.555157 37 H 3.320581 4.183379 3.272010 6.968183 6.043774 38 H 10.461120 9.721846 10.654203 2.407572 2.710180 39 O 5.197265 6.115008 6.451262 7.518647 8.159882 40 H 5.938496 7.002578 7.324671 7.549416 8.321265 41 H 6.072818 5.047201 6.356471 6.147962 6.920003 26 27 28 29 30 26 C 0.000000 27 C 1.527168 0.000000 28 H 7.460578 7.045150 0.000000 29 H 3.772090 2.929426 4.272861 0.000000 30 H 5.348498 5.467714 4.276267 4.291367 0.000000 31 H 1.091067 2.187064 7.952511 4.287255 6.163868 32 H 1.093865 2.154216 8.291052 4.666480 5.713487 33 H 2.148193 1.092958 6.453016 2.254396 5.558514 34 H 2.171052 2.819200 5.728229 2.966927 4.067608 35 H 2.197112 3.415976 6.938737 4.407962 4.139134 36 H 6.083453 5.364867 2.474185 2.453512 4.940300 37 H 7.160192 7.073380 2.479767 4.939593 2.453075 38 H 2.185639 1.091134 7.985237 3.765654 6.478968 39 O 7.459441 8.301423 8.810574 8.503648 4.783572 40 H 7.235247 8.216523 9.309929 8.685343 5.276141 41 H 7.057355 7.526264 8.681106 7.884956 4.488149 31 32 33 34 35 31 H 0.000000 32 H 1.761136 0.000000 33 H 2.468367 3.048326 0.000000 34 H 2.455915 3.061220 2.674312 0.000000 35 H 2.648947 2.451335 3.795801 1.765735 0.000000 36 H 6.460138 7.027171 4.563114 4.715324 6.269580 37 H 7.821093 7.755625 6.822751 5.462053 6.072456 38 H 2.595477 2.476627 1.758884 3.839887 4.295007 39 O 8.148183 7.197107 8.835243 6.851248 5.588820 40 H 7.844030 6.903232 8.791264 6.758100 5.338032 41 H 7.977119 6.663945 8.205499 6.917977 5.777922 36 37 38 39 40 36 H 0.000000 37 H 4.284137 0.000000 38 H 6.155467 8.101214 0.000000 39 O 9.602377 6.540556 9.125920 0.000000 40 H 9.933524 7.144271 9.000548 0.960058 0.000000 41 H 9.207368 6.547322 8.206647 2.584245 3.086359 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3616069 0.1935585 0.1397741 Leave Link 202 at Fri Mar 2 15:58:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.4211283594 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027523404 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.4183760190 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3505 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 393.148 Ang**2 GePol: Cavity volume = 494.613 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147690873 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.4036069317 Hartrees. Leave Link 301 at Fri Mar 2 15:58:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40829 LenP2D= 87996. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 15:58:31 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:58:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000072 0.000064 0.000026 Rot= 1.000000 0.000028 -0.000034 -0.000035 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18720649180 Leave Link 401 at Fri Mar 2 15:58:39 2018, MaxMem= 3087007744 cpu: 85.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3373. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1832 123. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3373. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-14 for 1188 1170. E= -1403.72443245600 DIIS: error= 9.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72443245600 IErMin= 1 ErrMin= 9.81D-05 ErrMax= 9.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.78D-04 OVMax= 8.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72445146849 Delta-E= -0.000019012487 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72445146849 IErMin= 2 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-01 0.109D+01 Coeff: -0.940D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.15D-04 DE=-1.90D-05 OVMax= 1.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.07D+00 E= -1403.72445228568 Delta-E= -0.000000817187 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72445228568 IErMin= 2 ErrMin= 1.78D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.457D+00 0.598D+00 Coeff: -0.550D-01 0.457D+00 0.598D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=5.10D-05 DE=-8.17D-07 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 1.08D+00 7.76D-01 E= -1403.72445243234 Delta-E= -0.000000146664 Rises=F Damp=F DIIS: error= 6.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72445243234 IErMin= 4 ErrMin= 6.67D-06 ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.899D-01 0.211D+00 0.877D+00 Coeff: 0.218D-02-0.899D-01 0.211D+00 0.877D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.42D-05 DE=-1.47D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.09D+00 9.17D-01 1.01D+00 E= -1403.72445245384 Delta-E= -0.000000021496 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72445245384 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.563D-01 0.723D-01 0.380D+00 0.601D+00 Coeff: 0.288D-02-0.563D-01 0.723D-01 0.380D+00 0.601D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=2.70D-06 DE=-2.15D-08 OVMax= 9.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.09D+00 9.29D-01 1.04D+00 9.06D-01 E= -1403.72445245516 Delta-E= -0.000000001323 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72445245516 IErMin= 6 ErrMin= 4.46D-07 ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-03-0.905D-02-0.296D-02 0.148D-01 0.235D+00 0.761D+00 Coeff: 0.861D-03-0.905D-02-0.296D-02 0.148D-01 0.235D+00 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.72D-06 DE=-1.32D-09 OVMax= 4.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.09D+00 9.35D-01 1.05D+00 9.93D-01 CP: 1.00D+00 E= -1403.72445245537 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72445245537 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-04 0.407D-02-0.985D-02-0.436D-01 0.500D-02 0.285D+00 Coeff-Com: 0.759D+00 Coeff: -0.595D-04 0.407D-02-0.985D-02-0.436D-01 0.500D-02 0.285D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.34D-07 DE=-2.06D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.10D-09 CP: 1.00D+00 1.09D+00 9.36D-01 1.06D+00 1.03D+00 CP: 1.09D+00 8.67D-01 E= -1403.72445245541 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72445245541 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.276D-02-0.475D-02-0.234D-01-0.163D-01 0.830D-01 Coeff-Com: 0.370D+00 0.588D+00 Coeff: -0.956D-04 0.276D-02-0.475D-02-0.234D-01-0.163D-01 0.830D-01 Coeff: 0.370D+00 0.588D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=1.37D-07 DE=-3.77D-11 OVMax= 3.56D-07 Error on total polarization charges = 0.00957 SCF Done: E(RM062X) = -1403.72445246 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790749661D+03 PE=-6.847773129419D+03 EE= 2.271854320371D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 16:11:46 2018, MaxMem= 3087007744 cpu: 9371.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:11:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47405490D+02 Leave Link 801 at Fri Mar 2 16:11:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:11:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:11:47 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:11:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:11:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40829 LenP2D= 87996. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 16:12:07 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:12:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 16:15:56 2018, MaxMem= 3087007744 cpu: 2749.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.46361729D+00-3.35679592D-01 3.59481174D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249216 -0.000175156 0.000129894 2 6 -0.000039322 -0.000028103 0.000053515 3 6 -0.000002670 0.000019653 0.000016311 4 6 -0.000018026 -0.000042783 0.000093496 5 6 0.000054572 0.000049229 0.000020204 6 6 0.000040503 -0.000014034 0.000098278 7 6 0.000075890 0.000032084 0.000060957 8 8 -0.000088136 -0.000037187 -0.000120583 9 14 -0.000061485 0.000048512 -0.000138399 10 1 -0.000023166 -0.000015335 -0.000004312 11 6 0.000034104 -0.000052368 0.000067075 12 6 -0.000146908 0.000066666 0.000004548 13 6 0.000035141 -0.000004108 -0.000049169 14 6 0.000073703 -0.000021151 -0.000046134 15 6 0.000051889 -0.000011571 -0.000043436 16 6 0.000130115 -0.000047839 -0.000043479 17 6 0.000106040 -0.000037276 -0.000040850 18 6 0.000146169 -0.000054836 -0.000037672 19 1 0.000005315 -0.000001300 -0.000003759 20 1 0.000001897 -0.000000005 -0.000003512 21 1 0.000013540 -0.000005114 -0.000003829 22 1 0.000009765 -0.000003812 -0.000003366 23 1 0.000015947 -0.000006622 -0.000004564 24 1 -0.000018498 0.000002352 0.000001315 25 1 -0.000014879 0.000008526 -0.000000951 26 6 0.000005869 0.000031870 0.000036480 27 6 -0.000054081 0.000124962 -0.000001884 28 1 0.000009933 0.000004601 0.000005080 29 1 -0.000002075 0.000002850 -0.000001083 30 1 -0.000002858 -0.000006940 0.000010991 31 1 0.000005706 0.000009092 0.000003577 32 1 -0.000003755 -0.000001418 0.000004339 33 1 -0.000000085 0.000015880 -0.000002078 34 1 0.000008170 -0.000000096 0.000004147 35 1 0.000008615 -0.000010651 0.000008841 36 1 0.000006437 0.000007311 -0.000001036 37 1 0.000005023 -0.000002489 0.000011042 38 1 -0.000010581 0.000014658 -0.000000847 39 8 -0.000100819 0.000132139 -0.000072603 40 1 -0.000009363 0.000008232 -0.000003939 41 1 0.000001576 0.000001574 -0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249216 RMS 0.000055075 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 16:15:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 300 Point Number: 169 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.803696 -0.264653 -1.156675 2 6 1.852935 -0.408674 0.669205 3 6 3.002981 -0.733071 1.390703 4 6 0.662794 -0.202397 1.364937 5 6 2.962005 -0.852517 2.771128 6 6 0.617524 -0.331827 2.747689 7 6 1.766638 -0.654864 3.452423 8 8 -1.361158 -0.238355 -2.165356 9 14 -2.642090 0.691785 -1.758899 10 1 -0.453818 0.039572 -1.960217 11 6 2.056529 -2.031029 -1.712632 12 6 3.540674 0.219957 -1.631847 13 6 -2.748963 1.066775 0.059144 14 6 -3.219840 0.116988 0.971049 15 6 -2.311330 2.297160 0.552338 16 6 -3.252058 0.389943 2.330832 17 6 -2.335750 2.574609 1.913457 18 6 -2.808186 1.620084 2.802829 19 1 -3.573132 -0.842654 0.610652 20 1 -1.949106 3.054901 -0.135050 21 1 -3.624937 -0.353457 3.024396 22 1 -1.991746 3.534060 2.278493 23 1 -2.834313 1.834600 3.864078 24 1 3.463842 0.892619 -2.487741 25 1 4.023079 0.777707 -0.829083 26 6 3.248904 -1.984890 -2.669884 27 6 4.282883 -1.060454 -2.030707 28 1 1.735474 -0.749811 4.530417 29 1 3.941671 -0.894289 0.874031 30 1 -0.240890 0.064766 0.826783 31 1 3.648066 -2.982611 -2.858698 32 1 2.935302 -1.570099 -3.632247 33 1 4.698855 -1.549035 -1.145940 34 1 2.281859 -2.653245 -0.844619 35 1 1.151016 -2.416204 -2.179844 36 1 3.863225 -1.100906 3.317569 37 1 -0.318322 -0.170329 3.267339 38 1 5.114456 -0.846662 -2.704022 39 8 -3.970679 -0.179535 -2.158439 40 1 -3.883962 -0.792580 -2.892175 41 1 -2.587439 1.978636 -2.485963 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.62653 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. Point Number170 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 16:15:57 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.800602 -0.266770 -1.155061 2 6 0 1.851692 -0.409557 0.670877 3 6 0 3.002893 -0.732456 1.391225 4 6 0 0.662225 -0.203752 1.367899 5 6 0 2.963735 -0.850968 2.771770 6 6 0 0.618794 -0.332266 2.750810 7 6 0 1.769022 -0.653852 3.454370 8 8 0 -1.363611 -0.239375 -2.168323 9 14 0 -2.642924 0.692476 -1.760763 10 1 0 -0.456049 0.036111 -1.960745 11 6 0 2.057590 -2.032696 -1.710484 12 6 0 3.536032 0.222115 -1.631681 13 6 0 -2.747851 1.066645 0.057559 14 6 0 -3.217500 0.116297 0.969521 15 6 0 -2.309669 2.296768 0.550896 16 6 0 -3.247928 0.388430 2.329503 17 6 0 -2.332367 2.573433 1.912209 18 6 0 -2.803535 1.618339 2.801633 19 1 0 -3.571148 -0.843186 0.609039 20 1 0 -1.948345 3.054904 -0.136527 21 1 0 -3.619815 -0.355414 3.023125 22 1 0 -1.987964 3.532693 2.277366 23 1 0 -2.828264 1.832220 3.863046 24 1 0 3.456879 0.894334 -2.487707 25 1 0 4.017599 0.781240 -0.829371 26 6 0 3.249070 -1.983848 -2.668723 27 6 0 4.281196 -1.056520 -2.030758 28 1 0 1.739238 -0.748078 4.532467 29 1 0 3.941080 -0.893208 0.873501 30 1 0 -0.242352 0.062368 0.830711 31 1 0 3.650648 -2.980604 -2.857500 32 1 0 2.933604 -1.570226 -3.630981 33 1 0 4.699243 -1.543739 -1.146223 34 1 0 2.285182 -2.654015 -0.842419 35 1 0 1.152741 -2.420424 -2.176878 36 1 0 3.865837 -1.098201 3.317278 37 1 0 -0.316537 -0.171207 3.271512 38 1 0 5.111618 -0.840809 -2.704879 39 8 0 -3.973122 -0.176474 -2.160165 40 1 0 -3.887553 -0.789696 -2.893888 41 1 0 -2.586940 1.979659 -2.487136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832224 0.000000 3 C 2.854109 1.395861 0.000000 4 C 2.768610 1.393926 2.399750 0.000000 5 C 4.136927 2.417692 1.386176 2.772488 0.000000 6 C 4.081272 2.419118 2.773544 1.389548 2.401715 7 C 4.625763 2.795416 2.405241 2.404361 1.390013 8 O 3.322604 4.292807 5.655074 4.075555 6.595793 9 Si 4.586061 5.227707 6.621232 4.638508 7.372971 10 H 2.415231 3.528417 4.877569 3.519651 5.905805 11 C 1.868966 2.889265 3.493540 3.842984 4.723154 12 C 1.864910 2.921948 3.214561 4.175837 4.568305 13 C 4.892532 4.869407 6.171425 3.867753 6.608055 14 C 5.462778 5.105137 6.292178 3.913234 6.510865 15 C 5.135791 4.965432 6.172978 3.968910 6.530644 16 C 6.169208 5.421619 6.419464 4.069970 6.349524 17 C 5.878463 5.286349 6.298042 4.120268 6.365066 18 C 6.356662 5.506690 6.421067 4.169784 6.273737 19 H 5.683309 5.440501 6.621335 4.348124 6.883469 20 H 5.111314 5.205255 6.418168 4.438154 6.916831 21 H 6.844415 5.955955 6.831216 4.593325 6.606957 22 H 6.369514 5.732809 6.624605 4.670295 6.631760 23 H 7.142377 6.092413 6.832997 4.749153 6.475927 24 H 2.422264 3.775369 4.230682 4.886879 5.563396 25 H 2.473756 2.891347 2.872620 4.129980 4.091814 26 C 2.708799 3.947656 4.255557 5.114180 5.564513 27 C 2.746616 3.690512 3.667294 5.037364 4.984198 28 H 5.708186 3.878030 3.385922 3.386847 2.147098 29 H 3.014818 2.154186 1.083547 3.386838 2.135513 30 H 2.867975 2.152506 3.387851 1.085196 3.857575 31 H 3.699441 4.721861 4.850301 5.873294 6.057713 32 H 3.018753 4.585157 5.092073 5.658199 6.443094 33 H 3.167466 3.563251 3.158231 4.941041 4.340805 34 H 2.455911 2.741454 3.032600 3.677402 4.095580 35 H 2.470235 3.555534 4.359318 4.209475 5.498364 36 H 4.995826 3.396240 2.141990 3.855288 1.082816 37 H 4.907745 3.394309 3.856046 2.140742 3.387034 38 H 3.700579 4.712624 4.608311 6.065515 5.882788 39 O 5.861253 6.480555 7.847692 5.825326 8.538086 40 H 5.970937 6.766904 8.114414 6.261520 8.890645 41 H 5.106015 5.948349 7.324171 5.494147 8.153437 6 7 8 9 10 6 C 0.000000 7 C 1.386160 0.000000 8 O 5.304378 6.449795 0.000000 9 Si 5.660671 6.962434 1.634348 0.000000 10 H 4.846621 5.894952 0.970902 2.291992 0.000000 11 C 4.986455 5.353522 3.889760 5.433592 3.265115 12 C 5.293754 5.455048 4.950501 6.198177 4.009936 13 C 4.532642 5.907671 2.928542 1.859384 3.223028 14 C 4.253393 5.624323 3.661894 2.848960 4.027220 15 C 4.508585 5.811371 3.836822 2.833476 3.854195 16 C 3.955811 5.246091 4.916830 4.145932 5.130784 17 C 4.225600 5.441969 5.049863 4.138257 4.995833 18 C 3.939516 5.147543 5.497722 4.658163 5.540251 19 H 4.733269 6.053856 3.598825 2.972510 4.132892 20 H 5.138077 6.361465 3.914381 2.949856 3.829860 21 H 4.247411 5.414296 5.661718 4.993794 5.916221 22 H 4.685856 5.746951 5.863656 4.980191 5.703896 23 H 4.219512 5.242386 6.543250 5.741132 6.539874 24 H 6.082872 6.368204 4.962301 6.146283 4.040451 25 H 5.060579 5.046386 5.638428 6.725915 4.674264 26 C 6.246392 6.438300 4.956855 6.534730 4.278946 27 C 6.066393 6.046469 5.705305 7.146700 4.862123 28 H 2.145366 1.082616 7.401826 7.802774 6.898988 29 H 3.857010 3.381717 6.149792 7.266557 5.313316 30 H 2.141048 3.382630 3.215971 3.588247 2.799747 31 H 6.903548 6.985270 5.756049 7.369084 5.173945 32 H 6.900589 7.238659 4.730390 6.301999 4.106063 33 H 5.771013 5.526621 6.285241 7.699722 5.453110 34 H 4.591150 4.767544 4.571892 6.027320 4.000223 35 H 5.378439 5.933931 3.330026 4.926496 2.944398 36 H 3.383907 2.147760 7.627353 8.447307 6.915409 37 H 1.082550 2.148474 5.540109 5.610866 5.238221 38 H 7.085804 7.010296 6.525198 7.960857 5.685212 39 O 6.725150 8.045068 2.610282 1.638299 3.529131 40 H 7.237335 8.503862 2.683203 2.242745 3.650744 41 H 6.561844 7.823764 2.553877 1.479051 2.931750 11 12 13 14 15 11 C 0.000000 12 C 2.697439 0.000000 13 C 5.985328 6.561550 0.000000 14 C 6.295012 7.237931 1.398358 0.000000 15 C 6.552179 6.575716 1.395919 2.398720 0.000000 16 C 7.094495 7.857528 2.423175 1.387275 2.772278 17 C 7.322025 7.247479 2.425440 2.776623 1.389327 18 C 7.570984 7.860905 2.799537 2.405022 2.402079 19 H 6.203048 7.527795 2.151604 1.084261 3.384379 20 H 6.663973 6.351265 2.151756 3.386666 1.085300 21 H 7.579792 8.556103 3.402522 2.145147 3.855187 22 H 7.952548 7.533598 3.403875 3.859272 2.147488 23 H 8.359030 8.560883 3.882564 3.386500 3.384535 24 H 3.336105 1.091295 6.708707 7.556792 6.667309 25 H 3.540654 1.090059 6.829305 7.484972 6.651036 26 C 1.529782 2.454400 7.259558 7.711288 7.719404 27 C 2.449474 1.532788 7.633898 8.161349 7.832559 28 H 6.381694 6.493570 6.591812 6.165304 6.443418 29 H 3.394546 2.771993 7.017733 7.230048 7.025090 30 H 4.017051 4.512768 2.807821 2.978872 3.056900 31 H 2.179911 3.431207 8.112866 8.450346 8.659862 32 H 2.160923 2.751837 7.268930 7.864163 7.741682 33 H 2.745141 2.169555 7.982631 8.361035 8.170345 34 H 1.091499 3.234143 6.323345 6.421625 6.896683 35 H 1.089316 3.600046 5.689198 5.952628 6.456077 36 H 5.424152 5.132660 7.684607 7.560465 7.570703 37 H 5.824251 6.248063 4.215810 3.714486 4.179142 38 H 3.425858 2.182667 8.546385 9.153768 8.690222 39 O 6.325920 7.538273 2.822222 3.232896 4.029126 40 H 6.187909 7.597798 3.668237 4.024391 4.886974 41 H 6.186585 6.427406 2.708314 3.977211 3.067096 16 17 18 19 20 16 C 0.000000 17 C 2.405540 0.000000 18 C 1.390349 1.387544 0.000000 19 H 2.140407 3.860843 3.384642 0.000000 20 H 3.857499 2.139300 3.380511 4.287710 0.000000 21 H 1.082920 3.386709 2.147341 2.463352 4.940393 22 H 3.387716 1.082652 2.145871 4.943491 2.461043 23 H 2.147650 2.145012 1.083030 4.277643 4.273850 24 H 8.271390 7.462842 8.227642 7.874133 6.277942 25 H 7.932254 7.144948 7.772566 7.892835 6.421999 26 C 8.533519 8.538512 8.918216 7.652464 7.669039 27 C 8.819720 8.512506 8.983334 8.286938 7.700591 28 H 5.569248 5.871640 5.406709 6.603221 7.061193 29 H 7.446098 7.242421 7.450866 7.517048 7.161918 30 H 3.374342 3.441402 3.586815 3.456884 3.577881 31 H 9.265298 9.454836 9.738201 8.290946 8.670627 32 H 8.807669 8.696396 9.190225 7.798599 7.578684 33 H 8.886589 8.703369 9.048535 8.483577 8.146006 34 H 7.066319 7.499063 7.578072 6.299399 7.142324 35 H 6.896594 7.335203 7.533213 5.706499 6.615057 36 H 7.334264 7.339813 7.219834 7.918859 7.936105 37 H 3.129477 3.666650 3.099746 4.258264 4.968433 38 H 9.835550 9.401461 9.950816 9.293679 8.462629 39 O 4.582809 5.180569 5.404510 2.876557 4.317017 40 H 5.392672 6.068591 6.277952 3.517594 5.113171 41 H 5.115557 4.446528 5.305520 4.303884 2.662577 21 22 23 24 25 21 H 0.000000 22 H 4.282111 0.000000 23 H 2.473411 2.472265 0.000000 24 H 9.055978 7.701505 8.984137 0.000000 25 H 8.629240 7.299937 8.365953 1.754217 0.000000 26 C 9.068104 9.073178 9.703627 2.891347 3.408749 27 C 9.405278 8.883872 9.676062 2.166595 2.211374 28 H 5.581374 6.107579 5.288491 7.411522 6.023208 29 H 7.878911 7.530803 7.886023 3.837640 2.389435 30 H 4.048268 4.145254 4.360547 5.038688 4.628156 31 H 9.712518 10.029150 10.502634 3.897363 4.289456 32 H 9.418078 9.228769 10.046701 2.766758 3.814899 33 H 9.380954 9.066965 9.651592 3.047499 2.443473 34 H 7.422600 8.140528 8.271338 4.082968 3.847390 35 H 7.354018 8.071178 8.391308 4.048863 4.502648 36 H 7.528163 7.536152 7.327770 6.151040 4.555219 37 H 3.317721 4.183405 3.266865 6.967256 6.042278 38 H 10.453878 9.713617 10.645396 2.407498 2.710250 39 O 5.198398 6.114774 6.451715 7.513909 8.157196 40 H 5.938967 7.002382 7.324800 7.545967 8.319946 41 H 6.073086 5.046897 6.356476 6.140495 6.914067 26 27 28 29 30 26 C 0.000000 27 C 1.527161 0.000000 28 H 7.460821 7.045041 0.000000 29 H 3.770375 2.928663 4.272845 0.000000 30 H 5.350053 5.468309 4.276274 4.291394 0.000000 31 H 1.091066 2.187051 7.952941 4.285084 6.165876 32 H 1.093865 2.154208 8.291219 4.665160 5.714783 33 H 2.148186 1.092954 6.453078 2.253283 5.559424 34 H 2.171080 2.819257 5.728878 2.964257 4.070200 35 H 2.197068 3.415966 6.939454 4.405909 4.141995 36 H 6.082514 5.364303 2.474206 2.453514 4.940359 37 H 7.161398 7.073684 2.479717 4.939539 2.453074 38 H 2.185619 1.091133 7.985031 3.765330 6.479284 39 O 7.462258 8.302108 8.817546 8.505965 4.787591 40 H 7.239343 8.218555 9.317363 8.688580 5.280733 41 H 7.057009 7.523161 8.685113 7.884306 4.492349 31 32 33 34 35 31 H 0.000000 32 H 1.761133 0.000000 33 H 2.468320 3.048312 0.000000 34 H 2.455954 3.061229 2.674453 0.000000 35 H 2.648885 2.451270 3.795853 1.765720 0.000000 36 H 6.458919 7.026390 4.562445 4.714033 6.268565 37 H 7.822791 7.756615 6.823362 5.464221 6.074760 38 H 2.595467 2.476582 1.758856 3.839949 4.294960 39 O 8.152993 7.197827 8.837839 6.858647 5.595539 40 H 7.850215 6.905122 8.795224 6.766599 5.345834 41 H 7.978025 6.662316 8.203708 6.921965 5.782923 36 37 38 39 40 36 H 0.000000 37 H 4.284118 0.000000 38 H 6.155046 8.101264 0.000000 39 O 9.607354 6.547806 9.125270 0.000000 40 H 9.939256 7.151702 9.001301 0.960058 0.000000 41 H 9.208842 6.553090 8.201844 2.584051 3.086481 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3613211 0.1937310 0.1398180 Leave Link 202 at Fri Mar 2 16:15:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.5005050820 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027528022 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.4977522799 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3503 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 393.227 Ang**2 GePol: Cavity volume = 494.669 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147681142 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.4829841657 Hartrees. Leave Link 301 at Fri Mar 2 16:15:58 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40831 LenP2D= 88001. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 16:16:00 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 16:16:01 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000071 0.000063 0.000027 Rot= 1.000000 0.000026 -0.000033 -0.000035 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18721302797 Leave Link 401 at Fri Mar 2 16:16:09 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2519 901. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-14 for 1231 1169. E= -1403.72445156202 DIIS: error= 9.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72445156202 IErMin= 1 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.82D-04 OVMax= 8.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72447041102 Delta-E= -0.000018849008 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72447041102 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-01 0.109D+01 Coeff: -0.940D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.12D-04 DE=-1.88D-05 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.07D+00 E= -1403.72447122314 Delta-E= -0.000000812118 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72447122314 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.456D+00 0.599D+00 Coeff: -0.548D-01 0.456D+00 0.599D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=5.09D-05 DE=-8.12D-07 OVMax= 9.93D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.36D-07 CP: 1.00D+00 1.08D+00 7.78D-01 E= -1403.72447136757 Delta-E= -0.000000144425 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72447136757 IErMin= 4 ErrMin= 6.72D-06 ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.904D-01 0.212D+00 0.876D+00 Coeff: 0.221D-02-0.904D-01 0.212D+00 0.876D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.42D-05 DE=-1.44D-07 OVMax= 3.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 9.20D-01 1.00D+00 E= -1403.72447138914 Delta-E= -0.000000021574 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72447138914 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.563D-01 0.726D-01 0.379D+00 0.602D+00 Coeff: 0.288D-02-0.563D-01 0.726D-01 0.379D+00 0.602D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=2.72D-06 DE=-2.16D-08 OVMax= 9.61D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.08D+00 9.32D-01 1.04D+00 9.07D-01 E= -1403.72447139030 Delta-E= -0.000000001160 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72447139030 IErMin= 6 ErrMin= 4.44D-07 ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-03-0.898D-02-0.305D-02 0.143D-01 0.237D+00 0.760D+00 Coeff: 0.857D-03-0.898D-02-0.305D-02 0.143D-01 0.237D+00 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=1.71D-06 DE=-1.16D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.08D+00 9.38D-01 1.05D+00 9.94D-01 CP: 1.00D+00 E= -1403.72447139062 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72447139062 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.407D-02-0.989D-02-0.433D-01 0.561D-02 0.284D+00 Coeff-Com: 0.759D+00 Coeff: -0.598D-04 0.407D-02-0.989D-02-0.433D-01 0.561D-02 0.284D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=7.23D-07 DE=-3.16D-10 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.08D+00 9.39D-01 1.06D+00 1.03D+00 CP: 1.09D+00 8.68D-01 E= -1403.72447139061 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72447139062 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.276D-02-0.477D-02-0.233D-01-0.162D-01 0.829D-01 Coeff-Com: 0.371D+00 0.588D+00 Coeff: -0.957D-04 0.276D-02-0.477D-02-0.233D-01-0.162D-01 0.829D-01 Coeff: 0.371D+00 0.588D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=1.35D-07 DE= 1.05D-11 OVMax= 3.55D-07 Error on total polarization charges = 0.00957 SCF Done: E(RM062X) = -1403.72447139 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790716711D+03 PE=-6.847931104020D+03 EE= 2.271932931754D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 16:29:22 2018, MaxMem= 3087007744 cpu: 9446.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:29:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47776279D+02 Leave Link 801 at Fri Mar 2 16:29:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:29:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:29:22 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:29:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:29:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40831 LenP2D= 88001. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 16:29:43 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:29:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 16:33:32 2018, MaxMem= 3087007744 cpu: 2746.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.46635607D+00-3.35840887D-01 3.61726719D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249804 -0.000174281 0.000131375 2 6 -0.000039731 -0.000027711 0.000053922 3 6 -0.000003217 0.000019368 0.000016661 4 6 -0.000018301 -0.000042114 0.000094007 5 6 0.000053857 0.000048520 0.000020481 6 6 0.000040018 -0.000013816 0.000098658 7 6 0.000075311 0.000031572 0.000061268 8 8 -0.000086877 -0.000032964 -0.000123029 9 14 -0.000063291 0.000049940 -0.000139544 10 1 -0.000023615 -0.000015262 -0.000004451 11 6 0.000033606 -0.000052062 0.000068051 12 6 -0.000147361 0.000066447 0.000005064 13 6 0.000035291 -0.000004232 -0.000049652 14 6 0.000073687 -0.000021388 -0.000046619 15 6 0.000053056 -0.000012278 -0.000043714 16 6 0.000131286 -0.000048534 -0.000044096 17 6 0.000108293 -0.000038356 -0.000041258 18 6 0.000148310 -0.000056068 -0.000038023 19 1 0.000005252 -0.000001266 -0.000003783 20 1 0.000002004 -0.000000026 -0.000003559 21 1 0.000013623 -0.000005205 -0.000003854 22 1 0.000010011 -0.000003950 -0.000003410 23 1 0.000016199 -0.000006774 -0.000004628 24 1 -0.000018516 0.000002401 0.000001372 25 1 -0.000014866 0.000008499 -0.000000887 26 6 0.000004939 0.000032043 0.000036904 27 6 -0.000055085 0.000124895 -0.000001793 28 1 0.000009859 0.000004512 0.000005166 29 1 -0.000002025 0.000002788 -0.000001053 30 1 -0.000003004 -0.000006776 0.000010952 31 1 0.000005611 0.000009132 0.000003611 32 1 -0.000003805 -0.000001507 0.000004476 33 1 -0.000000210 0.000015897 -0.000002125 34 1 0.000008088 0.000000159 0.000004060 35 1 0.000008996 -0.000010491 0.000009097 36 1 0.000006432 0.000007177 -0.000000969 37 1 0.000004966 -0.000002466 0.000011076 38 1 -0.000010632 0.000014633 -0.000000897 39 8 -0.000100348 0.000129752 -0.000072215 40 1 -0.000009268 0.000008012 -0.000003970 41 1 0.000001259 0.000001780 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249804 RMS 0.000055275 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 16:33:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 300 Point Number: 170 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.800602 -0.266770 -1.155061 2 6 1.851692 -0.409557 0.670877 3 6 3.002893 -0.732456 1.391225 4 6 0.662225 -0.203752 1.367899 5 6 2.963735 -0.850968 2.771770 6 6 0.618794 -0.332266 2.750810 7 6 1.769022 -0.653852 3.454370 8 8 -1.363611 -0.239375 -2.168323 9 14 -2.642924 0.692476 -1.760763 10 1 -0.456049 0.036111 -1.960745 11 6 2.057590 -2.032696 -1.710484 12 6 3.536032 0.222115 -1.631681 13 6 -2.747851 1.066645 0.057559 14 6 -3.217500 0.116297 0.969521 15 6 -2.309669 2.296768 0.550896 16 6 -3.247928 0.388430 2.329503 17 6 -2.332367 2.573433 1.912209 18 6 -2.803535 1.618339 2.801633 19 1 -3.571148 -0.843186 0.609039 20 1 -1.948345 3.054904 -0.136527 21 1 -3.619815 -0.355414 3.023125 22 1 -1.987964 3.532693 2.277366 23 1 -2.828264 1.832220 3.863046 24 1 3.456879 0.894334 -2.487707 25 1 4.017599 0.781240 -0.829371 26 6 3.249070 -1.983848 -2.668723 27 6 4.281196 -1.056520 -2.030758 28 1 1.739238 -0.748078 4.532467 29 1 3.941080 -0.893208 0.873501 30 1 -0.242352 0.062368 0.830711 31 1 3.650648 -2.980604 -2.857500 32 1 2.933604 -1.570226 -3.630981 33 1 4.699243 -1.543739 -1.146223 34 1 2.285182 -2.654015 -0.842419 35 1 1.152741 -2.420424 -2.176878 36 1 3.865837 -1.098201 3.317278 37 1 -0.316537 -0.171207 3.271512 38 1 5.111618 -0.840809 -2.704879 39 8 -3.973122 -0.176474 -2.160165 40 1 -3.887553 -0.789696 -2.893888 41 1 -2.586940 1.979659 -2.487136 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.74298 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. Point Number171 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 16:33:32 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.797514 -0.268869 -1.153435 2 6 0 1.850443 -0.410424 0.672557 3 6 0 3.002786 -0.731852 1.391757 4 6 0 0.661650 -0.205081 1.370865 5 6 0 2.965435 -0.849447 2.772417 6 6 0 0.620046 -0.332697 2.753930 7 6 0 1.771377 -0.652858 3.456317 8 8 0 -1.366042 -0.240291 -2.171338 9 14 0 -2.643781 0.693181 -1.762639 10 1 0 -0.458278 0.032754 -1.961287 11 6 0 2.058640 -2.034343 -1.708315 12 6 0 3.531394 0.224259 -1.631499 13 6 0 -2.746740 1.066508 0.055967 14 6 0 -3.215170 0.115601 0.967982 15 6 0 -2.307977 2.296357 0.549451 16 6 0 -3.243780 0.386901 2.328162 17 6 0 -2.328928 2.572225 1.910957 18 6 0 -2.798833 1.616564 2.800429 19 1 0 -3.569199 -0.843710 0.607409 20 1 0 -1.947550 3.054886 -0.138005 21 1 0 -3.614680 -0.357387 3.021840 22 1 0 -1.984099 3.531285 2.276239 23 1 0 -2.822141 1.829798 3.862006 24 1 0 3.449930 0.896039 -2.487651 25 1 0 4.012131 0.784742 -0.829640 26 6 0 3.249210 -1.982807 -2.667551 27 6 0 4.279488 -1.052601 -2.030807 28 1 0 1.742961 -0.746380 4.534512 29 1 0 3.940471 -0.892150 0.872986 30 1 0 -0.243810 0.060013 0.834641 31 1 0 3.653191 -2.978597 -2.856288 32 1 0 2.931881 -1.570363 -3.629702 33 1 0 4.699604 -1.538456 -1.146508 34 1 0 2.288500 -2.654746 -0.840195 35 1 0 1.154460 -2.424631 -2.173876 36 1 0 3.868409 -1.095546 3.316993 37 1 0 -0.314769 -0.172072 3.275681 38 1 0 5.108750 -0.834985 -2.705740 39 8 0 -3.975540 -0.173477 -2.161875 40 1 0 -3.891094 -0.786879 -2.895577 41 1 0 -2.586563 1.980701 -2.488316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832235 0.000000 3 C 2.853951 1.395872 0.000000 4 C 2.768817 1.393926 2.399759 0.000000 5 C 4.136837 2.417717 1.386163 2.772540 0.000000 6 C 4.081422 2.419097 2.773498 1.389562 2.401712 7 C 4.625791 2.795415 2.405206 2.404393 1.390014 8 O 3.323406 4.296797 5.658969 4.081664 6.601021 9 Si 4.584951 5.229358 6.623040 4.642370 7.376296 10 H 2.414995 3.530402 4.879190 3.523357 5.908303 11 C 1.868950 2.889465 3.492612 3.844363 4.722628 12 C 1.864955 2.921831 3.214600 4.175399 4.568111 13 C 4.888367 4.867813 6.170533 3.868206 6.609003 14 C 5.456668 5.101413 6.289733 3.910867 6.510543 15 C 5.131790 4.963294 6.171202 3.968702 6.530431 16 C 6.161672 5.415521 6.414675 4.064387 6.346674 17 C 5.872805 5.281759 6.293939 4.116877 6.362407 18 C 6.349355 5.500209 6.415466 4.163770 6.269671 19 H 5.677379 5.437325 6.619569 4.346354 6.883947 20 H 5.109203 5.204819 6.417584 4.439820 6.917499 21 H 6.836124 5.948908 6.825558 4.586492 6.603199 22 H 6.364309 5.728227 6.620096 4.666917 6.628340 23 H 7.134442 6.084754 6.825977 4.741657 6.470054 24 H 2.422317 3.775198 4.230812 4.886218 5.563252 25 H 2.473756 2.891005 2.872880 4.128885 4.091572 26 C 2.708792 3.947817 4.254832 5.115133 5.564017 27 C 2.746673 3.690641 3.666987 5.037700 4.983871 28 H 5.708216 3.878030 3.385894 3.386871 2.147101 29 H 3.014486 2.154169 1.083545 3.386829 2.135499 30 H 2.868382 2.152552 3.387893 1.085205 3.857635 31 H 3.699442 4.722092 4.849409 5.874567 6.057112 32 H 3.018704 4.585237 5.091481 5.658942 6.442668 33 H 3.167653 3.563590 3.157941 4.941673 4.340513 34 H 2.455930 2.741768 3.031391 3.679169 4.094913 35 H 2.470249 3.555784 4.358388 4.211230 5.497877 36 H 4.995670 3.396265 2.141987 3.855340 1.082816 37 H 4.907971 3.394291 3.855995 2.140749 3.387012 38 H 3.700598 4.712718 4.608167 6.065657 5.882535 39 O 5.861246 6.483227 7.850930 5.829646 8.542909 40 H 5.971905 6.770417 8.118487 6.266458 8.896181 41 H 5.105155 5.949423 7.324871 5.497437 8.155350 6 7 8 9 10 6 C 0.000000 7 C 1.386151 0.000000 8 O 5.311435 6.456323 0.000000 9 Si 5.666073 6.967277 1.634327 0.000000 10 H 4.850733 5.898463 0.970932 2.291735 0.000000 11 C 4.987662 5.353918 3.893771 5.436460 3.266766 12 C 5.293216 5.454619 4.948950 6.194342 4.007857 13 C 4.535639 5.910328 2.928300 1.859382 3.221027 14 C 4.254346 5.625655 3.660773 2.848925 4.023423 15 C 4.510540 5.812820 3.837254 2.833495 3.853452 16 C 3.953258 5.244581 4.915767 4.145896 5.126774 17 C 4.224408 5.440753 5.050003 4.138266 4.994248 18 C 3.935799 5.144636 5.497206 4.658140 5.537201 19 H 4.734813 6.055943 3.597145 2.972467 4.128464 20 H 5.141163 6.363720 3.915455 2.949886 3.830871 21 H 4.243264 5.411624 5.660316 4.993753 5.911568 22 H 4.684028 5.744844 5.864104 4.980216 5.703023 23 H 4.213416 5.237230 6.542686 5.741109 6.536662 24 H 6.082122 6.367682 4.958315 6.140042 4.036882 25 H 5.059336 5.045503 5.636984 6.721610 4.672331 26 C 6.247225 6.438518 4.958138 6.535069 4.278640 27 C 6.066588 6.046400 5.705402 7.145022 4.860994 28 H 2.145354 1.082616 7.408809 7.808326 6.902747 29 H 3.856962 3.381690 6.152390 7.267198 5.313901 30 H 2.141060 3.382654 3.222654 3.592580 2.804275 31 H 6.904730 6.985647 5.758487 7.370881 5.174306 32 H 6.901243 7.238802 4.729488 6.300601 4.104482 33 H 5.771487 5.526735 6.287096 7.699684 5.453102 34 H 4.592753 4.768122 4.577904 6.032157 4.003035 35 H 5.380061 5.934546 3.335307 4.931176 2.947008 36 H 3.383909 2.147772 7.632346 8.450492 6.917624 37 H 1.082545 2.148439 5.547958 5.617617 5.242936 38 H 7.085814 7.010148 6.523970 7.957794 5.683220 39 O 6.731262 8.051145 2.610370 1.638312 3.529007 40 H 7.243865 8.510469 2.683126 2.242747 3.650879 41 H 6.566223 7.827256 2.554007 1.479050 2.932892 11 12 13 14 15 11 C 0.000000 12 C 2.697441 0.000000 13 C 5.984951 6.555295 0.000000 14 C 6.292685 7.230852 1.398363 0.000000 15 C 6.551321 6.568743 1.395912 2.398721 0.000000 16 C 7.090220 7.849098 2.423176 1.387268 2.772285 17 C 7.319176 7.239151 2.425436 2.776622 1.389331 18 C 7.566567 7.851896 2.799527 2.405014 2.402075 19 H 6.201028 7.521415 2.151618 1.084264 3.384385 20 H 6.664509 6.345218 2.151739 3.386660 1.085297 21 H 7.574503 8.547411 3.402528 2.145148 3.855196 22 H 7.949630 7.525124 3.403874 3.859271 2.147496 23 H 8.353567 8.551243 3.882554 3.386491 3.384533 24 H 3.336194 1.091292 6.700580 7.548115 6.658707 25 H 3.540542 1.090059 6.822465 7.477504 6.643090 26 C 1.529787 2.454419 7.257223 7.707699 7.716390 27 C 2.449487 1.532797 7.629753 8.156429 7.827385 28 H 6.382115 6.493099 6.595555 6.168161 6.445856 29 H 3.392493 2.772393 7.015885 7.226879 7.022418 30 H 4.019232 4.512316 2.807850 2.974869 3.056690 31 H 2.179920 3.431214 8.111918 8.448282 8.657928 32 H 2.160916 2.751890 7.265259 7.859224 7.737762 33 H 2.745219 2.169585 7.979964 8.357668 8.166288 34 H 1.091498 3.234133 6.324909 6.421425 6.897255 35 H 1.089318 3.600084 5.690308 5.951278 6.456989 36 H 5.423128 5.132547 7.685633 7.560543 7.570471 37 H 5.825919 6.247437 4.220796 3.717600 4.183103 38 H 3.425856 2.182670 8.541161 9.148087 8.683860 39 O 6.330865 7.536149 2.822469 3.233841 4.028912 40 H 6.193955 7.596947 3.668269 4.024727 4.886800 41 H 6.189256 6.422509 2.708280 3.977403 3.066802 16 17 18 19 20 16 C 0.000000 17 C 2.405547 0.000000 18 C 1.390355 1.387538 0.000000 19 H 2.140395 3.860845 3.384635 0.000000 20 H 3.857504 2.139312 3.380511 4.287709 0.000000 21 H 1.082922 3.386716 2.147349 2.463342 4.940400 22 H 3.387720 1.082652 2.145863 4.943493 2.461070 23 H 2.147652 2.145005 1.083031 4.277633 4.273855 24 H 8.261782 7.453359 8.217664 7.866022 6.270108 25 H 7.923272 7.135474 7.762639 7.886288 6.414804 26 C 8.528281 8.533854 8.912525 7.649418 7.667025 27 C 8.813191 8.505765 8.975964 8.282857 7.696113 28 H 5.569551 5.871666 5.405408 6.606864 7.064128 29 H 7.440898 7.237723 7.444924 7.514520 7.160306 30 H 3.367087 3.437641 3.579848 3.453485 3.580229 31 H 9.261388 9.451137 9.733579 8.289623 8.669503 32 H 8.801466 8.691148 9.183909 7.793919 7.575865 33 H 8.881311 8.697474 9.042070 8.481274 8.142514 34 H 7.063725 7.497379 7.574905 6.299844 7.144024 35 H 6.893298 7.334059 7.530172 5.705068 6.617578 36 H 7.332030 7.337333 7.216266 7.919803 7.936528 37 H 3.128793 3.667488 3.097685 4.261699 4.973176 38 H 9.828425 9.393723 9.942730 9.288910 8.456698 39 O 4.583658 5.180557 5.404937 2.878065 4.316378 40 H 5.392978 6.068501 6.278062 3.518203 5.112800 41 H 5.115720 4.446333 5.305514 4.304229 2.661987 21 22 23 24 25 21 H 0.000000 22 H 4.282112 0.000000 23 H 2.473413 2.472252 0.000000 24 H 9.046230 7.692064 8.973791 0.000000 25 H 8.620127 7.290045 8.355295 1.754269 0.000000 26 C 9.062237 9.068285 9.697029 2.891437 3.408709 27 C 9.398428 8.876665 9.667813 2.166580 2.211360 28 H 5.580664 6.106488 5.284801 7.410942 6.022258 29 H 7.872982 7.525717 7.878843 3.838246 2.390823 30 H 4.039903 4.142045 4.352570 5.037885 4.626889 31 H 9.707990 10.024990 10.496955 3.897436 4.289389 32 H 9.411258 9.223546 10.039699 2.766910 3.814945 33 H 9.375360 9.060318 9.644014 3.047477 2.443414 34 H 7.418942 8.138442 8.266830 4.083026 3.847218 35 H 7.349398 8.070130 8.387216 4.049011 4.502591 36 H 7.525198 7.532767 7.322441 6.151051 4.555293 37 H 3.314843 4.183348 3.261622 6.966335 6.040796 38 H 10.446603 9.705305 10.636513 2.407424 2.710321 39 O 5.199513 6.114569 6.452176 7.509168 8.154503 40 H 5.939418 7.002203 7.324929 7.542496 8.318597 41 H 6.073343 5.046608 6.356481 6.133168 6.908277 26 27 28 29 30 26 C 0.000000 27 C 1.527154 0.000000 28 H 7.461049 7.044939 0.000000 29 H 3.768658 2.927916 4.272829 0.000000 30 H 5.351603 5.468906 4.276280 4.291421 0.000000 31 H 1.091064 2.187036 7.953345 4.282905 6.167879 32 H 1.093865 2.154202 8.291373 4.663842 5.716074 33 H 2.148177 1.092949 6.453148 2.252188 5.560342 34 H 2.171105 2.819301 5.729480 2.961544 4.072786 35 H 2.197021 3.415954 6.940125 4.403831 4.144851 36 H 6.081563 5.363748 2.474227 2.453514 4.940418 37 H 7.162591 7.073991 2.479665 4.939486 2.453074 38 H 2.185600 1.091131 7.984838 3.765027 6.479601 39 O 7.465011 8.302742 8.824458 8.508237 4.791600 40 H 7.243353 8.220514 9.324721 8.691751 5.285303 41 H 7.056753 7.520166 8.689181 7.883768 4.496619 31 32 33 34 35 31 H 0.000000 32 H 1.761131 0.000000 33 H 2.468265 3.048297 0.000000 34 H 2.455991 3.061238 2.674576 0.000000 35 H 2.648815 2.451210 3.795898 1.765702 0.000000 36 H 6.457677 7.025603 4.561786 4.712688 6.267506 37 H 7.824470 7.757594 6.823980 5.466361 6.077032 38 H 2.595456 2.476539 1.758828 3.840000 4.294912 39 O 8.157723 7.198491 8.840377 6.865983 5.602207 40 H 7.856297 6.906937 8.799102 6.775020 5.353568 41 H 7.979009 6.660784 8.202021 6.926031 5.788011 36 37 38 39 40 36 H 0.000000 37 H 4.284097 0.000000 38 H 6.154645 8.101322 0.000000 39 O 9.612269 6.555017 9.124566 0.000000 40 H 9.944907 7.159085 9.001974 0.960058 0.000000 41 H 9.210406 6.558897 8.197147 2.583854 3.086610 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3610362 0.1939049 0.1398626 Leave Link 202 at Fri Mar 2 16:33:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.5823011343 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027532711 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.5795478633 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 393.307 Ang**2 GePol: Cavity volume = 494.724 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147670888 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.5647807745 Hartrees. Leave Link 301 at Fri Mar 2 16:33:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40834 LenP2D= 88012. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 16:33:36 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 16:33:37 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000070 0.000062 0.000027 Rot= 1.000000 0.000024 -0.000032 -0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18721917807 Leave Link 401 at Fri Mar 2 16:33:44 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 642. Iteration 1 A*A^-1 deviation from orthogonality is 7.53D-15 for 2475 2291. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-14 for 1359 1244. E= -1403.72447072845 DIIS: error= 9.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72447072845 IErMin= 1 ErrMin= 9.58D-05 ErrMax= 9.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.84D-04 OVMax= 8.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72448943066 Delta-E= -0.000018702216 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72448943066 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.08D-04 DE=-1.87D-05 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.07D+00 E= -1403.72449023850 Delta-E= -0.000000807841 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72449023850 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 4.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.455D+00 0.600D+00 Coeff: -0.547D-01 0.455D+00 0.600D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=5.07D-05 DE=-8.08D-07 OVMax= 9.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 1.08D+00 7.81D-01 E= -1403.72449038075 Delta-E= -0.000000142245 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72449038075 IErMin= 4 ErrMin= 6.77D-06 ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.910D-01 0.214D+00 0.875D+00 Coeff: 0.224D-02-0.910D-01 0.214D+00 0.875D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.41D-05 DE=-1.42D-07 OVMax= 3.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.08D+00 9.24D-01 1.00D+00 E= -1403.72449040212 Delta-E= -0.000000021373 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72449040212 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.563D-01 0.730D-01 0.377D+00 0.603D+00 Coeff: 0.288D-02-0.563D-01 0.730D-01 0.377D+00 0.603D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=2.74D-06 DE=-2.14D-08 OVMax= 9.54D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 1.08D+00 9.36D-01 1.04D+00 9.08D-01 E= -1403.72449040351 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72449040351 IErMin= 6 ErrMin= 4.42D-07 ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-03-0.890D-02-0.314D-02 0.137D-01 0.238D+00 0.760D+00 Coeff: 0.852D-03-0.890D-02-0.314D-02 0.137D-01 0.238D+00 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.69D-06 DE=-1.39D-09 OVMax= 4.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.08D+00 9.42D-01 1.05D+00 9.96D-01 CP: 1.00D+00 E= -1403.72449040357 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72449040357 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-04 0.407D-02-0.993D-02-0.431D-01 0.621D-02 0.284D+00 Coeff-Com: 0.759D+00 Coeff: -0.601D-04 0.407D-02-0.993D-02-0.431D-01 0.621D-02 0.284D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=7.12D-07 DE=-6.55D-11 OVMax= 2.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 1.08D+00 9.42D-01 1.05D+00 1.03D+00 CP: 1.09D+00 8.69D-01 E= -1403.72449040373 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72449040373 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.276D-02-0.479D-02-0.231D-01-0.160D-01 0.827D-01 Coeff-Com: 0.372D+00 0.587D+00 Coeff: -0.957D-04 0.276D-02-0.479D-02-0.231D-01-0.160D-01 0.827D-01 Coeff: 0.372D+00 0.587D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=1.34D-07 DE=-1.58D-10 OVMax= 3.54D-07 Error on total polarization charges = 0.00957 SCF Done: E(RM062X) = -1403.72449040 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790682666D+03 PE=-6.848093904898D+03 EE= 2.272013951053D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 16:46:50 2018, MaxMem= 3087007744 cpu: 9361.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:46:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48183520D+02 Leave Link 801 at Fri Mar 2 16:46:50 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:46:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:46:51 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:46:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:46:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40834 LenP2D= 88012. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 16:47:11 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:47:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 16:51:00 2018, MaxMem= 3087007744 cpu: 2740.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.46904927D+00-3.36025018D-01 3.63998279D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000250523 -0.000173763 0.000132969 2 6 -0.000040195 -0.000027353 0.000054373 3 6 -0.000003775 0.000019068 0.000017096 4 6 -0.000018470 -0.000041498 0.000094532 5 6 0.000053108 0.000047860 0.000020814 6 6 0.000039585 -0.000013573 0.000099031 7 6 0.000074700 0.000031127 0.000061620 8 8 -0.000085511 -0.000028851 -0.000125563 9 14 -0.000065287 0.000051610 -0.000140793 10 1 -0.000024001 -0.000015144 -0.000004598 11 6 0.000033461 -0.000051738 0.000069114 12 6 -0.000147897 0.000066262 0.000005559 13 6 0.000035456 -0.000004327 -0.000050167 14 6 0.000073579 -0.000021594 -0.000047179 15 6 0.000054294 -0.000012983 -0.000043991 16 6 0.000132256 -0.000049162 -0.000044699 17 6 0.000110652 -0.000039494 -0.000041661 18 6 0.000150587 -0.000057427 -0.000038445 19 1 0.000005171 -0.000001225 -0.000003823 20 1 0.000002130 -0.000000044 -0.000003598 21 1 0.000013681 -0.000005290 -0.000003885 22 1 0.000010272 -0.000004105 -0.000003452 23 1 0.000016440 -0.000006930 -0.000004718 24 1 -0.000018537 0.000002447 0.000001398 25 1 -0.000014892 0.000008478 -0.000000844 26 6 0.000004269 0.000032144 0.000037435 27 6 -0.000055969 0.000124879 -0.000001701 28 1 0.000009795 0.000004431 0.000005234 29 1 -0.000002029 0.000002715 -0.000001016 30 1 -0.000003090 -0.000006608 0.000010883 31 1 0.000005552 0.000009157 0.000003660 32 1 -0.000003833 -0.000001576 0.000004627 33 1 -0.000000330 0.000015981 -0.000002240 34 1 0.000008135 0.000000270 0.000004154 35 1 0.000008888 -0.000010287 0.000009193 36 1 0.000006414 0.000007050 -0.000000911 37 1 0.000004871 -0.000002403 0.000011133 38 1 -0.000010740 0.000014596 -0.000000916 39 8 -0.000099978 0.000127501 -0.000071883 40 1 -0.000009181 0.000007809 -0.000003989 41 1 0.000000941 0.000001992 -0.000002753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250523 RMS 0.000055520 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 16:51:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 300 Point Number: 171 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.797514 -0.268869 -1.153435 2 6 1.850443 -0.410424 0.672557 3 6 3.002786 -0.731852 1.391757 4 6 0.661650 -0.205081 1.370865 5 6 2.965435 -0.849447 2.772417 6 6 0.620046 -0.332697 2.753930 7 6 1.771377 -0.652858 3.456317 8 8 -1.366042 -0.240291 -2.171338 9 14 -2.643781 0.693181 -1.762639 10 1 -0.458278 0.032754 -1.961287 11 6 2.058640 -2.034343 -1.708315 12 6 3.531394 0.224259 -1.631499 13 6 -2.746740 1.066508 0.055967 14 6 -3.215170 0.115601 0.967982 15 6 -2.307977 2.296357 0.549451 16 6 -3.243780 0.386901 2.328162 17 6 -2.328928 2.572225 1.910957 18 6 -2.798833 1.616564 2.800429 19 1 -3.569199 -0.843710 0.607409 20 1 -1.947550 3.054886 -0.138005 21 1 -3.614680 -0.357387 3.021840 22 1 -1.984099 3.531285 2.276239 23 1 -2.822141 1.829798 3.862006 24 1 3.449930 0.896039 -2.487651 25 1 4.012131 0.784742 -0.829640 26 6 3.249210 -1.982807 -2.667551 27 6 4.279488 -1.052601 -2.030807 28 1 1.742961 -0.746380 4.534512 29 1 3.940471 -0.892150 0.872986 30 1 -0.243810 0.060013 0.834641 31 1 3.653191 -2.978597 -2.856288 32 1 2.931881 -1.570363 -3.629702 33 1 4.699604 -1.538456 -1.146508 34 1 2.288500 -2.654746 -0.840195 35 1 1.154460 -2.424631 -2.173876 36 1 3.868409 -1.095546 3.316993 37 1 -0.314769 -0.172072 3.275681 38 1 5.108750 -0.834985 -2.705740 39 8 -3.975540 -0.173477 -2.161875 40 1 -3.891094 -0.786879 -2.895577 41 1 -2.586563 1.980701 -2.488316 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.85943 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. Point Number172 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 16:51:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.794433 -0.270952 -1.151798 2 6 0 1.849189 -0.411278 0.674247 3 6 0 3.002661 -0.731261 1.392301 4 6 0 0.661071 -0.206382 1.373835 5 6 0 2.967103 -0.847954 2.773072 6 6 0 0.621280 -0.333117 2.757048 7 6 0 1.773700 -0.651882 3.458265 8 8 0 -1.368447 -0.241103 -2.174401 9 14 0 -2.644661 0.693902 -1.764525 10 1 0 -0.460505 0.029501 -1.961844 11 6 0 2.059679 -2.035969 -1.706125 12 6 0 3.526759 0.226390 -1.631304 13 6 0 -2.745631 1.066365 0.054367 14 6 0 -3.212855 0.114903 0.966428 15 6 0 -2.306252 2.295927 0.548002 16 6 0 -3.239622 0.385357 2.326807 17 6 0 -2.325429 2.570984 1.909702 18 6 0 -2.794081 1.614757 2.799217 19 1 0 -3.567295 -0.844224 0.605760 20 1 0 -1.946713 3.054848 -0.139482 21 1 0 -3.609544 -0.359371 3.020537 22 1 0 -1.980146 3.529832 2.275112 23 1 0 -2.815947 1.827335 3.860957 24 1 0 3.442994 0.897730 -2.487575 25 1 0 4.006676 0.788214 -0.829893 26 6 0 3.249326 -1.981769 -2.666366 27 6 0 4.277761 -1.048698 -2.030853 28 1 0 1.746642 -0.744713 4.536554 29 1 0 3.939843 -0.891118 0.872489 30 1 0 -0.245262 0.057704 0.838573 31 1 0 3.655699 -2.976593 -2.855056 32 1 0 2.930140 -1.570513 -3.628410 33 1 0 4.699944 -1.533185 -1.146794 34 1 0 2.291809 -2.655441 -0.837947 35 1 0 1.156172 -2.428820 -2.170843 36 1 0 3.870939 -1.092941 3.316717 37 1 0 -0.313020 -0.172919 3.279843 38 1 0 5.105856 -0.829189 -2.706604 39 8 0 -3.977931 -0.170542 -2.163568 40 1 0 -3.894585 -0.784127 -2.897243 41 1 0 -2.586306 1.981763 -2.489502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832248 0.000000 3 C 2.853794 1.395882 0.000000 4 C 2.769025 1.393927 2.399768 0.000000 5 C 4.136749 2.417743 1.386150 2.772592 0.000000 6 C 4.081572 2.419076 2.773451 1.389577 2.401708 7 C 4.625820 2.795414 2.405172 2.404425 1.390016 8 O 3.324217 4.300807 5.662879 4.087801 6.606266 9 Si 4.583878 5.231035 6.624869 4.646254 7.379635 10 H 2.414786 3.532414 4.880836 3.527084 5.910825 11 C 1.868936 2.889654 3.491665 3.845731 4.722076 12 C 1.865001 2.921717 3.214648 4.174964 4.567927 13 C 4.884202 4.866216 6.169635 3.868656 6.609940 14 C 5.450568 5.097698 6.287289 3.908517 6.510218 15 C 5.127748 4.961108 6.169382 3.968445 6.530176 16 C 6.154116 5.409397 6.409855 4.058782 6.343788 17 C 5.867081 5.277089 6.289759 4.113404 6.359673 18 C 6.341993 5.493658 6.409792 4.157684 6.265531 19 H 5.671488 5.434191 6.617834 4.344635 6.884447 20 H 5.107044 5.204331 6.416953 4.441428 6.918123 21 H 6.827822 5.941846 6.819876 4.579648 6.599412 22 H 6.359019 5.723542 6.615485 4.663434 6.624821 23 H 7.126439 6.077007 6.818863 4.734072 6.464081 24 H 2.422369 3.775028 4.230950 4.885555 5.563118 25 H 2.473758 2.890669 2.873151 4.127798 4.091346 26 C 2.708787 3.947977 4.254102 5.116081 5.563512 27 C 2.746734 3.690777 3.666692 5.038040 4.983555 28 H 5.708247 3.878029 3.385867 3.386895 2.147104 29 H 3.014155 2.154154 1.083544 3.386821 2.135485 30 H 2.868788 2.152597 3.387933 1.085213 3.857693 31 H 3.699445 4.722319 4.848506 5.875830 6.056491 32 H 3.018659 4.585318 5.090888 5.659681 6.442238 33 H 3.167846 3.563940 3.157665 4.942314 4.340233 34 H 2.455947 2.742064 3.030146 3.680921 4.094202 35 H 2.470268 3.556021 4.357432 4.212968 5.497354 36 H 4.995515 3.396289 2.141984 3.855390 1.082815 37 H 4.908198 3.394274 3.855944 2.140757 3.386990 38 H 3.700618 4.712821 4.608040 6.065805 5.882301 39 O 5.861224 6.485868 7.854125 5.833939 8.547678 40 H 5.972842 6.773884 8.122498 6.271354 8.901646 41 H 5.104415 5.950595 7.325671 5.500801 8.157349 6 7 8 9 10 6 C 0.000000 7 C 1.386142 0.000000 8 O 5.318521 6.462874 0.000000 9 Si 5.671487 6.972129 1.634306 0.000000 10 H 4.854862 5.901993 0.970961 2.291485 0.000000 11 C 4.988849 5.354288 3.897804 5.439341 3.268468 12 C 5.292683 5.454199 4.947378 6.190537 4.005783 13 C 4.538626 5.912973 2.928056 1.859380 3.219005 14 C 4.255306 5.626983 3.659697 2.848893 4.019639 15 C 4.512449 5.814225 3.837639 2.833511 3.852635 16 C 3.950680 5.243039 4.914734 4.145863 5.122758 17 C 4.223137 5.439464 5.050103 4.138272 4.992589 18 C 3.932007 5.141655 5.496683 4.658116 5.534105 19 H 4.736394 6.058053 3.595550 2.972430 4.124092 20 H 5.144199 6.365933 3.916449 2.949909 3.831780 21 H 4.239101 5.408926 5.658964 4.993716 5.906927 22 H 4.682099 5.742642 5.864494 4.980236 5.702054 23 H 4.207220 5.231973 6.542113 5.741086 6.533401 24 H 6.081375 6.367169 4.954290 6.133832 4.033301 25 H 5.058106 5.044636 5.635525 6.717345 4.670403 26 C 6.248048 6.438724 4.959413 6.535413 4.278364 27 C 6.066788 6.046338 5.705478 7.143355 4.859880 28 H 2.145343 1.082617 7.415815 7.813883 6.906525 29 H 3.856914 3.381662 6.154998 7.267863 5.314512 30 H 2.141071 3.382677 3.229371 3.596941 2.808818 31 H 6.905894 6.986001 5.760924 7.372675 5.174704 32 H 6.901888 7.238936 4.728565 6.299211 4.102921 33 H 5.771971 5.526858 6.288944 7.699658 5.453120 34 H 4.594328 4.768660 4.583952 6.037002 4.005907 35 H 5.381653 5.935124 3.340632 4.935871 2.949689 36 H 3.383910 2.147785 7.637353 8.453690 6.919862 37 H 1.082541 2.148404 5.555839 5.624373 5.247666 38 H 7.085831 7.010015 6.522705 7.954737 5.681231 39 O 6.737331 8.057168 2.610461 1.638325 3.528881 40 H 7.250341 8.517007 2.683048 2.242750 3.651009 41 H 6.570660 7.830816 2.554135 1.479048 2.934073 11 12 13 14 15 11 C 0.000000 12 C 2.697442 0.000000 13 C 5.984548 6.549040 0.000000 14 C 6.290342 7.223783 1.398368 0.000000 15 C 6.550402 6.561736 1.395905 2.398723 0.000000 16 C 7.085898 7.840652 2.423176 1.387261 2.772292 17 C 7.316242 7.230764 2.425431 2.776621 1.389335 18 C 7.562070 7.842838 2.799515 2.405005 2.402070 19 H 6.199025 7.515070 2.151632 1.084267 3.384393 20 H 6.664981 6.339133 2.151723 3.386655 1.085295 21 H 7.569175 8.538710 3.402533 2.145148 3.855204 22 H 7.946608 7.516570 3.403872 3.859270 2.147505 23 H 8.348009 8.541539 3.882544 3.386482 3.384530 24 H 3.336288 1.091290 6.692458 7.539448 6.650076 25 H 3.540423 1.090058 6.815639 7.470057 6.635123 26 C 1.529791 2.454443 7.254862 7.704090 7.713319 27 C 2.449498 1.532805 7.625593 8.151502 7.822163 28 H 6.382506 6.492637 6.599282 6.171009 6.448255 29 H 3.390421 2.772805 7.014031 7.223710 7.019704 30 H 4.021407 4.511862 2.807885 2.970896 3.056428 31 H 2.179930 3.431223 8.110936 8.446190 8.655930 32 H 2.160910 2.751954 7.261567 7.854270 7.733795 33 H 2.745294 2.169612 7.977282 8.354297 8.162182 34 H 1.091496 3.234111 6.326442 6.421207 6.897758 35 H 1.089320 3.600129 5.691393 5.949907 6.457843 36 H 5.422076 5.132447 7.686647 7.560614 7.570198 37 H 5.827567 6.246817 4.225768 3.720722 4.187019 38 H 3.425853 2.182674 8.535920 9.142397 8.677451 39 O 6.335756 7.534006 2.822718 3.234764 4.028721 40 H 6.199929 7.596058 3.668299 4.025042 4.886639 41 H 6.192014 6.417742 2.708248 3.977585 3.066523 16 17 18 19 20 16 C 0.000000 17 C 2.405555 0.000000 18 C 1.390360 1.387532 0.000000 19 H 2.140383 3.860848 3.384627 0.000000 20 H 3.857510 2.139324 3.380511 4.287708 0.000000 21 H 1.082923 3.386722 2.147357 2.463334 4.940407 22 H 3.387724 1.082651 2.145854 4.943495 2.461096 23 H 2.147654 2.144999 1.083033 4.277623 4.273859 24 H 8.252161 7.443825 8.207643 7.857944 6.262239 25 H 7.914284 7.125953 7.752672 7.879784 6.407585 26 C 8.522998 8.529118 8.906760 7.646380 7.664951 27 C 8.806632 8.498952 8.968530 8.278795 7.691583 28 H 5.569818 5.871623 5.404036 6.610520 7.067026 29 H 7.435667 7.232952 7.438913 7.512021 7.158650 30 H 3.359819 3.433801 3.572817 3.450156 3.582513 31 H 9.257422 9.447350 9.728873 8.288298 8.668312 32 H 8.795226 8.685833 9.177530 7.789246 7.572997 33 H 8.876002 8.691503 9.035538 8.478994 8.138966 34 H 7.061080 7.495598 7.571647 6.300309 7.145651 35 H 6.889953 7.332833 7.527052 5.703649 6.620041 36 H 7.329759 7.334781 7.212623 7.920762 7.936910 37 H 3.128090 3.668253 3.095553 4.265169 4.977873 38 H 9.821270 9.385918 9.934583 9.284155 8.450715 39 O 4.584495 5.180566 5.405371 2.879522 4.315775 40 H 5.393270 6.068422 6.278169 3.518772 5.112453 41 H 5.115874 4.446149 5.305508 4.304555 2.661425 21 22 23 24 25 21 H 0.000000 22 H 4.282113 0.000000 23 H 2.473415 2.472239 0.000000 24 H 9.036475 7.682552 8.963391 0.000000 25 H 8.611014 7.280080 8.344581 1.754321 0.000000 26 C 9.056331 9.063296 9.690344 2.891538 3.408669 27 C 9.391554 8.869367 9.659487 2.166567 2.211343 28 H 5.579921 6.105310 5.281012 7.410372 6.021327 29 H 7.867026 7.520533 7.871571 3.838863 2.392223 30 H 4.031539 4.138737 4.344517 5.037077 4.625625 31 H 9.703411 10.020725 10.491175 3.897520 4.289317 32 H 9.404405 9.218243 10.032623 2.767084 3.815000 33 H 9.369742 9.053573 9.636352 3.047452 2.443346 34 H 7.415241 8.136237 8.262213 4.083079 3.847025 35 H 7.344732 8.068987 8.383031 4.049174 4.502536 36 H 7.522198 7.529287 7.317012 6.151074 4.555386 37 H 3.311958 4.183199 3.256279 6.965418 6.039328 38 H 10.439304 9.696906 10.627556 2.407350 2.710394 39 O 5.200607 6.114393 6.452645 7.504420 8.151801 40 H 5.939847 7.002041 7.325057 7.539001 8.317218 41 H 6.073587 5.046335 6.356487 6.125977 6.902629 26 27 28 29 30 26 C 0.000000 27 C 1.527147 0.000000 28 H 7.461262 7.044843 0.000000 29 H 3.766939 2.927186 4.272813 0.000000 30 H 5.353148 5.469504 4.276286 4.291447 0.000000 31 H 1.091062 2.187019 7.953721 4.280717 6.169874 32 H 1.093865 2.154197 8.291517 4.662529 5.717360 33 H 2.148166 1.092944 6.453226 2.251113 5.561265 34 H 2.171126 2.819336 5.730039 2.958791 4.075366 35 H 2.196973 3.415941 6.940753 4.401729 4.147698 36 H 6.080600 5.363205 2.474248 2.453513 4.940475 37 H 7.163773 7.074302 2.479613 4.939434 2.453075 38 H 2.185580 1.091130 7.984660 3.764749 6.479917 39 O 7.467703 8.303326 8.831311 8.510465 4.795598 40 H 7.247283 8.222400 9.332006 8.694859 5.289853 41 H 7.056591 7.517278 8.693307 7.883341 4.500953 31 32 33 34 35 31 H 0.000000 32 H 1.761128 0.000000 33 H 2.468204 3.048281 0.000000 34 H 2.456026 3.061245 2.674689 0.000000 35 H 2.648742 2.451154 3.795939 1.765684 0.000000 36 H 6.456411 7.024811 4.561140 4.711294 6.266406 37 H 7.826129 7.758564 6.824606 5.468477 6.079275 38 H 2.595445 2.476495 1.758801 3.840044 4.294864 39 O 8.162376 7.199106 8.842858 6.873255 5.608823 40 H 7.862281 6.908681 8.802901 6.783361 5.361233 41 H 7.980073 6.659351 8.200437 6.930174 5.793180 36 37 38 39 40 36 H 0.000000 37 H 4.284077 0.000000 38 H 6.154265 8.101386 0.000000 39 O 9.617126 6.562187 9.123809 0.000000 40 H 9.950478 7.166419 9.002572 0.960058 0.000000 41 H 9.212058 6.564741 8.192554 2.583655 3.086745 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3607523 0.1940802 0.1399081 Leave Link 202 at Fri Mar 2 16:51:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.6663815067 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027537468 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.6636277599 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 393.388 Ang**2 GePol: Cavity volume = 494.780 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147660220 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.6488617380 Hartrees. Leave Link 301 at Fri Mar 2 16:51:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40838 LenP2D= 88014. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 16:51:04 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 16:51:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000069 0.000062 0.000028 Rot= 1.000000 0.000022 -0.000031 -0.000033 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18722492472 Leave Link 401 at Fri Mar 2 16:51:12 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 8.33D-15 for 1301 47. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 7.66D-14 for 1360 1246. E= -1403.72448997562 DIIS: error= 9.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72448997562 IErMin= 1 ErrMin= 9.48D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.86D-04 OVMax= 8.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72450853820 Delta-E= -0.000018562586 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72450853820 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.04D-04 DE=-1.86D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.07D+00 E= -1403.72450934218 Delta-E= -0.000000803978 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72450934218 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.454D+00 0.601D+00 Coeff: -0.545D-01 0.454D+00 0.601D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=5.06D-05 DE=-8.04D-07 OVMax= 9.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 1.08D+00 7.83D-01 E= -1403.72450948230 Delta-E= -0.000000140120 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72450948230 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.915D-01 0.216D+00 0.874D+00 Coeff: 0.228D-02-0.915D-01 0.216D+00 0.874D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.41D-05 DE=-1.40D-07 OVMax= 3.52D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.08D+00 9.27D-01 1.00D+00 E= -1403.72450950358 Delta-E= -0.000000021282 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72450950358 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.563D-01 0.734D-01 0.375D+00 0.605D+00 Coeff: 0.288D-02-0.563D-01 0.734D-01 0.375D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=2.75D-06 DE=-2.13D-08 OVMax= 9.46D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.08D+00 9.39D-01 1.04D+00 9.09D-01 E= -1403.72450950484 Delta-E= -0.000000001260 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72450950484 IErMin= 6 ErrMin= 4.40D-07 ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.882D-02-0.324D-02 0.131D-01 0.239D+00 0.759D+00 Coeff: 0.848D-03-0.882D-02-0.324D-02 0.131D-01 0.239D+00 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.68D-06 DE=-1.26D-09 OVMax= 4.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.08D+00 9.45D-01 1.05D+00 9.98D-01 CP: 1.00D+00 E= -1403.72450950509 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72450950509 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-04 0.407D-02-0.998D-02-0.429D-01 0.678D-02 0.283D+00 Coeff-Com: 0.759D+00 Coeff: -0.605D-04 0.407D-02-0.998D-02-0.429D-01 0.678D-02 0.283D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.02D-07 DE=-2.50D-10 OVMax= 2.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 1.00D+00 1.08D+00 9.46D-01 1.05D+00 1.03D+00 CP: 1.09D+00 8.71D-01 E= -1403.72450950523 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72450950523 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04 0.276D-02-0.482D-02-0.230D-01-0.159D-01 0.825D-01 Coeff-Com: 0.372D+00 0.586D+00 Coeff: -0.958D-04 0.276D-02-0.482D-02-0.230D-01-0.159D-01 0.825D-01 Coeff: 0.372D+00 0.586D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=1.33D-07 DE=-1.40D-10 OVMax= 3.52D-07 Error on total polarization charges = 0.00956 SCF Done: E(RM062X) = -1403.72450951 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790646434D+03 PE=-6.848261264192D+03 EE= 2.272097246515D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 17:04:20 2018, MaxMem= 3087007744 cpu: 9389.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:04:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48634261D+02 Leave Link 801 at Fri Mar 2 17:04:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:04:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:04:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:04:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:04:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40838 LenP2D= 88014. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 371 Leave Link 701 at Fri Mar 2 17:04:44 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:04:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:08:34 2018, MaxMem= 3087007744 cpu: 2747.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.47169269D+00-3.36230257D-01 3.66292101D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251231 -0.000173546 0.000134718 2 6 -0.000040531 -0.000027046 0.000054877 3 6 -0.000004341 0.000018691 0.000017581 4 6 -0.000018788 -0.000040779 0.000095106 5 6 0.000052377 0.000047239 0.000021152 6 6 0.000039116 -0.000013225 0.000099421 7 6 0.000074060 0.000030751 0.000062005 8 8 -0.000084772 -0.000024682 -0.000128196 9 14 -0.000067185 0.000053246 -0.000142161 10 1 -0.000024020 -0.000014940 -0.000004626 11 6 0.000033389 -0.000051418 0.000070214 12 6 -0.000148449 0.000066296 0.000005987 13 6 0.000035655 -0.000004370 -0.000050700 14 6 0.000073266 -0.000021745 -0.000047749 15 6 0.000055655 -0.000013718 -0.000044255 16 6 0.000133153 -0.000049781 -0.000045418 17 6 0.000113213 -0.000040754 -0.000042107 18 6 0.000152712 -0.000058720 -0.000038793 19 1 0.000005064 -0.000001164 -0.000003855 20 1 0.000002272 -0.000000067 -0.000003641 21 1 0.000013707 -0.000005398 -0.000003902 22 1 0.000010554 -0.000004277 -0.000003501 23 1 0.000016700 -0.000007107 -0.000004820 24 1 -0.000018569 0.000002503 0.000001429 25 1 -0.000014962 0.000008445 -0.000000843 26 6 0.000003708 0.000032211 0.000038064 27 6 -0.000056841 0.000124909 -0.000001576 28 1 0.000009729 0.000004368 0.000005276 29 1 -0.000002051 0.000002643 -0.000000971 30 1 -0.000003154 -0.000006449 0.000010740 31 1 0.000005500 0.000009171 0.000003730 32 1 -0.000003864 -0.000001630 0.000004725 33 1 -0.000000431 0.000016065 -0.000002334 34 1 0.000008179 0.000000339 0.000004289 35 1 0.000008791 -0.000010307 0.000009315 36 1 0.000006382 0.000006930 -0.000000857 37 1 0.000004880 -0.000002427 0.000011084 38 1 -0.000010829 0.000014586 -0.000000959 39 8 -0.000099562 0.000125356 -0.000071635 40 1 -0.000009107 0.000007635 -0.000003989 41 1 0.000000625 0.000002168 -0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251231 RMS 0.000055799 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:08:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 300 Point Number: 172 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.794433 -0.270952 -1.151798 2 6 1.849189 -0.411278 0.674247 3 6 3.002661 -0.731261 1.392301 4 6 0.661071 -0.206382 1.373835 5 6 2.967103 -0.847954 2.773072 6 6 0.621280 -0.333117 2.757048 7 6 1.773700 -0.651882 3.458265 8 8 -1.368447 -0.241103 -2.174401 9 14 -2.644661 0.693902 -1.764525 10 1 -0.460505 0.029501 -1.961844 11 6 2.059679 -2.035969 -1.706125 12 6 3.526759 0.226390 -1.631304 13 6 -2.745631 1.066365 0.054367 14 6 -3.212855 0.114903 0.966428 15 6 -2.306252 2.295927 0.548002 16 6 -3.239622 0.385357 2.326807 17 6 -2.325429 2.570984 1.909702 18 6 -2.794081 1.614757 2.799217 19 1 -3.567295 -0.844224 0.605760 20 1 -1.946713 3.054848 -0.139482 21 1 -3.609544 -0.359371 3.020537 22 1 -1.980146 3.529832 2.275112 23 1 -2.815947 1.827335 3.860957 24 1 3.442994 0.897730 -2.487575 25 1 4.006676 0.788214 -0.829893 26 6 3.249326 -1.981769 -2.666366 27 6 4.277761 -1.048698 -2.030853 28 1 1.746642 -0.744713 4.536554 29 1 3.939843 -0.891118 0.872489 30 1 -0.245262 0.057704 0.838573 31 1 3.655699 -2.976593 -2.855056 32 1 2.930140 -1.570513 -3.628410 33 1 4.699944 -1.533185 -1.146794 34 1 2.291809 -2.655441 -0.837947 35 1 1.156172 -2.428820 -2.170843 36 1 3.870939 -1.092941 3.316717 37 1 -0.313020 -0.172919 3.279843 38 1 5.105856 -0.829189 -2.706604 39 8 -3.977931 -0.170542 -2.163568 40 1 -3.894585 -0.784127 -2.897243 41 1 -2.586306 1.981763 -2.489502 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 19.97588 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. Point Number173 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:08:34 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.791359 -0.273022 -1.150150 2 6 0 1.847932 -0.412118 0.675947 3 6 0 3.002519 -0.730683 1.392857 4 6 0 0.660487 -0.207654 1.376805 5 6 0 2.968740 -0.846487 2.773734 6 6 0 0.622494 -0.333524 2.760162 7 6 0 1.775990 -0.650921 3.460212 8 8 0 -1.370827 -0.241811 -2.177509 9 14 0 -2.645563 0.694639 -1.766422 10 1 0 -0.462727 0.026348 -1.962410 11 6 0 2.060713 -2.037580 -1.703913 12 6 0 3.522128 0.228509 -1.631099 13 6 0 -2.744525 1.066218 0.052759 14 6 0 -3.210562 0.114206 0.964860 15 6 0 -2.304491 2.295475 0.546551 16 6 0 -3.235461 0.383801 2.325438 17 6 0 -2.321868 2.569709 1.908445 18 6 0 -2.789284 1.612920 2.797997 19 1 0 -3.565445 -0.844723 0.604092 20 1 0 -1.945828 3.054786 -0.140957 21 1 0 -3.604418 -0.361362 3.019216 22 1 0 -1.976101 3.528331 2.273989 23 1 0 -2.809688 1.824831 3.859901 24 1 0 3.436068 0.899411 -2.487482 25 1 0 4.001232 0.791662 -0.830133 26 6 0 3.249422 -1.980736 -2.665165 27 6 0 4.276017 -1.044807 -2.030897 28 1 0 1.750277 -0.743075 4.538592 29 1 0 3.939198 -0.890114 0.872012 30 1 0 -0.246706 0.055442 0.842499 31 1 0 3.658179 -2.974591 -2.853802 32 1 0 2.928381 -1.570681 -3.627105 33 1 0 4.700264 -1.527920 -1.147082 34 1 0 2.295119 -2.656104 -0.835671 35 1 0 1.157884 -2.433001 -2.167772 36 1 0 3.873426 -1.090385 3.316452 37 1 0 -0.311292 -0.173748 3.283994 38 1 0 5.102935 -0.823419 -2.707473 39 8 0 -3.980297 -0.167668 -2.165247 40 1 0 -3.898026 -0.781439 -2.898887 41 1 0 -2.586167 1.982847 -2.490695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832260 0.000000 3 C 2.853638 1.395892 0.000000 4 C 2.769232 1.393927 2.399777 0.000000 5 C 4.136660 2.417768 1.386137 2.772643 0.000000 6 C 4.081721 2.419055 2.773406 1.389591 2.401705 7 C 4.625849 2.795413 2.405139 2.404457 1.390018 8 O 3.325035 4.304837 5.666804 4.093965 6.611526 9 Si 4.582842 5.232741 6.626720 4.650159 7.382987 10 H 2.414600 3.534448 4.882504 3.530825 5.913364 11 C 1.868923 2.889833 3.490696 3.847087 4.721497 12 C 1.865049 2.921608 3.214708 4.174531 4.567758 13 C 4.880041 4.864617 6.168731 3.869103 6.610866 14 C 5.444486 5.094001 6.284855 3.906189 6.509895 15 C 5.123667 4.958873 6.167514 3.968132 6.529873 16 C 6.146548 5.403258 6.405012 4.053164 6.340874 17 C 5.861293 5.272341 6.285501 4.109846 6.356859 18 C 6.334582 5.487044 6.404052 4.151530 6.261319 19 H 5.665647 5.431111 6.616140 4.342977 6.884978 20 H 5.104835 5.203784 6.416269 4.442972 6.918695 21 H 6.819518 5.934780 6.814181 4.572807 6.595606 22 H 6.353642 5.718750 6.610768 4.659842 6.621196 23 H 7.118373 6.069178 6.811660 4.726402 6.458013 24 H 2.422420 3.774859 4.231099 4.884890 5.562998 25 H 2.473762 2.890339 2.873438 4.126716 4.091141 26 C 2.708783 3.948135 4.253367 5.117023 5.562997 27 C 2.746797 3.690921 3.666410 5.038384 4.983251 28 H 5.708277 3.878028 3.385841 3.386919 2.147107 29 H 3.013827 2.154139 1.083542 3.386814 2.135472 30 H 2.869189 2.152641 3.387972 1.085220 3.857751 31 H 3.699449 4.722541 4.847589 5.877085 6.055850 32 H 3.018616 4.585400 5.090295 5.660415 6.441803 33 H 3.168045 3.564302 3.157406 4.942965 4.339968 34 H 2.455962 2.742341 3.028860 3.682658 4.093444 35 H 2.470295 3.556244 4.356448 4.214688 5.496791 36 H 4.995360 3.396313 2.141981 3.855441 1.082814 37 H 4.908424 3.394257 3.855894 2.140765 3.386968 38 H 3.700639 4.712933 4.607933 6.065957 5.882088 39 O 5.861189 6.488481 7.857277 5.838202 8.552394 40 H 5.973748 6.777305 8.126448 6.276210 8.907038 41 H 5.103797 5.951866 7.326571 5.504236 8.159433 6 7 8 9 10 6 C 0.000000 7 C 1.386132 0.000000 8 O 5.325629 6.469445 0.000000 9 Si 5.676908 6.976988 1.634283 0.000000 10 H 4.859002 5.905537 0.970990 2.291244 0.000000 11 C 4.990014 5.354631 3.901865 5.442239 3.270225 12 C 5.292157 5.453791 4.945784 6.186761 4.003712 13 C 4.541600 5.915603 2.927811 1.859377 3.216961 14 C 4.256276 5.628312 3.658668 2.848865 4.015872 15 C 4.514305 5.815582 3.837974 2.833523 3.851742 16 C 3.948083 5.241469 4.913734 4.145832 5.118737 17 C 4.221783 5.438095 5.050162 4.138274 4.990852 18 C 3.928143 5.138602 5.496153 4.658092 5.530963 19 H 4.738016 6.060190 3.594044 2.972399 4.119776 20 H 5.147175 6.368093 3.917361 2.949925 3.832586 21 H 4.234934 5.406210 5.657664 4.993684 5.902300 22 H 4.680063 5.740336 5.864823 4.980252 5.700987 23 H 4.200928 5.226618 6.541532 5.741061 6.530089 24 H 6.080632 6.366666 4.950223 6.127650 4.029707 25 H 5.056890 5.043789 5.634049 6.713117 4.668478 26 C 6.248859 6.438917 4.960683 6.535765 4.278119 27 C 6.066993 6.046285 5.705536 7.141701 4.858782 28 H 2.145330 1.082617 7.422841 7.819440 6.910314 29 H 3.856867 3.381635 6.157616 7.268552 5.315148 30 H 2.141083 3.382701 3.236117 3.601327 2.813365 31 H 6.907041 6.986333 5.763364 7.374470 5.175141 32 H 6.902525 7.239062 4.727623 6.297830 4.101381 33 H 5.772464 5.526994 6.290788 7.699645 5.453163 34 H 4.595874 4.769157 4.590043 6.041863 4.008841 35 H 5.383213 5.935660 3.346011 4.940590 2.952449 36 H 3.383912 2.147798 7.642374 8.456899 6.922117 37 H 1.082536 2.148369 5.563745 5.631130 5.252402 38 H 7.085858 7.009897 6.521405 7.951685 5.679244 39 O 6.743355 8.063135 2.610552 1.638337 3.528751 40 H 7.256759 8.523475 2.682968 2.242754 3.651135 41 H 6.575149 7.834439 2.554259 1.479047 2.935297 11 12 13 14 15 11 C 0.000000 12 C 2.697443 0.000000 13 C 5.984127 6.542788 0.000000 14 C 6.287994 7.216730 1.398373 0.000000 15 C 6.549424 6.554693 1.395899 2.398725 0.000000 16 C 7.081541 7.832197 2.423176 1.387254 2.772299 17 C 7.313225 7.222318 2.425427 2.776621 1.389338 18 C 7.557500 7.833735 2.799503 2.404997 2.402065 19 H 6.197051 7.508768 2.151645 1.084270 3.384400 20 H 6.665388 6.333002 2.151708 3.386650 1.085293 21 H 7.563819 8.530008 3.402539 2.145150 3.855213 22 H 7.943484 7.507933 3.403871 3.859270 2.147514 23 H 8.342365 8.531777 3.882534 3.386473 3.384526 24 H 3.336390 1.091287 6.684338 7.530797 6.641413 25 H 3.540299 1.090058 6.808827 7.462635 6.627131 26 C 1.529794 2.454471 7.252479 7.700472 7.710192 27 C 2.449508 1.532815 7.621421 8.146578 7.816893 28 H 6.382866 6.492189 6.602991 6.173850 6.450607 29 H 3.388329 2.773234 7.012173 7.220550 7.016948 30 H 4.023573 4.511402 2.807928 2.966963 3.056110 31 H 2.179939 3.431234 8.109923 8.444078 8.653868 32 H 2.160905 2.752029 7.257858 7.849306 7.729781 33 H 2.745368 2.169636 7.974588 8.350931 8.158023 34 H 1.091495 3.234077 6.327954 6.420985 6.898194 35 H 1.089322 3.600181 5.692459 5.948527 6.458644 36 H 5.420994 5.132363 7.687647 7.560682 7.569879 37 H 5.829193 6.246203 4.230723 3.723851 4.190883 38 H 3.425848 2.182678 8.530665 9.136706 8.670994 39 O 6.340599 7.531843 2.822969 3.235663 4.028554 40 H 6.205838 7.595128 3.668325 4.025335 4.886491 41 H 6.194865 6.413102 2.708218 3.977757 3.066259 16 17 18 19 20 16 C 0.000000 17 C 2.405562 0.000000 18 C 1.390366 1.387526 0.000000 19 H 2.140373 3.860851 3.384620 0.000000 20 H 3.857515 2.139335 3.380510 4.287707 0.000000 21 H 1.082925 3.386728 2.147364 2.463327 4.940414 22 H 3.387728 1.082651 2.145846 4.943498 2.461122 23 H 2.147656 2.144992 1.083034 4.277614 4.273863 24 H 8.242533 7.434238 8.197585 7.849905 6.254329 25 H 7.905296 7.116380 7.742668 7.873332 6.400330 26 C 8.517680 8.524303 8.900926 7.643362 7.662815 27 C 8.800050 8.492069 8.961039 8.274764 7.686995 28 H 5.570053 5.871507 5.402592 6.614192 7.069875 29 H 7.430413 7.228106 7.432837 7.509561 7.156946 30 H 3.352549 3.429880 3.565728 3.446906 3.584726 31 H 9.253410 9.443475 9.724087 8.286984 8.667053 32 H 8.788954 8.680453 9.171093 7.784588 7.570078 33 H 8.870671 8.685456 9.028946 8.476752 8.135356 34 H 7.058395 7.493721 7.568306 6.300811 7.147203 35 H 6.886566 7.331530 7.523860 5.702253 6.622448 36 H 7.327456 7.332152 7.208908 7.921746 7.937244 37 H 3.127372 3.668939 3.093351 4.268676 4.982512 38 H 9.814093 9.378045 9.926383 9.279425 8.444675 39 O 4.585319 5.180597 5.405811 2.880927 4.315209 40 H 5.393547 6.068352 6.278276 3.519300 5.112130 41 H 5.116021 4.445975 5.305503 4.304863 2.660894 21 22 23 24 25 21 H 0.000000 22 H 4.282114 0.000000 23 H 2.473417 2.472225 0.000000 24 H 9.026722 7.672965 8.952940 0.000000 25 H 8.601911 7.270037 8.333816 1.754373 0.000000 26 C 9.050397 9.058209 9.683576 2.891652 3.408628 27 C 9.384668 8.861976 9.651090 2.166556 2.211325 28 H 5.579155 6.104035 5.277125 7.409816 6.020418 29 H 7.861056 7.515248 7.864214 3.839497 2.393641 30 H 4.023189 4.135327 4.336396 5.036256 4.624359 31 H 9.698795 10.016354 10.485302 3.897617 4.289240 32 H 9.397526 9.212859 10.025477 2.767281 3.815066 33 H 9.364115 9.046726 9.628613 3.047425 2.443268 34 H 7.411513 8.133912 8.257495 4.083127 3.846809 35 H 7.340031 8.067749 8.378759 4.049358 4.502483 36 H 7.519174 7.525705 7.311486 6.151115 4.555503 37 H 3.309076 4.182952 3.250842 6.964503 6.037874 38 H 10.431992 9.688418 10.618532 2.407277 2.710469 39 O 5.201678 6.114247 6.453122 7.499664 8.149089 40 H 5.940253 7.001896 7.325185 7.535479 8.315808 41 H 6.073819 5.046079 6.356493 6.118918 6.897117 26 27 28 29 30 26 C 0.000000 27 C 1.527139 0.000000 28 H 7.461459 7.044757 0.000000 29 H 3.765218 2.926476 4.272798 0.000000 30 H 5.354684 5.470098 4.276293 4.291473 0.000000 31 H 1.091061 2.186999 7.954071 4.278517 6.171861 32 H 1.093865 2.154193 8.291651 4.661221 5.718637 33 H 2.148153 1.092938 6.453316 2.250057 5.562192 34 H 2.171145 2.819362 5.730552 2.955993 4.077941 35 H 2.196924 3.415929 6.941333 4.399601 4.150537 36 H 6.079626 5.362677 2.474270 2.453512 4.940532 37 H 7.164941 7.074617 2.479560 4.939382 2.453079 38 H 2.185561 1.091128 7.984500 3.764498 6.480228 39 O 7.470340 8.303863 8.838101 8.512653 4.799584 40 H 7.251135 8.224217 9.339213 8.697906 5.294381 41 H 7.056524 7.514497 8.697487 7.883026 4.505347 31 32 33 34 35 31 H 0.000000 32 H 1.761126 0.000000 33 H 2.468136 3.048264 0.000000 34 H 2.456058 3.061253 2.674790 0.000000 35 H 2.648666 2.451103 3.795977 1.765665 0.000000 36 H 6.455122 7.024015 4.560508 4.709847 6.265262 37 H 7.827768 7.759522 6.825240 5.470566 6.081484 38 H 2.595433 2.476451 1.758774 3.840079 4.294817 39 O 8.166960 7.199674 8.845286 6.880474 5.615393 40 H 7.868175 6.910357 8.806625 6.791632 5.368837 41 H 7.981222 6.658020 8.198955 6.934401 5.798441 36 37 38 39 40 36 H 0.000000 37 H 4.284057 0.000000 38 H 6.153913 8.101457 0.000000 39 O 9.621923 6.569312 9.122999 0.000000 40 H 9.955971 7.173699 9.003093 0.960058 0.000000 41 H 9.213797 6.570616 8.188065 2.583453 3.086887 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3604696 0.1942568 0.1399543 Leave Link 202 at Fri Mar 2 17:08:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.7526040437 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027542290 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.7498498147 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 393.468 Ang**2 GePol: Cavity volume = 494.836 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147649263 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.7350848884 Hartrees. Leave Link 301 at Fri Mar 2 17:08:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40842 LenP2D= 88021. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 17:08:37 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:08:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000069 0.000061 0.000028 Rot= 1.000000 0.000020 -0.000030 -0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18723021253 Leave Link 401 at Fri Mar 2 17:08:45 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2313. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2521 904. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-14 for 1233 1171. E= -1403.72450929566 DIIS: error= 9.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72450929566 IErMin= 1 ErrMin= 9.39D-05 ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.86D-04 OVMax= 8.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72452774248 Delta-E= -0.000018446814 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72452774248 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-01 0.109D+01 Coeff: -0.942D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.01D-04 DE=-1.84D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.07D+00 E= -1403.72452854375 Delta-E= -0.000000801270 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72452854375 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.452D+00 0.602D+00 Coeff: -0.544D-01 0.452D+00 0.602D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=5.04D-05 DE=-8.01D-07 OVMax= 9.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.08D+00 7.85D-01 E= -1403.72452868176 Delta-E= -0.000000138012 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72452868176 IErMin= 4 ErrMin= 6.88D-06 ErrMax= 6.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-02-0.920D-01 0.217D+00 0.873D+00 Coeff: 0.231D-02-0.920D-01 0.217D+00 0.873D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.41D-05 DE=-1.38D-07 OVMax= 3.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.08D+00 9.31D-01 9.99D-01 E= -1403.72452870305 Delta-E= -0.000000021287 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72452870305 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.564D-01 0.737D-01 0.374D+00 0.606D+00 Coeff: 0.289D-02-0.564D-01 0.737D-01 0.374D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=2.77D-06 DE=-2.13D-08 OVMax= 9.39D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.08D+00 9.42D-01 1.03D+00 9.11D-01 E= -1403.72452870438 Delta-E= -0.000000001331 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72452870438 IErMin= 6 ErrMin= 4.39D-07 ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-03-0.876D-02-0.331D-02 0.127D-01 0.240D+00 0.758D+00 Coeff: 0.845D-03-0.876D-02-0.331D-02 0.127D-01 0.240D+00 0.758D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=1.67D-06 DE=-1.33D-09 OVMax= 4.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.08D+00 9.48D-01 1.04D+00 1.00D+00 CP: 9.98D-01 E= -1403.72452870461 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72452870461 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-04 0.407D-02-0.100D-01-0.427D-01 0.731D-02 0.283D+00 Coeff-Com: 0.759D+00 Coeff: -0.608D-04 0.407D-02-0.100D-01-0.427D-01 0.731D-02 0.283D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=6.94D-07 DE=-2.36D-10 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.05D-09 CP: 1.00D+00 1.08D+00 9.49D-01 1.05D+00 1.04D+00 CP: 1.09D+00 8.73D-01 E= -1403.72452870455 Delta-E= 0.000000000061 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72452870461 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-04 0.276D-02-0.484D-02-0.229D-01-0.158D-01 0.823D-01 Coeff-Com: 0.373D+00 0.585D+00 Coeff: -0.960D-04 0.276D-02-0.484D-02-0.229D-01-0.158D-01 0.823D-01 Coeff: 0.373D+00 0.585D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.32D-07 DE= 6.14D-11 OVMax= 3.51D-07 Error on total polarization charges = 0.00956 SCF Done: E(RM062X) = -1403.72452870 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790606371D+03 PE=-6.848432896489D+03 EE= 2.272182676525D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.27 (included in total energy above) Leave Link 502 at Fri Mar 2 17:21:53 2018, MaxMem= 3087007744 cpu: 9375.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:21:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49124789D+02 Leave Link 801 at Fri Mar 2 17:21:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:21:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:21:54 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:21:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:21:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40842 LenP2D= 88021. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 17:22:14 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:22:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:26:03 2018, MaxMem= 3087007744 cpu: 2746.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.47429310D+00-3.36461431D-01 3.68611867D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251926 -0.000173777 0.000136419 2 6 -0.000040930 -0.000026737 0.000055326 3 6 -0.000004843 0.000018320 0.000018112 4 6 -0.000019033 -0.000040056 0.000095709 5 6 0.000051626 0.000046658 0.000021535 6 6 0.000038609 -0.000012841 0.000099760 7 6 0.000073376 0.000030431 0.000062390 8 8 -0.000083463 -0.000020425 -0.000130712 9 14 -0.000069099 0.000054981 -0.000143504 10 1 -0.000024544 -0.000014879 -0.000004826 11 6 0.000033329 -0.000051388 0.000071418 12 6 -0.000149152 0.000066420 0.000006326 13 6 0.000035805 -0.000004369 -0.000051242 14 6 0.000072831 -0.000021854 -0.000048361 15 6 0.000057160 -0.000014532 -0.000044494 16 6 0.000133812 -0.000050306 -0.000046172 17 6 0.000115866 -0.000041987 -0.000042531 18 6 0.000154716 -0.000060049 -0.000039110 19 1 0.000004936 -0.000001090 -0.000003890 20 1 0.000002450 -0.000000081 -0.000003706 21 1 0.000013706 -0.000005493 -0.000003921 22 1 0.000010858 -0.000004460 -0.000003546 23 1 0.000016952 -0.000007284 -0.000004898 24 1 -0.000018584 0.000002480 0.000001508 25 1 -0.000015047 0.000008439 -0.000000839 26 6 0.000003227 0.000032217 0.000038690 27 6 -0.000057680 0.000125075 -0.000001480 28 1 0.000009652 0.000004308 0.000005328 29 1 -0.000002054 0.000002559 -0.000000932 30 1 -0.000003192 -0.000006338 0.000010615 31 1 0.000005444 0.000009228 0.000003794 32 1 -0.000003870 -0.000001749 0.000004913 33 1 -0.000000540 0.000016198 -0.000002473 34 1 0.000008186 0.000000571 0.000004249 35 1 0.000009081 -0.000010264 0.000009613 36 1 0.000006357 0.000006802 -0.000000790 37 1 0.000004874 -0.000002417 0.000011074 38 1 -0.000010938 0.000014584 -0.000001005 39 8 -0.000099255 0.000123299 -0.000071441 40 1 -0.000009026 0.000007446 -0.000004006 41 1 0.000000325 0.000002363 -0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251926 RMS 0.000056096 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:26:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 300 Point Number: 173 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.791359 -0.273022 -1.150150 2 6 1.847932 -0.412118 0.675947 3 6 3.002519 -0.730683 1.392857 4 6 0.660487 -0.207654 1.376805 5 6 2.968740 -0.846487 2.773734 6 6 0.622494 -0.333524 2.760162 7 6 1.775990 -0.650921 3.460212 8 8 -1.370827 -0.241811 -2.177509 9 14 -2.645563 0.694639 -1.766422 10 1 -0.462727 0.026348 -1.962410 11 6 2.060713 -2.037580 -1.703913 12 6 3.522128 0.228509 -1.631099 13 6 -2.744525 1.066218 0.052759 14 6 -3.210562 0.114206 0.964860 15 6 -2.304491 2.295475 0.546551 16 6 -3.235461 0.383801 2.325438 17 6 -2.321868 2.569709 1.908445 18 6 -2.789284 1.612920 2.797997 19 1 -3.565445 -0.844723 0.604092 20 1 -1.945828 3.054786 -0.140957 21 1 -3.604418 -0.361362 3.019216 22 1 -1.976101 3.528331 2.273989 23 1 -2.809688 1.824831 3.859901 24 1 3.436068 0.899411 -2.487482 25 1 4.001232 0.791662 -0.830133 26 6 3.249422 -1.980736 -2.665165 27 6 4.276017 -1.044807 -2.030897 28 1 1.750277 -0.743075 4.538592 29 1 3.939198 -0.890114 0.872012 30 1 -0.246706 0.055442 0.842499 31 1 3.658179 -2.974591 -2.853802 32 1 2.928381 -1.570681 -3.627105 33 1 4.700264 -1.527920 -1.147082 34 1 2.295119 -2.656104 -0.835671 35 1 1.157884 -2.433001 -2.167772 36 1 3.873426 -1.090385 3.316452 37 1 -0.311292 -0.173748 3.283994 38 1 5.102935 -0.823419 -2.707473 39 8 -3.980297 -0.167668 -2.165247 40 1 -3.898026 -0.781439 -2.898887 41 1 -2.586167 1.982847 -2.490695 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.09233 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. Point Number174 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:26:03 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.788293 -0.275083 -1.148492 2 6 0 1.846672 -0.412945 0.677654 3 6 0 3.002361 -0.730120 1.393426 4 6 0 0.659901 -0.208899 1.379773 5 6 0 2.970344 -0.845047 2.774406 6 6 0 0.623688 -0.333918 2.763270 7 6 0 1.778245 -0.649973 3.462158 8 8 0 -1.373182 -0.242417 -2.180660 9 14 0 -2.646486 0.695393 -1.768329 10 1 0 -0.464946 0.023295 -1.962992 11 6 0 2.061748 -2.039179 -1.701674 12 6 0 3.517500 0.230618 -1.630884 13 6 0 -2.743423 1.066067 0.051144 14 6 0 -3.208297 0.113512 0.963278 15 6 0 -2.302691 2.295002 0.545100 16 6 0 -3.231306 0.382237 2.324056 17 6 0 -2.318246 2.568400 1.907186 18 6 0 -2.784448 1.611054 2.796769 19 1 0 -3.563658 -0.845204 0.602403 20 1 0 -1.944886 3.054698 -0.142427 21 1 0 -3.599317 -0.363357 3.017876 22 1 0 -1.971960 3.526781 2.272869 23 1 0 -2.803370 1.822290 3.858837 24 1 0 3.429149 0.901080 -2.487374 25 1 0 3.995796 0.795087 -0.830363 26 6 0 3.249504 -1.979708 -2.663949 27 6 0 4.274258 -1.040926 -2.030941 28 1 0 1.753865 -0.741466 4.540626 29 1 0 3.938536 -0.889141 0.871555 30 1 0 -0.248141 0.053226 0.846416 31 1 0 3.660639 -2.972593 -2.852525 32 1 0 2.926606 -1.570871 -3.625785 33 1 0 4.700573 -1.522656 -1.147372 34 1 0 2.298439 -2.656733 -0.833363 35 1 0 1.159603 -2.437182 -2.164659 36 1 0 3.875869 -1.087877 3.316201 37 1 0 -0.309585 -0.174559 3.288131 38 1 0 5.099989 -0.817670 -2.708351 39 8 0 -3.982637 -0.164852 -2.166911 40 1 0 -3.901417 -0.778812 -2.900509 41 1 0 -2.586140 1.983953 -2.491893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832273 0.000000 3 C 2.853483 1.395903 0.000000 4 C 2.769436 1.393927 2.399787 0.000000 5 C 4.136573 2.417792 1.386124 2.772694 0.000000 6 C 4.081868 2.419034 2.773361 1.389606 2.401701 7 C 4.625877 2.795411 2.405106 2.404489 1.390020 8 O 3.325863 4.308886 5.670742 4.100150 6.616801 9 Si 4.581843 5.234473 6.628593 4.654082 7.386350 10 H 2.414441 3.536509 4.884198 3.534583 5.915925 11 C 1.868910 2.890000 3.489704 3.848431 4.720889 12 C 1.865098 2.921504 3.214784 4.174099 4.567605 13 C 4.875886 4.863020 6.167822 3.869548 6.611780 14 C 5.438428 5.090329 6.282437 3.903892 6.509579 15 C 5.119545 4.956587 6.165597 3.967763 6.529518 16 C 6.138977 5.397112 6.400157 4.047543 6.337942 17 C 5.855445 5.267514 6.281165 4.106204 6.353965 18 C 6.327130 5.480374 6.398252 4.145316 6.257041 19 H 5.659863 5.428092 6.614496 4.341386 6.885548 20 H 5.102572 5.203172 6.415524 4.444443 6.919206 21 H 6.811223 5.927722 6.808487 4.565980 6.591794 22 H 6.348180 5.713851 6.605943 4.656137 6.617460 23 H 7.110252 6.061278 6.804377 4.718657 6.451856 24 H 2.422472 3.774692 4.231261 4.884221 5.562894 25 H 2.473770 2.890016 2.873744 4.125638 4.090960 26 C 2.708781 3.948291 4.252628 5.117959 5.562472 27 C 2.746862 3.691073 3.666144 5.038732 4.982963 28 H 5.708307 3.878027 3.385815 3.386942 2.147111 29 H 3.013504 2.154125 1.083541 3.386808 2.135458 30 H 2.869583 2.152681 3.388009 1.085227 3.857808 31 H 3.699455 4.722758 4.846660 5.878332 6.055189 32 H 3.018576 4.585481 5.089703 5.661142 6.441364 33 H 3.168250 3.564678 3.157165 4.943627 4.339722 34 H 2.455975 2.742599 3.027529 3.684382 4.092634 35 H 2.470328 3.556452 4.355432 4.216391 5.496184 36 H 4.995207 3.396337 2.141978 3.855491 1.082813 37 H 4.908648 3.394240 3.855845 2.140774 3.386946 38 H 3.700660 4.713056 4.607850 6.066114 5.881901 39 O 5.861140 6.491066 7.860389 5.842436 8.557056 40 H 5.974622 6.780681 8.130338 6.281022 8.912359 41 H 5.103297 5.953232 7.327567 5.507738 8.161596 6 7 8 9 10 6 C 0.000000 7 C 1.386123 0.000000 8 O 5.332758 6.476032 0.000000 9 Si 5.682332 6.981851 1.634260 0.000000 10 H 4.863155 5.909099 0.971018 2.291010 0.000000 11 C 4.991158 5.354944 3.905961 5.445163 3.272044 12 C 5.291638 5.453395 4.944167 6.183011 4.001643 13 C 4.544559 5.918217 2.927565 1.859375 3.214899 14 C 4.257261 5.629646 3.657688 2.848841 4.012128 15 C 4.516103 5.816884 3.838261 2.833530 3.850777 16 C 3.945475 5.239880 4.912767 4.145804 5.114721 17 C 4.220344 5.436644 5.050181 4.138273 4.989044 18 C 3.924211 5.135480 5.495619 4.658067 5.527784 19 H 4.739686 6.062362 3.592628 2.972375 4.115527 20 H 5.150084 6.370191 3.918190 2.949936 3.833287 21 H 4.230776 5.403491 5.656419 4.993655 5.897697 22 H 4.677914 5.737920 5.865093 4.980263 5.699827 23 H 4.194547 5.221172 6.540946 5.741036 6.526737 24 H 6.079892 6.366174 4.946114 6.121492 4.026097 25 H 5.055686 5.042962 5.632552 6.708922 4.666554 26 C 6.249659 6.439098 4.961953 6.536131 4.277909 27 C 6.067205 6.046243 5.705577 7.140061 4.857699 28 H 2.145318 1.082617 7.429883 7.824996 6.914118 29 H 3.856822 3.381609 6.160245 7.269267 5.315811 30 H 2.141096 3.382726 3.242886 3.605735 2.817920 31 H 6.908171 6.986643 5.765814 7.376274 5.175622 32 H 6.903151 7.239179 4.726664 6.296463 4.099862 33 H 5.772972 5.527145 6.292630 7.699649 5.453235 34 H 4.597393 4.769610 4.596187 6.046750 4.011846 35 H 5.384739 5.936152 3.351455 4.945343 2.955296 36 H 3.383913 2.147810 7.647406 8.460118 6.924396 37 H 1.082531 2.148334 5.571671 5.637882 5.257146 38 H 7.085895 7.009798 6.520070 7.948639 5.677259 39 O 6.749333 8.069047 2.610644 1.638350 3.528617 40 H 7.263119 8.529870 2.682885 2.242758 3.651253 41 H 6.579685 7.838121 2.554380 1.479045 2.936560 11 12 13 14 15 11 C 0.000000 12 C 2.697444 0.000000 13 C 5.983694 6.536539 0.000000 14 C 6.285653 7.209697 1.398377 0.000000 15 C 6.548393 6.547610 1.395893 2.398727 0.000000 16 C 7.077160 7.823741 2.423176 1.387249 2.772306 17 C 7.310131 7.213813 2.425422 2.776622 1.389341 18 C 7.552868 7.824594 2.799491 2.404988 2.402059 19 H 6.195122 7.502517 2.151657 1.084273 3.384407 20 H 6.665730 6.326816 2.151693 3.386645 1.085291 21 H 7.558451 8.521317 3.402544 2.145151 3.855221 22 H 7.940259 7.499210 3.403870 3.859270 2.147522 23 H 8.336642 8.521962 3.882524 3.386465 3.384522 24 H 3.336501 1.091284 6.676221 7.522164 6.632714 25 H 3.540168 1.090058 6.802026 7.455243 6.619107 26 C 1.529796 2.454503 7.250079 7.696853 7.707010 27 C 2.449516 1.532825 7.617240 8.141665 7.811572 28 H 6.383194 6.491755 6.606680 6.176686 6.452907 29 H 3.386212 2.773686 7.010313 7.217406 7.014146 30 H 4.025731 4.510934 2.807978 2.963076 3.055737 31 H 2.179947 3.431247 8.108888 8.441959 8.651746 32 H 2.160901 2.752117 7.254135 7.844341 7.725723 33 H 2.745440 2.169657 7.971887 8.347581 8.153813 34 H 1.091494 3.234029 6.329452 6.420772 6.898567 35 H 1.089324 3.600243 5.693518 5.947150 6.459399 36 H 5.419878 5.132300 7.688634 7.560753 7.569509 37 H 5.830797 6.245595 4.235659 3.726991 4.194689 38 H 3.425841 2.182685 8.525396 9.131022 8.664486 39 O 6.345403 7.529660 2.823222 3.236537 4.028412 40 H 6.211688 7.594157 3.668349 4.025607 4.886356 41 H 6.197815 6.408584 2.708189 3.977918 3.066010 16 17 18 19 20 16 C 0.000000 17 C 2.405570 0.000000 18 C 1.390371 1.387520 0.000000 19 H 2.140364 3.860855 3.384614 0.000000 20 H 3.857520 2.139345 3.380509 4.287707 0.000000 21 H 1.082926 3.386735 2.147370 2.463322 4.940421 22 H 3.387733 1.082651 2.145837 4.943502 2.461148 23 H 2.147657 2.144986 1.083035 4.277606 4.273866 24 H 8.232905 7.424598 8.187492 7.841911 6.246367 25 H 7.896317 7.106753 7.732632 7.866938 6.393028 26 C 8.512338 8.519414 8.895033 7.640375 7.660615 27 C 8.793457 8.485116 8.953498 8.270776 7.682342 28 H 5.570262 5.871311 5.401081 6.617885 7.072666 29 H 7.425147 7.223187 7.426705 7.507149 7.155186 30 H 3.345287 3.425883 3.558590 3.443744 3.586864 31 H 9.249367 9.439519 9.719233 8.285697 8.665725 32 H 8.782660 8.675010 9.164605 7.779954 7.567107 33 H 8.865333 8.679336 9.022301 8.474559 8.131679 34 H 7.055687 7.491756 7.564893 6.301368 7.148682 35 H 6.883152 7.330158 7.520607 5.700897 6.624804 36 H 7.325130 7.329443 7.205128 7.922761 7.937520 37 H 3.126647 3.669543 3.091084 4.272223 4.987087 38 H 9.806904 9.370104 9.918134 9.274730 8.438570 39 O 4.586130 5.180650 5.406257 2.882277 4.314681 40 H 5.393808 6.068294 6.278380 3.519785 5.111832 41 H 5.116160 4.445812 5.305499 4.305152 2.660393 21 22 23 24 25 21 H 0.000000 22 H 4.282114 0.000000 23 H 2.473419 2.472211 0.000000 24 H 9.016979 7.663302 8.942444 0.000000 25 H 8.592827 7.259911 8.323004 1.754425 0.000000 26 C 9.044450 9.053026 9.676736 2.891780 3.408589 27 C 9.377784 8.854488 9.642629 2.166548 2.211305 28 H 5.578377 6.102657 5.273146 7.409272 6.019533 29 H 7.855085 7.509860 7.856781 3.840153 2.395084 30 H 4.014868 4.131817 4.328217 5.035421 4.623088 31 H 9.694157 10.011878 10.479346 3.897726 4.289159 32 H 9.390633 9.207395 10.018269 2.767503 3.815142 33 H 9.358495 9.039776 9.620807 3.047396 2.443181 34 H 7.407775 8.131471 8.252686 4.083172 3.846569 35 H 7.335308 8.066425 8.374411 4.049565 4.502433 36 H 7.516138 7.522015 7.305871 6.151178 4.555648 37 H 3.306209 4.182602 3.245315 6.963590 6.036432 38 H 10.424682 9.679838 10.609449 2.407205 2.710547 39 O 5.202725 6.114133 6.453606 7.494897 8.146364 40 H 5.940635 7.001770 7.325312 7.531926 8.314363 41 H 6.074038 5.045839 6.356499 6.111983 6.891732 26 27 28 29 30 26 C 0.000000 27 C 1.527132 0.000000 28 H 7.461641 7.044683 0.000000 29 H 3.763495 2.925787 4.272783 0.000000 30 H 5.356212 5.470689 4.276301 4.291497 0.000000 31 H 1.091060 2.186977 7.954395 4.276304 6.173840 32 H 1.093864 2.154190 8.291773 4.659917 5.719902 33 H 2.148139 1.092933 6.453423 2.249024 5.563124 34 H 2.171160 2.819377 5.731018 2.953142 4.080514 35 H 2.196875 3.415917 6.941862 4.397443 4.153366 36 H 6.078642 5.362168 2.474292 2.453511 4.940588 37 H 7.166097 7.074937 2.479506 4.939332 2.453087 38 H 2.185543 1.091127 7.984361 3.764280 6.480533 39 O 7.472926 8.304355 8.844828 8.514802 4.803557 40 H 7.254915 8.225966 9.346341 8.700891 5.298883 41 H 7.056555 7.511820 8.701717 7.882820 4.509795 31 32 33 34 35 31 H 0.000000 32 H 1.761124 0.000000 33 H 2.468062 3.048247 0.000000 34 H 2.456089 3.061260 2.674879 0.000000 35 H 2.648585 2.451057 3.796011 1.765644 0.000000 36 H 6.453810 7.023215 4.559896 4.708341 6.264068 37 H 7.829389 7.760467 6.825887 5.472631 6.083659 38 H 2.595421 2.476406 1.758748 3.840106 4.294771 39 O 8.171483 7.200197 8.847667 6.887651 5.621932 40 H 7.873986 6.911966 8.810279 6.799845 5.376392 41 H 7.982459 6.656790 8.197574 6.938718 5.803802 36 37 38 39 40 36 H 0.000000 37 H 4.284036 0.000000 38 H 6.153593 8.101535 0.000000 39 O 9.626661 6.576389 9.122139 0.000000 40 H 9.961384 7.180923 9.003540 0.960057 0.000000 41 H 9.215620 6.576515 8.183674 2.583250 3.087036 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3601884 0.1944342 0.1400011 Leave Link 202 at Fri Mar 2 17:26:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.8406858013 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027547167 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.8379310846 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3500 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.00% GePol: Cavity surface area = 393.548 Ang**2 GePol: Cavity volume = 494.890 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147638175 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.8231672671 Hartrees. Leave Link 301 at Fri Mar 2 17:26:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40849 LenP2D= 88035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 17:26:07 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:26:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000068 0.000060 0.000029 Rot= 1.000000 0.000019 -0.000028 -0.000031 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18723514397 Leave Link 401 at Fri Mar 2 17:26:14 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3352. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2597 646. Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-14 for 1157 1126. E= -1403.72452869966 DIIS: error= 9.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72452869966 IErMin= 1 ErrMin= 9.32D-05 ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.86D-04 OVMax= 8.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72454705154 Delta-E= -0.000018351872 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72454705154 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-01 0.109D+01 Coeff: -0.944D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.01D-04 DE=-1.84D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.07D+00 E= -1403.72454785090 Delta-E= -0.000000799364 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72454785090 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 4.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.451D+00 0.604D+00 Coeff: -0.543D-01 0.451D+00 0.604D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=5.02D-05 DE=-7.99D-07 OVMax= 9.75D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.17D-07 CP: 1.00D+00 1.08D+00 7.89D-01 E= -1403.72454798669 Delta-E= -0.000000135793 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72454798669 IErMin= 4 ErrMin= 6.93D-06 ErrMax= 6.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.925D-01 0.219D+00 0.871D+00 Coeff: 0.234D-02-0.925D-01 0.219D+00 0.871D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.41D-05 DE=-1.36D-07 OVMax= 3.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.08D+00 9.35D-01 9.96D-01 E= -1403.72454800799 Delta-E= -0.000000021298 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72454800799 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.563D-01 0.744D-01 0.371D+00 0.608D+00 Coeff: 0.289D-02-0.563D-01 0.744D-01 0.371D+00 0.608D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=2.78D-06 DE=-2.13D-08 OVMax= 9.31D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 1.08D+00 9.47D-01 1.03D+00 9.12D-01 E= -1403.72454800913 Delta-E= -0.000000001145 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72454800913 IErMin= 6 ErrMin= 4.37D-07 ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.867D-02-0.339D-02 0.121D-01 0.241D+00 0.758D+00 Coeff: 0.841D-03-0.867D-02-0.339D-02 0.121D-01 0.241D+00 0.758D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.67D-06 DE=-1.14D-09 OVMax= 4.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.08D+00 9.53D-01 1.04D+00 1.00D+00 CP: 9.96D-01 E= -1403.72454800942 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72454800942 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04 0.407D-02-0.101D-01-0.424D-01 0.785D-02 0.282D+00 Coeff-Com: 0.759D+00 Coeff: -0.614D-04 0.407D-02-0.101D-01-0.424D-01 0.785D-02 0.282D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=6.87D-07 DE=-2.88D-10 OVMax= 2.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 1.08D+00 9.53D-01 1.05D+00 1.04D+00 CP: 1.08D+00 8.75D-01 E= -1403.72454800931 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72454800942 IErMin= 8 ErrMin= 4.72D-08 ErrMax= 4.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-04 0.275D-02-0.487D-02-0.228D-01-0.157D-01 0.822D-01 Coeff-Com: 0.374D+00 0.585D+00 Coeff: -0.961D-04 0.275D-02-0.487D-02-0.228D-01-0.157D-01 0.822D-01 Coeff: 0.374D+00 0.585D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.31D-07 DE= 1.11D-10 OVMax= 3.50D-07 Error on total polarization charges = 0.00955 SCF Done: E(RM062X) = -1403.72454801 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398790564125D+03 PE=-6.848608237757D+03 EE= 2.272269958356D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 17:39:22 2018, MaxMem= 3087007744 cpu: 9375.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:39:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49600891D+02 Leave Link 801 at Fri Mar 2 17:39:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:39:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:39:23 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:39:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:39:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40849 LenP2D= 88035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 17:39:43 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:39:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:43:32 2018, MaxMem= 3087007744 cpu: 2743.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.47684883D+00-3.36718757D-01 3.70952993D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000252579 -0.000174263 0.000138043 2 6 -0.000041246 -0.000026462 0.000055793 3 6 -0.000005409 0.000017974 0.000018650 4 6 -0.000019380 -0.000039320 0.000096244 5 6 0.000050862 0.000046094 0.000021916 6 6 0.000038205 -0.000012464 0.000100140 7 6 0.000072677 0.000030184 0.000062747 8 8 -0.000083116 -0.000016443 -0.000133412 9 14 -0.000070958 0.000056722 -0.000144832 10 1 -0.000024175 -0.000014604 -0.000004767 11 6 0.000033479 -0.000051403 0.000072771 12 6 -0.000149960 0.000066417 0.000006631 13 6 0.000035948 -0.000004342 -0.000051830 14 6 0.000072197 -0.000021903 -0.000049029 15 6 0.000058789 -0.000015396 -0.000044759 16 6 0.000134294 -0.000050720 -0.000046935 17 6 0.000118534 -0.000043229 -0.000042879 18 6 0.000156573 -0.000061360 -0.000039468 19 1 0.000004793 -0.000000998 -0.000003935 20 1 0.000002654 -0.000000103 -0.000003776 21 1 0.000013658 -0.000005586 -0.000003917 22 1 0.000011168 -0.000004652 -0.000003593 23 1 0.000017169 -0.000007453 -0.000004948 24 1 -0.000018628 0.000002447 0.000001593 25 1 -0.000015132 0.000008434 -0.000000841 26 6 0.000002931 0.000032212 0.000039346 27 6 -0.000058477 0.000125400 -0.000001440 28 1 0.000009577 0.000004255 0.000005357 29 1 -0.000002082 0.000002476 -0.000000884 30 1 -0.000003067 -0.000006299 0.000010432 31 1 0.000005401 0.000009318 0.000003861 32 1 -0.000003872 -0.000001910 0.000005138 33 1 -0.000000663 0.000016375 -0.000002665 34 1 0.000008256 0.000000815 0.000004196 35 1 0.000009426 -0.000010304 0.000009953 36 1 0.000006318 0.000006689 -0.000000715 37 1 0.000004807 -0.000002354 0.000011083 38 1 -0.000011110 0.000014571 -0.000001022 39 8 -0.000098936 0.000121376 -0.000071251 40 1 -0.000008949 0.000007275 -0.000004037 41 1 0.000000024 0.000002529 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252579 RMS 0.000056418 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:43:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 300 Point Number: 174 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.788293 -0.275083 -1.148492 2 6 1.846672 -0.412945 0.677654 3 6 3.002361 -0.730120 1.393426 4 6 0.659901 -0.208899 1.379773 5 6 2.970344 -0.845047 2.774406 6 6 0.623688 -0.333918 2.763270 7 6 1.778245 -0.649973 3.462158 8 8 -1.373182 -0.242417 -2.180660 9 14 -2.646486 0.695393 -1.768329 10 1 -0.464946 0.023295 -1.962992 11 6 2.061748 -2.039179 -1.701674 12 6 3.517500 0.230618 -1.630884 13 6 -2.743423 1.066067 0.051144 14 6 -3.208297 0.113512 0.963278 15 6 -2.302691 2.295002 0.545100 16 6 -3.231306 0.382237 2.324056 17 6 -2.318246 2.568400 1.907186 18 6 -2.784448 1.611054 2.796769 19 1 -3.563658 -0.845204 0.602403 20 1 -1.944886 3.054698 -0.142427 21 1 -3.599317 -0.363357 3.017876 22 1 -1.971960 3.526781 2.272869 23 1 -2.803370 1.822290 3.858837 24 1 3.429149 0.901080 -2.487374 25 1 3.995796 0.795087 -0.830363 26 6 3.249504 -1.979708 -2.663949 27 6 4.274258 -1.040926 -2.030941 28 1 1.753865 -0.741466 4.540626 29 1 3.938536 -0.889141 0.871555 30 1 -0.248141 0.053226 0.846416 31 1 3.660639 -2.972593 -2.852525 32 1 2.926606 -1.570871 -3.625785 33 1 4.700573 -1.522656 -1.147372 34 1 2.298439 -2.656733 -0.833363 35 1 1.159603 -2.437182 -2.164659 36 1 3.875869 -1.087877 3.316201 37 1 -0.309585 -0.174559 3.288131 38 1 5.099989 -0.817670 -2.708351 39 8 -3.982637 -0.164852 -2.166911 40 1 -3.901417 -0.778812 -2.900509 41 1 -2.586140 1.983953 -2.491893 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.20879 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. Point Number175 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:43:32 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.785237 -0.277140 -1.146826 2 6 0 1.845411 -0.413760 0.679369 3 6 0 3.002186 -0.729570 1.394008 4 6 0 0.659311 -0.210115 1.382738 5 6 0 2.971915 -0.843632 2.775086 6 6 0 0.624862 -0.334297 2.766369 7 6 0 1.780466 -0.649038 3.464102 8 8 0 -1.375512 -0.242924 -2.183853 9 14 0 -2.647428 0.696164 -1.770244 10 1 0 -0.467158 0.020332 -1.963582 11 6 0 2.062792 -2.040771 -1.699406 12 6 0 3.512872 0.232716 -1.630663 13 6 0 -2.742324 1.065913 0.049523 14 6 0 -3.206065 0.112824 0.961682 15 6 0 -2.300848 2.294506 0.543650 16 6 0 -3.227166 0.380667 2.322659 17 6 0 -2.314563 2.567056 1.905928 18 6 0 -2.779580 1.609163 2.795534 19 1 0 -3.561940 -0.845662 0.600694 20 1 0 -1.943882 3.054582 -0.143890 21 1 0 -3.594252 -0.365351 3.016515 22 1 0 -1.967722 3.525181 2.271755 23 1 0 -2.797005 1.819713 3.857764 24 1 0 3.422233 0.902740 -2.487254 25 1 0 3.990366 0.798492 -0.830585 26 6 0 3.249576 -1.978688 -2.662717 27 6 0 4.272487 -1.037051 -2.030987 28 1 0 1.757404 -0.739880 4.542654 29 1 0 3.937860 -0.888197 0.871120 30 1 0 -0.249563 0.051051 0.850318 31 1 0 3.663085 -2.970598 -2.851225 32 1 0 2.924816 -1.571085 -3.624449 33 1 0 4.700873 -1.517387 -1.147668 34 1 0 2.301784 -2.657329 -0.831018 35 1 0 1.161338 -2.441377 -2.161495 36 1 0 3.878267 -1.085417 3.315964 37 1 0 -0.307900 -0.175347 3.292253 38 1 0 5.097017 -0.811936 -2.709241 39 8 0 -3.984952 -0.162092 -2.168561 40 1 0 -3.904760 -0.776242 -2.902113 41 1 0 -2.586223 1.985081 -2.493094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832286 0.000000 3 C 2.853330 1.395914 0.000000 4 C 2.769638 1.393927 2.399797 0.000000 5 C 4.136485 2.417816 1.386111 2.772745 0.000000 6 C 4.082013 2.419013 2.773317 1.389620 2.401699 7 C 4.625903 2.795409 2.405073 2.404520 1.390022 8 O 3.326699 4.312954 5.674695 4.106356 6.622088 9 Si 4.580883 5.236233 6.630486 4.658021 7.389723 10 H 2.414304 3.538587 4.885910 3.538347 5.918499 11 C 1.868897 2.890154 3.488684 3.849762 4.720247 12 C 1.865148 2.921404 3.214876 4.173667 4.567470 13 C 4.871739 4.861424 6.166911 3.869991 6.612683 14 C 5.432400 5.086689 6.280042 3.901630 6.509277 15 C 5.115385 4.954249 6.163629 3.967334 6.529108 16 C 6.131412 5.390970 6.395300 4.041928 6.334999 17 C 5.849539 5.262613 6.276753 4.102479 6.350990 18 C 6.319643 5.473656 6.392399 4.139050 6.252705 19 H 5.654144 5.425143 6.612910 4.339870 6.886163 20 H 5.100253 5.202489 6.414712 4.445836 6.919650 21 H 6.802947 5.920687 6.802807 4.559180 6.587988 22 H 6.342637 5.708847 6.601011 4.652322 6.613614 23 H 7.102088 6.053315 6.797026 4.710847 6.445621 24 H 2.422524 3.774525 4.231438 4.883546 5.562807 25 H 2.473780 2.889697 2.874072 4.124563 4.090804 26 C 2.708779 3.948445 4.251883 5.118889 5.561938 27 C 2.746930 3.691236 3.665897 5.039086 4.982694 28 H 5.708335 3.878025 3.385789 3.386964 2.147114 29 H 3.013184 2.154113 1.083540 3.386802 2.135445 30 H 2.869965 2.152716 3.388044 1.085233 3.857863 31 H 3.699460 4.722971 4.845719 5.879572 6.054509 32 H 3.018534 4.585560 5.089110 5.661861 6.440920 33 H 3.168462 3.565070 3.156946 4.944304 4.339498 34 H 2.455984 2.742836 3.026146 3.686094 4.091767 35 H 2.470369 3.556641 4.354378 4.218074 5.495527 36 H 4.995055 3.396360 2.141975 3.855540 1.082812 37 H 4.908870 3.394223 3.855797 2.140783 3.386924 38 H 3.700681 4.713190 4.607792 6.066277 5.881744 39 O 5.861080 6.493626 7.863462 5.846641 8.561667 40 H 5.975466 6.784016 8.134171 6.285793 8.917611 41 H 5.102915 5.954690 7.328657 5.511302 8.163837 6 7 8 9 10 6 C 0.000000 7 C 1.386114 0.000000 8 O 5.339902 6.482632 0.000000 9 Si 5.687758 6.986715 1.634237 0.000000 10 H 4.867310 5.912666 0.971046 2.290787 0.000000 11 C 4.992279 5.355226 3.910099 5.448119 3.273925 12 C 5.291124 5.453013 4.942525 6.179285 3.999573 13 C 4.547503 5.920813 2.927319 1.859373 3.212819 14 C 4.258265 5.630988 3.656757 2.848821 4.008408 15 C 4.517839 5.818128 3.838498 2.833535 3.849739 16 C 3.942864 5.238279 4.911837 4.145779 5.110709 17 C 4.218818 5.435111 5.050160 4.138270 4.987165 18 C 3.920218 5.132297 5.495082 4.658042 5.524568 19 H 4.741409 6.064574 3.591304 2.972357 4.111342 20 H 5.152917 6.372219 3.918934 2.949940 3.833884 21 H 4.226637 5.400778 5.655230 4.993631 5.893117 22 H 4.675650 5.735391 5.865303 4.980271 5.698573 23 H 4.188087 5.215644 6.540356 5.741011 6.523345 24 H 6.079153 6.365693 4.941959 6.115355 4.022467 25 H 5.054494 5.042156 5.631033 6.704755 4.664626 26 C 6.250450 6.439267 4.963227 6.536512 4.277731 27 C 6.067426 6.046216 5.705603 7.138435 4.856629 28 H 2.145306 1.082617 7.436937 7.830546 6.917927 29 H 3.856777 3.381583 6.162886 7.270008 5.316497 30 H 2.141113 3.382752 3.249673 3.610162 2.822467 31 H 6.909287 6.986934 5.768279 7.378092 5.176146 32 H 6.903766 7.239286 4.725690 6.295109 4.098362 33 H 5.773496 5.527317 6.294473 7.699671 5.453333 34 H 4.598885 4.770017 4.602393 6.051674 4.014924 35 H 5.386227 5.936593 3.356978 4.950145 2.958239 36 H 3.383915 2.147822 7.652449 8.463346 6.926688 37 H 1.082526 2.148299 5.579615 5.644625 5.261887 38 H 7.085945 7.009723 6.518699 7.945597 5.675273 39 O 6.755263 8.074902 2.610737 1.638362 3.528480 40 H 7.269421 8.536197 2.682801 2.242764 3.651366 41 H 6.584264 7.841858 2.554497 1.479042 2.937866 11 12 13 14 15 11 C 0.000000 12 C 2.697444 0.000000 13 C 5.983258 6.530292 0.000000 14 C 6.283328 7.202690 1.398381 0.000000 15 C 6.547311 6.540486 1.395888 2.398730 0.000000 16 C 7.072767 7.815290 2.423176 1.387243 2.772313 17 C 7.306965 7.205249 2.425418 2.776623 1.389343 18 C 7.548183 7.815419 2.799479 2.404981 2.402053 19 H 6.193251 7.496321 2.151669 1.084276 3.384415 20 H 6.666010 6.320568 2.151679 3.386641 1.085289 21 H 7.553085 8.512647 3.402549 2.145153 3.855230 22 H 7.936938 7.490401 3.403869 3.859271 2.147530 23 H 8.330852 8.512105 3.882513 3.386457 3.384517 24 H 3.336622 1.091282 6.668105 7.513552 6.623975 25 H 3.540029 1.090058 6.795235 7.447885 6.611048 26 C 1.529797 2.454541 7.247668 7.693243 7.703777 27 C 2.449521 1.532836 7.613051 8.136770 7.806201 28 H 6.383486 6.491337 6.610345 6.179522 6.455149 29 H 3.384067 2.774162 7.008453 7.214285 7.011299 30 H 4.027877 4.510453 2.808037 2.959244 3.055308 31 H 2.179955 3.431262 8.107837 8.439844 8.649566 32 H 2.160898 2.752216 7.250399 7.839378 7.721619 33 H 2.745509 2.169675 7.969183 8.344257 8.149551 34 H 1.091494 3.233965 6.330949 6.420586 6.898885 35 H 1.089326 3.600316 5.694581 5.945787 6.460118 36 H 5.418726 5.132261 7.689608 7.560832 7.569086 37 H 5.832379 6.244991 4.240571 3.730143 4.198433 38 H 3.425833 2.182692 8.520115 9.125351 8.657926 39 O 6.350177 7.527455 2.823476 3.237385 4.028296 40 H 6.217492 7.593145 3.668371 4.025856 4.886236 41 H 6.200868 6.404181 2.708161 3.978068 3.065778 16 17 18 19 20 16 C 0.000000 17 C 2.405578 0.000000 18 C 1.390376 1.387515 0.000000 19 H 2.140355 3.860859 3.384608 0.000000 20 H 3.857525 2.139355 3.380508 4.287706 0.000000 21 H 1.082927 3.386742 2.147377 2.463317 4.940427 22 H 3.387737 1.082650 2.145829 4.943506 2.461173 23 H 2.147659 2.144980 1.083037 4.277599 4.273869 24 H 8.223280 7.414905 8.177369 7.833965 6.238347 25 H 7.887351 7.097074 7.722571 7.860607 6.385671 26 C 8.506981 8.514455 8.889088 7.637431 7.658349 27 C 8.786863 8.478096 8.945915 8.266839 7.677620 28 H 5.570453 5.871036 5.399505 6.621605 7.075391 29 H 7.419878 7.218199 7.420524 7.504794 7.153365 30 H 3.338047 3.421815 3.551417 3.440676 3.588923 31 H 9.245303 9.435486 9.714321 8.284448 8.664326 32 H 8.776350 8.669508 9.158072 7.775350 7.564080 33 H 8.860000 8.673146 9.015616 8.472430 8.127930 34 H 7.052971 7.489709 7.561422 6.302000 7.150088 35 H 6.879719 7.328725 7.517302 5.699592 6.627117 36 H 7.322789 7.326657 7.201287 7.923815 7.937732 37 H 3.125921 3.670064 3.088755 4.275814 4.991589 38 H 9.799712 9.362098 9.909846 9.270078 8.432393 39 O 4.586925 5.180725 5.406709 2.883571 4.314192 40 H 5.394053 6.068247 6.278484 3.520227 5.111560 41 H 5.116291 4.445660 5.305496 4.305422 2.659924 21 22 23 24 25 21 H 0.000000 22 H 4.282115 0.000000 23 H 2.473420 2.472197 0.000000 24 H 9.007252 7.653560 8.931910 0.000000 25 H 8.583772 7.249701 8.312155 1.754478 0.000000 26 C 9.038502 9.047751 9.669833 2.891924 3.408549 27 C 9.370915 8.846907 9.634117 2.166542 2.211283 28 H 5.577597 6.101171 5.269082 7.408743 6.018672 29 H 7.849127 7.504371 7.849282 3.840833 2.396555 30 H 4.006588 4.128213 4.319996 5.034565 4.621807 31 H 9.689511 10.007301 10.473317 3.897850 4.289072 32 H 9.383733 9.201852 10.011006 2.767751 3.815228 33 H 9.352899 9.032725 9.612948 3.047363 2.443083 34 H 7.404048 8.128919 8.247802 4.083212 3.846298 35 H 7.330573 8.065019 8.369996 4.049801 4.502385 36 H 7.513102 7.518216 7.300176 6.151266 4.555826 37 H 3.303368 4.182145 3.239708 6.962676 6.035002 38 H 10.417384 9.671166 10.600317 2.407134 2.710627 39 O 5.203746 6.114050 6.454097 7.490115 8.143624 40 H 5.940993 7.001662 7.325438 7.528341 8.312883 41 H 6.074244 5.045616 6.356507 6.105165 6.886469 26 27 28 29 30 26 C 0.000000 27 C 1.527125 0.000000 28 H 7.461810 7.044623 0.000000 29 H 3.761769 2.925125 4.272769 0.000000 30 H 5.357726 5.471272 4.276311 4.291518 0.000000 31 H 1.091059 2.186953 7.954695 4.274079 6.175807 32 H 1.093864 2.154189 8.291883 4.658619 5.721148 33 H 2.148123 1.092926 6.453550 2.248016 5.564060 34 H 2.171171 2.819379 5.731432 2.950228 4.083085 35 H 2.196826 3.415906 6.942334 4.395247 4.156182 36 H 6.077648 5.361682 2.474313 2.453510 4.940642 37 H 7.167241 7.075264 2.479452 4.939283 2.453102 38 H 2.185524 1.091126 7.984247 3.764100 6.480827 39 O 7.475467 8.304805 8.851491 8.516915 4.807514 40 H 7.258630 8.227652 9.353394 8.703821 5.303358 41 H 7.056683 7.509243 8.705990 7.882723 4.514294 31 32 33 34 35 31 H 0.000000 32 H 1.761123 0.000000 33 H 2.467981 3.048230 0.000000 34 H 2.456117 3.061266 2.674951 0.000000 35 H 2.648498 2.451020 3.796039 1.765623 0.000000 36 H 6.452475 7.022412 4.559308 4.706768 6.262818 37 H 7.830994 7.761398 6.826550 5.474674 6.085796 38 H 2.595409 2.476363 1.758721 3.840121 4.294727 39 O 8.175953 7.200678 8.850006 6.894801 5.628453 40 H 7.879725 6.913512 8.813869 6.808019 5.383914 41 H 7.983787 6.655661 8.196293 6.943132 5.809276 36 37 38 39 40 36 H 0.000000 37 H 4.284015 0.000000 38 H 6.153311 8.101624 0.000000 39 O 9.631342 6.583416 9.121228 0.000000 40 H 9.966723 7.188090 9.003914 0.960057 0.000000 41 H 9.217523 6.582434 8.179376 2.583044 3.087189 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3599088 0.1946124 0.1400484 Leave Link 202 at Fri Mar 2 17:43:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1773.9304135222 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027552093 Hartrees. Nuclear repulsion after empirical dispersion term = 1773.9276583129 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 393.626 Ang**2 GePol: Cavity volume = 494.944 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147627098 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1773.9128956031 Hartrees. Leave Link 301 at Fri Mar 2 17:43:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40847 LenP2D= 88037. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 17:43:36 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:43:36 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000068 0.000060 0.000029 Rot= 1.000000 0.000017 -0.000027 -0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18723981103 Leave Link 401 at Fri Mar 2 17:43:43 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 5.79D-15 for 3370 3140. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 8.48D-14 for 1231 1169. E= -1403.72454817479 DIIS: error= 9.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72454817479 IErMin= 1 ErrMin= 9.26D-05 ErrMax= 9.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.85D-04 OVMax= 8.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72456646766 Delta-E= -0.000018292869 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72456646766 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.01D-04 DE=-1.83D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.07D+00 E= -1403.72456726632 Delta-E= -0.000000798661 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72456726632 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-01 0.450D+00 0.605D+00 Coeff: -0.542D-01 0.450D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=5.01D-05 DE=-7.99D-07 OVMax= 9.73D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.13D-07 CP: 1.00D+00 1.08D+00 7.91D-01 E= -1403.72456740069 Delta-E= -0.000000134362 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72456740069 IErMin= 4 ErrMin= 6.98D-06 ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.928D-01 0.221D+00 0.870D+00 Coeff: 0.236D-02-0.928D-01 0.221D+00 0.870D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.42D-05 DE=-1.34D-07 OVMax= 3.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.08D+00 9.38D-01 9.94D-01 E= -1403.72456742188 Delta-E= -0.000000021190 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72456742188 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.563D-01 0.747D-01 0.370D+00 0.609D+00 Coeff: 0.289D-02-0.563D-01 0.747D-01 0.370D+00 0.609D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=2.79D-06 DE=-2.12D-08 OVMax= 9.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 1.08D+00 9.50D-01 1.03D+00 9.14D-01 E= -1403.72456742316 Delta-E= -0.000000001286 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72456742316 IErMin= 6 ErrMin= 4.35D-07 ErrMax= 4.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.861D-02-0.345D-02 0.117D-01 0.242D+00 0.757D+00 Coeff: 0.838D-03-0.861D-02-0.345D-02 0.117D-01 0.242D+00 0.757D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.66D-06 DE=-1.29D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 9.56D-01 1.04D+00 1.00D+00 CP: 9.95D-01 E= -1403.72456742330 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72456742330 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-04 0.406D-02-0.101D-01-0.422D-01 0.831D-02 0.281D+00 Coeff-Com: 0.759D+00 Coeff: -0.616D-04 0.406D-02-0.101D-01-0.422D-01 0.831D-02 0.281D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=6.84D-07 DE=-1.38D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.03D-09 CP: 1.00D+00 1.08D+00 9.56D-01 1.04D+00 1.04D+00 CP: 1.08D+00 8.78D-01 E= -1403.72456742348 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72456742348 IErMin= 8 ErrMin= 4.72D-08 ErrMax= 4.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.275D-02-0.489D-02-0.227D-01-0.156D-01 0.819D-01 Coeff-Com: 0.375D+00 0.584D+00 Coeff: -0.964D-04 0.275D-02-0.489D-02-0.227D-01-0.156D-01 0.819D-01 Coeff: 0.375D+00 0.584D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.32D-07 DE=-1.81D-10 OVMax= 3.49D-07 Error on total polarization charges = 0.00955 SCF Done: E(RM062X) = -1403.72456742 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398790518528D+03 PE=-6.848786859999D+03 EE= 2.272358878444D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 17:56:50 2018, MaxMem= 3087007744 cpu: 9368.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:56:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49806450D+02 Leave Link 801 at Fri Mar 2 17:56:51 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:56:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:56:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:56:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:56:51 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40847 LenP2D= 88037. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Fri Mar 2 17:57:11 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:57:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:01:01 2018, MaxMem= 3087007744 cpu: 2746.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.47937123D+00-3.37005208D-01 3.73318956D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253251 -0.000175146 0.000139697 2 6 -0.000041546 -0.000026199 0.000056251 3 6 -0.000005935 0.000017627 0.000019183 4 6 -0.000019622 -0.000038599 0.000096793 5 6 0.000050101 0.000045580 0.000022343 6 6 0.000037711 -0.000012011 0.000100366 7 6 0.000071944 0.000030015 0.000063120 8 8 -0.000081721 -0.000012302 -0.000135743 9 14 -0.000072666 0.000058406 -0.000146105 10 1 -0.000024893 -0.000014542 -0.000005045 11 6 0.000033836 -0.000051771 0.000074303 12 6 -0.000150845 0.000066474 0.000006820 13 6 0.000036139 -0.000004308 -0.000052389 14 6 0.000071411 -0.000021880 -0.000049706 15 6 0.000060510 -0.000016308 -0.000044991 16 6 0.000134473 -0.000051025 -0.000047705 17 6 0.000121179 -0.000044461 -0.000043190 18 6 0.000158226 -0.000062619 -0.000039868 19 1 0.000004618 -0.000000899 -0.000003983 20 1 0.000002881 -0.000000128 -0.000003853 21 1 0.000013582 -0.000005669 -0.000003920 22 1 0.000011480 -0.000004848 -0.000003635 23 1 0.000017373 -0.000007611 -0.000004977 24 1 -0.000018718 0.000002387 0.000001706 25 1 -0.000015236 0.000008437 -0.000000820 26 6 0.000002684 0.000032168 0.000040019 27 6 -0.000059184 0.000125835 -0.000001501 28 1 0.000009497 0.000004218 0.000005373 29 1 -0.000002092 0.000002386 -0.000000833 30 1 -0.000002897 -0.000006306 0.000010200 31 1 0.000005387 0.000009403 0.000003928 32 1 -0.000003831 -0.000002086 0.000005406 33 1 -0.000000767 0.000016582 -0.000002869 34 1 0.000008314 0.000001179 0.000004017 35 1 0.000009963 -0.000010296 0.000010380 36 1 0.000006275 0.000006588 -0.000000640 37 1 0.000004728 -0.000002271 0.000011078 38 1 -0.000011322 0.000014574 -0.000001045 39 8 -0.000098670 0.000119565 -0.000071106 40 1 -0.000008855 0.000007144 -0.000004030 41 1 -0.000000261 0.000002715 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253251 RMS 0.000056737 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:01:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 300 Point Number: 175 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.785237 -0.277140 -1.146826 2 6 1.845411 -0.413760 0.679369 3 6 3.002186 -0.729570 1.394008 4 6 0.659311 -0.210115 1.382738 5 6 2.971915 -0.843632 2.775086 6 6 0.624862 -0.334297 2.766369 7 6 1.780466 -0.649038 3.464102 8 8 -1.375512 -0.242924 -2.183853 9 14 -2.647428 0.696164 -1.770244 10 1 -0.467158 0.020332 -1.963582 11 6 2.062792 -2.040771 -1.699406 12 6 3.512872 0.232716 -1.630663 13 6 -2.742324 1.065913 0.049523 14 6 -3.206065 0.112824 0.961682 15 6 -2.300848 2.294506 0.543650 16 6 -3.227166 0.380667 2.322659 17 6 -2.314563 2.567056 1.905928 18 6 -2.779580 1.609163 2.795534 19 1 -3.561940 -0.845662 0.600694 20 1 -1.943882 3.054582 -0.143890 21 1 -3.594252 -0.365351 3.016515 22 1 -1.967722 3.525181 2.271755 23 1 -2.797005 1.819713 3.857764 24 1 3.422233 0.902740 -2.487254 25 1 3.990366 0.798492 -0.830585 26 6 3.249576 -1.978688 -2.662717 27 6 4.272487 -1.037051 -2.030987 28 1 1.757404 -0.739880 4.542654 29 1 3.937860 -0.888197 0.871120 30 1 -0.249563 0.051051 0.850318 31 1 3.663085 -2.970598 -2.851225 32 1 2.924816 -1.571085 -3.624449 33 1 4.700873 -1.517387 -1.147668 34 1 2.301784 -2.657329 -0.831018 35 1 1.161338 -2.441377 -2.161495 36 1 3.878267 -1.085417 3.315964 37 1 -0.307900 -0.175347 3.292253 38 1 5.097017 -0.811936 -2.709241 39 8 -3.984952 -0.162092 -2.168561 40 1 -3.904760 -0.776242 -2.902113 41 1 -2.586223 1.985081 -2.493094 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.32524 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. Point Number176 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:01:01 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.782189 -0.279197 -1.145150 2 6 0 1.844151 -0.414564 0.681090 3 6 0 3.001998 -0.729035 1.394604 4 6 0 0.658720 -0.211306 1.385697 5 6 0 2.973453 -0.842239 2.775777 6 6 0 0.626015 -0.334659 2.769459 7 6 0 1.782650 -0.648111 3.466043 8 8 0 -1.377817 -0.243337 -2.187085 9 14 0 -2.648388 0.696951 -1.772166 10 1 0 -0.469367 0.017463 -1.964193 11 6 0 2.063851 -2.042361 -1.697104 12 6 0 3.508244 0.234806 -1.630437 13 6 0 -2.741228 1.065756 0.047896 14 6 0 -3.203872 0.112143 0.960072 15 6 0 -2.298962 2.293987 0.542201 16 6 0 -3.223050 0.379096 2.321247 17 6 0 -2.310821 2.565679 1.904670 18 6 0 -2.774687 1.607248 2.794291 19 1 0 -3.560299 -0.846096 0.598965 20 1 0 -1.942807 3.054436 -0.145344 21 1 0 -3.589236 -0.367338 3.015133 22 1 0 -1.963388 3.523532 2.270648 23 1 0 -2.790602 1.817104 3.856684 24 1 0 3.415316 0.904391 -2.487122 25 1 0 3.984939 0.801879 -0.830802 26 6 0 3.249642 -1.977676 -2.661468 27 6 0 4.270707 -1.033180 -2.031038 28 1 0 1.760891 -0.738313 4.544677 29 1 0 3.937171 -0.887284 0.870708 30 1 0 -0.250970 0.048913 0.854197 31 1 0 3.665527 -2.968606 -2.849900 32 1 0 2.923012 -1.571327 -3.623096 33 1 0 4.701173 -1.512108 -1.147975 34 1 0 2.305168 -2.657893 -0.828632 35 1 0 1.163096 -2.445595 -2.158272 36 1 0 3.880619 -1.083000 3.315744 37 1 0 -0.306239 -0.176112 3.296354 38 1 0 5.094021 -0.806210 -2.710149 39 8 0 -3.987243 -0.159384 -2.170197 40 1 0 -3.908057 -0.773723 -2.903698 41 1 0 -2.586406 1.986230 -2.494298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832299 0.000000 3 C 2.853180 1.395924 0.000000 4 C 2.769834 1.393926 2.399807 0.000000 5 C 4.136399 2.417838 1.386099 2.772794 0.000000 6 C 4.082154 2.418992 2.773276 1.389634 2.401696 7 C 4.625928 2.795405 2.405041 2.404549 1.390024 8 O 3.327544 4.317039 5.678660 4.112576 6.627385 9 Si 4.579959 5.238018 6.632400 4.661973 7.393104 10 H 2.414196 3.540697 4.887652 3.542129 5.921098 11 C 1.868885 2.890294 3.487636 3.851080 4.719569 12 C 1.865199 2.921309 3.214987 4.173232 4.567356 13 C 4.867603 4.859833 6.165999 3.870432 6.613574 14 C 5.426409 5.083088 6.277676 3.899409 6.508992 15 C 5.111186 4.951860 6.161609 3.966845 6.528640 16 C 6.123861 5.384843 6.390449 4.036331 6.332054 17 C 5.843582 5.257640 6.272268 4.098677 6.347935 18 C 6.312130 5.466901 6.386504 4.132743 6.248316 19 H 5.648495 5.422273 6.611391 4.338436 6.886831 20 H 5.097874 5.201731 6.413828 4.447146 6.920018 21 H 6.794700 5.913686 6.797155 4.552422 6.584202 22 H 6.337016 5.703740 6.595971 4.648398 6.609653 23 H 7.093888 6.045301 6.789615 4.702983 6.439317 24 H 2.422576 3.774358 4.231632 4.882861 5.562739 25 H 2.473793 2.889382 2.874421 4.123487 4.090677 26 C 2.708776 3.948597 4.251135 5.119812 5.561396 27 C 2.746999 3.691409 3.665671 5.039444 4.982448 28 H 5.708360 3.878021 3.385764 3.386986 2.147118 29 H 3.012872 2.154101 1.083539 3.386798 2.135432 30 H 2.870328 2.152744 3.388074 1.085239 3.857917 31 H 3.699466 4.723181 4.844766 5.880805 6.053812 32 H 3.018491 4.585636 5.088517 5.662568 6.440472 33 H 3.168682 3.565481 3.156755 4.944997 4.339304 34 H 2.455989 2.743050 3.024705 3.687794 4.090839 35 H 2.470419 3.556810 4.353282 4.219734 5.494813 36 H 4.994906 3.396382 2.141973 3.855589 1.082811 37 H 4.909086 3.394207 3.855751 2.140793 3.386903 38 H 3.700701 4.713337 4.607766 6.066445 5.881623 39 O 5.861008 6.496161 7.866498 5.850816 8.566226 40 H 5.976282 6.787311 8.137951 6.290523 8.922797 41 H 5.102645 5.956235 7.329835 5.514923 8.166147 6 7 8 9 10 6 C 0.000000 7 C 1.386105 0.000000 8 O 5.347056 6.489241 0.000000 9 Si 5.693179 6.991575 1.634212 0.000000 10 H 4.871479 5.916251 0.971071 2.290570 0.000000 11 C 4.993376 5.355474 3.914287 5.451115 3.275882 12 C 5.290616 5.452644 4.940857 6.175579 3.997502 13 C 4.550427 5.923389 2.927073 1.859372 3.210727 14 C 4.259289 5.632342 3.655877 2.848804 4.004722 15 C 4.519507 5.819308 3.838688 2.833535 3.848635 16 C 3.940258 5.236673 4.910944 4.145757 5.106715 17 C 4.217205 5.433492 5.050102 4.138263 4.985224 18 C 3.916170 5.129056 5.494544 4.658017 5.521330 19 H 4.743188 6.066831 3.590073 2.972345 4.107234 20 H 5.155666 6.374168 3.919595 2.949937 3.834376 21 H 4.222531 5.398085 5.654099 4.993610 5.888577 22 H 4.673270 5.732746 5.865456 4.980274 5.697236 23 H 4.181556 5.210040 6.539765 5.740986 6.519926 24 H 6.078412 6.365221 4.937755 6.109231 4.018813 25 H 5.053313 5.041371 5.629488 6.700612 4.662695 26 C 6.251231 6.439425 4.964508 6.536913 4.277593 27 C 6.067658 6.046206 5.705613 7.136822 4.855576 28 H 2.145293 1.082617 7.443998 7.836085 6.921751 29 H 3.856735 3.381557 6.165538 7.270774 5.317217 30 H 2.141135 3.382779 3.256469 3.614602 2.827013 31 H 6.910391 6.987207 5.770765 7.379928 5.176720 32 H 6.904368 7.239382 4.724702 6.293768 4.096882 33 H 5.774044 5.527516 6.296320 7.699714 5.453465 34 H 4.600350 4.770375 4.608671 6.056645 4.018093 35 H 5.387674 5.936979 3.362590 4.955005 2.961293 36 H 3.383917 2.147834 7.657500 8.466580 6.929006 37 H 1.082522 2.148264 5.587567 5.651353 5.266634 38 H 7.086010 7.009674 6.517292 7.942556 5.673285 39 O 6.761143 8.080700 2.610831 1.638374 3.528337 40 H 7.275664 8.542454 2.682715 2.242769 3.651470 41 H 6.588878 7.845641 2.554611 1.479040 2.939202 11 12 13 14 15 11 C 0.000000 12 C 2.697444 0.000000 13 C 5.982825 6.524046 0.000000 14 C 6.281033 7.195712 1.398385 0.000000 15 C 6.546185 6.533316 1.395883 2.398733 0.000000 16 C 7.068375 7.806852 2.423176 1.387239 2.772319 17 C 7.303736 7.196628 2.425413 2.776625 1.389345 18 C 7.543456 7.806217 2.799467 2.404974 2.402047 19 H 6.191450 7.490186 2.151681 1.084279 3.384422 20 H 6.666229 6.314252 2.151666 3.386638 1.085287 21 H 7.547734 8.504007 3.402554 2.145154 3.855237 22 H 7.933528 7.481506 3.403869 3.859272 2.147538 23 H 8.325007 8.502212 3.882503 3.386450 3.384512 24 H 3.336755 1.091279 6.659984 7.504962 6.615191 25 H 3.539881 1.090058 6.788451 7.440562 6.602949 26 C 1.529797 2.454584 7.245250 7.689651 7.700494 27 C 2.449524 1.532847 7.608858 8.131902 7.800778 28 H 6.383742 6.490935 6.613984 6.182357 6.457326 29 H 3.381891 2.774669 7.006596 7.211195 7.008406 30 H 4.030007 4.509950 2.808109 2.955475 3.054828 31 H 2.179962 3.431280 8.106775 8.437745 8.647333 32 H 2.160896 2.752328 7.246654 7.834424 7.717471 33 H 2.745574 2.169691 7.966481 8.340970 8.145240 34 H 1.091494 3.233882 6.332454 6.420442 6.899153 35 H 1.089327 3.600400 5.695657 5.944451 6.460808 36 H 5.417534 5.132249 7.690568 7.560924 7.568606 37 H 5.833939 6.244390 4.245454 3.733307 4.202105 38 H 3.425822 2.182701 8.514822 9.119699 8.651312 39 O 6.354932 7.525227 2.823731 3.238206 4.028204 40 H 6.223262 7.592091 3.668390 4.026084 4.886129 41 H 6.204027 6.399883 2.708135 3.978208 3.065561 16 17 18 19 20 16 C 0.000000 17 C 2.405586 0.000000 18 C 1.390380 1.387511 0.000000 19 H 2.140348 3.860864 3.384603 0.000000 20 H 3.857530 2.139364 3.380507 4.287706 0.000000 21 H 1.082929 3.386749 2.147383 2.463314 4.940434 22 H 3.387740 1.082650 2.145822 4.943510 2.461198 23 H 2.147660 2.144974 1.083038 4.277593 4.273871 24 H 8.213663 7.405158 8.167219 7.826068 6.230257 25 H 7.878405 7.087340 7.712487 7.854341 6.378248 26 C 8.501621 8.509432 8.883103 7.634539 7.656015 27 C 8.780279 8.471014 8.938301 8.262963 7.672822 28 H 5.570629 5.870676 5.397868 6.625355 7.078039 29 H 7.414617 7.213143 7.414303 7.502506 7.151480 30 H 3.330843 3.417688 3.544224 3.437709 3.590901 31 H 9.241231 9.431383 9.709361 8.283253 8.662856 32 H 8.770031 8.663949 9.151500 7.770783 7.560994 33 H 8.854686 8.666893 9.008902 8.470377 8.124104 34 H 7.050264 7.487589 7.557904 6.302725 7.151425 35 H 6.876281 7.327241 7.513957 5.698352 6.629393 36 H 7.320441 7.323791 7.197391 7.924915 7.937872 37 H 3.125199 3.670497 3.086369 4.279450 4.996007 38 H 9.792526 9.354029 9.901525 9.265477 8.426136 39 O 4.587704 5.180820 5.407164 2.884807 4.313744 40 H 5.394283 6.068210 6.278585 3.520628 5.111313 41 H 5.116413 4.445518 5.305492 4.305672 2.659486 21 22 23 24 25 21 H 0.000000 22 H 4.282115 0.000000 23 H 2.473421 2.472183 0.000000 24 H 8.997548 7.643738 8.921342 0.000000 25 H 8.574755 7.239405 8.301274 1.754531 0.000000 26 C 9.032566 9.042385 9.662877 2.892085 3.408508 27 C 9.364075 8.839234 9.625563 2.166538 2.211260 28 H 5.576826 6.099572 5.264938 7.408225 6.017836 29 H 7.843195 7.498781 7.841728 3.841543 2.398059 30 H 3.998366 4.124523 4.311747 5.033678 4.620509 31 H 9.684875 10.002627 10.467229 3.897990 4.288979 32 H 9.376836 9.196233 10.003697 2.768028 3.815325 33 H 9.347345 9.025576 9.605048 3.047329 2.442975 34 H 7.400349 8.126261 8.242854 4.083245 3.845993 35 H 7.325840 8.063542 8.365526 4.050067 4.502339 36 H 7.510078 7.514305 7.294409 6.151381 4.556039 37 H 3.300564 4.181576 3.234028 6.961757 6.033581 38 H 10.410111 9.662402 10.591144 2.407062 2.710712 39 O 5.204739 6.113997 6.454591 7.485315 8.140866 40 H 5.941327 7.001571 7.325562 7.524719 8.311366 41 H 6.074438 5.045410 6.356514 6.098450 6.881314 26 27 28 29 30 26 C 0.000000 27 C 1.527118 0.000000 28 H 7.461965 7.044583 0.000000 29 H 3.760042 2.924493 4.272755 0.000000 30 H 5.359220 5.471843 4.276325 4.291534 0.000000 31 H 1.091059 2.186928 7.954974 4.271840 6.177758 32 H 1.093863 2.154190 8.291981 4.657328 5.722367 33 H 2.148106 1.092920 6.453704 2.247038 5.564997 34 H 2.171178 2.819365 5.731795 2.947243 4.085652 35 H 2.196776 3.415896 6.942744 4.393010 4.158980 36 H 6.076647 5.361225 2.474334 2.453509 4.940695 37 H 7.168372 7.075599 2.479397 4.939236 2.453125 38 H 2.185506 1.091125 7.984164 3.763962 6.481105 39 O 7.477970 8.305216 8.858089 8.518994 4.811453 40 H 7.262288 8.229278 9.360370 8.706700 5.307804 41 H 7.056908 7.506759 8.710299 7.882728 4.518836 31 32 33 34 35 31 H 0.000000 32 H 1.761122 0.000000 33 H 2.467894 3.048211 0.000000 34 H 2.456144 3.061272 2.675004 0.000000 35 H 2.648405 2.450991 3.796062 1.765599 0.000000 36 H 6.451120 7.021608 4.558753 4.705123 6.261505 37 H 7.832585 7.762311 6.827234 5.476695 6.087893 38 H 2.595397 2.476319 1.758696 3.840122 4.294685 39 O 8.180379 7.201119 8.852309 6.901940 5.634970 40 H 7.885402 6.914998 8.817404 6.816169 5.391420 41 H 7.985206 6.654628 8.195106 6.947648 5.814873 36 37 38 39 40 36 H 0.000000 37 H 4.283994 0.000000 38 H 6.153076 8.101723 0.000000 39 O 9.635967 6.590390 9.120267 0.000000 40 H 9.971990 7.195198 9.004216 0.960056 0.000000 41 H 9.219500 6.588364 8.175161 2.582837 3.087347 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3596310 0.1947911 0.1400961 Leave Link 202 at Fri Mar 2 18:01:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.0215928421 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027557059 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.0188371362 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 393.703 Ang**2 GePol: Cavity volume = 494.997 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147616197 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.0040755165 Hartrees. Leave Link 301 at Fri Mar 2 18:01:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40851 LenP2D= 88050. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 18:01:04 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:01:05 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 0.000059 0.000029 Rot= 1.000000 0.000016 -0.000025 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18724444489 Leave Link 401 at Fri Mar 2 18:01:12 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 5.69D-15 for 1316 392. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-14 for 1373 1169. E= -1403.72456774133 DIIS: error= 9.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72456774133 IErMin= 1 ErrMin= 9.22D-05 ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.83D-04 OVMax= 8.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72458599206 Delta-E= -0.000018250728 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72458599206 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-01 0.109D+01 Coeff: -0.949D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.01D-04 DE=-1.83D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.07D+00 E= -1403.72458679110 Delta-E= -0.000000799046 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72458679110 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.447D+00 0.607D+00 Coeff: -0.540D-01 0.447D+00 0.607D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=4.97D-05 DE=-7.99D-07 OVMax= 9.74D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.09D-07 CP: 1.00D+00 1.08D+00 7.95D-01 E= -1403.72458692287 Delta-E= -0.000000131769 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72458692287 IErMin= 4 ErrMin= 7.03D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.932D-01 0.224D+00 0.867D+00 Coeff: 0.240D-02-0.932D-01 0.224D+00 0.867D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.42D-05 DE=-1.32D-07 OVMax= 3.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.08D+00 9.43D-01 9.91D-01 E= -1403.72458694438 Delta-E= -0.000000021511 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72458694438 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.562D-01 0.756D-01 0.367D+00 0.610D+00 Coeff: 0.289D-02-0.562D-01 0.756D-01 0.367D+00 0.610D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=2.78D-06 DE=-2.15D-08 OVMax= 9.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.08D+00 9.55D-01 1.03D+00 9.16D-01 E= -1403.72458694551 Delta-E= -0.000000001126 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72458694551 IErMin= 6 ErrMin= 4.33D-07 ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.850D-02-0.356D-02 0.109D-01 0.244D+00 0.756D+00 Coeff: 0.833D-03-0.850D-02-0.356D-02 0.109D-01 0.244D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.67D-06 DE=-1.13D-09 OVMax= 4.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.08D+00 9.61D-01 1.04D+00 1.01D+00 CP: 9.93D-01 E= -1403.72458694559 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72458694559 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-04 0.406D-02-0.102D-01-0.420D-01 0.886D-02 0.281D+00 Coeff-Com: 0.759D+00 Coeff: -0.625D-04 0.406D-02-0.102D-01-0.420D-01 0.886D-02 0.281D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.81D-07 DE=-8.41D-11 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.00D+00 1.08D+00 9.62D-01 1.04D+00 1.04D+00 CP: 1.08D+00 8.81D-01 E= -1403.72458694564 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72458694564 IErMin= 8 ErrMin= 4.71D-08 ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.275D-02-0.495D-02-0.225D-01-0.155D-01 0.817D-01 Coeff-Com: 0.375D+00 0.583D+00 Coeff: -0.966D-04 0.275D-02-0.495D-02-0.225D-01-0.155D-01 0.817D-01 Coeff: 0.375D+00 0.583D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.32D-07 DE=-4.91D-11 OVMax= 3.48D-07 Error on total polarization charges = 0.00955 SCF Done: E(RM062X) = -1403.72458695 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398790477475D+03 PE=-6.848968384115D+03 EE= 2.272449244178D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 18:14:21 2018, MaxMem= 3087007744 cpu: 9405.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 18:14:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48749339D+02 Leave Link 801 at Fri Mar 2 18:14:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 18:14:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 18:14:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 18:14:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 18:14:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40851 LenP2D= 88050. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Fri Mar 2 18:14:42 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 18:14:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:18:31 2018, MaxMem= 3087007744 cpu: 2746.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.48185008D+00-3.37315031D-01 3.75697235D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253634 -0.000176468 0.000141196 2 6 -0.000041772 -0.000025977 0.000056665 3 6 -0.000006419 0.000017298 0.000019764 4 6 -0.000019828 -0.000037940 0.000097224 5 6 0.000049295 0.000045157 0.000022772 6 6 0.000037265 -0.000011537 0.000100574 7 6 0.000071090 0.000029975 0.000063430 8 8 -0.000082441 -0.000008716 -0.000138557 9 14 -0.000074356 0.000060118 -0.000147341 10 1 -0.000023593 -0.000014104 -0.000004691 11 6 0.000034525 -0.000052224 0.000075944 12 6 -0.000151774 0.000066527 0.000006924 13 6 0.000036292 -0.000004251 -0.000052935 14 6 0.000070494 -0.000021825 -0.000050402 15 6 0.000062294 -0.000017225 -0.000045221 16 6 0.000134329 -0.000051225 -0.000048427 17 6 0.000123757 -0.000045651 -0.000043464 18 6 0.000159549 -0.000063765 -0.000040197 19 1 0.000004435 -0.000000767 -0.000004028 20 1 0.000003116 -0.000000156 -0.000003919 21 1 0.000013458 -0.000005731 -0.000003918 22 1 0.000011790 -0.000005046 -0.000003668 23 1 0.000017521 -0.000007755 -0.000004994 24 1 -0.000018808 0.000002274 0.000001852 25 1 -0.000015337 0.000008448 -0.000000810 26 6 0.000002688 0.000032086 0.000040672 27 6 -0.000059817 0.000126363 -0.000001655 28 1 0.000009403 0.000004194 0.000005386 29 1 -0.000002095 0.000002289 -0.000000792 30 1 -0.000002669 -0.000006318 0.000009959 31 1 0.000005371 0.000009541 0.000003998 32 1 -0.000003782 -0.000002288 0.000005684 33 1 -0.000000896 0.000016877 -0.000003148 34 1 0.000008430 0.000001522 0.000003885 35 1 0.000010455 -0.000010298 0.000010793 36 1 0.000006223 0.000006495 -0.000000573 37 1 0.000004625 -0.000002178 0.000011058 38 1 -0.000011603 0.000014544 -0.000001014 39 8 -0.000098284 0.000117906 -0.000070917 40 1 -0.000008766 0.000006997 -0.000004042 41 1 -0.000000531 0.000002832 -0.000003069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253634 RMS 0.000057071 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:18:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 300 Point Number: 176 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.782189 -0.279197 -1.145150 2 6 1.844151 -0.414564 0.681090 3 6 3.001998 -0.729035 1.394604 4 6 0.658720 -0.211306 1.385697 5 6 2.973453 -0.842239 2.775777 6 6 0.626015 -0.334659 2.769459 7 6 1.782650 -0.648111 3.466043 8 8 -1.377817 -0.243337 -2.187085 9 14 -2.648388 0.696951 -1.772166 10 1 -0.469367 0.017463 -1.964193 11 6 2.063851 -2.042361 -1.697104 12 6 3.508244 0.234806 -1.630437 13 6 -2.741228 1.065756 0.047896 14 6 -3.203872 0.112143 0.960072 15 6 -2.298962 2.293987 0.542201 16 6 -3.223050 0.379096 2.321247 17 6 -2.310821 2.565679 1.904670 18 6 -2.774687 1.607248 2.794291 19 1 -3.560299 -0.846096 0.598965 20 1 -1.942807 3.054436 -0.145344 21 1 -3.589236 -0.367338 3.015133 22 1 -1.963388 3.523532 2.270648 23 1 -2.790602 1.817104 3.856684 24 1 3.415316 0.904391 -2.487122 25 1 3.984939 0.801879 -0.830802 26 6 3.249642 -1.977676 -2.661468 27 6 4.270707 -1.033180 -2.031038 28 1 1.760891 -0.738313 4.544677 29 1 3.937171 -0.887284 0.870708 30 1 -0.250970 0.048913 0.854197 31 1 3.665527 -2.968606 -2.849900 32 1 2.923012 -1.571327 -3.623096 33 1 4.701173 -1.512108 -1.147975 34 1 2.305168 -2.657893 -0.828632 35 1 1.163096 -2.445595 -2.158272 36 1 3.880619 -1.083000 3.315744 37 1 -0.306239 -0.176112 3.296354 38 1 5.094021 -0.806210 -2.710149 39 8 -3.987243 -0.159384 -2.170197 40 1 -3.908057 -0.773723 -2.903698 41 1 -2.586406 1.986230 -2.494298 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.44169 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. Point Number177 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:18:32 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.779152 -0.281261 -1.143467 2 6 0 1.842894 -0.415360 0.682818 3 6 0 3.001799 -0.728513 1.395214 4 6 0 0.658130 -0.212472 1.388647 5 6 0 2.974959 -0.840866 2.776478 6 6 0 0.627146 -0.335004 2.772535 7 6 0 1.784797 -0.647189 3.467982 8 8 0 -1.380099 -0.243657 -2.190356 9 14 0 -2.649364 0.697754 -1.774095 10 1 0 -0.471568 0.014664 -1.964797 11 6 0 2.064935 -2.043953 -1.694767 12 6 0 3.503613 0.236889 -1.630209 13 6 0 -2.740135 1.065596 0.046265 14 6 0 -3.201720 0.111473 0.958448 15 6 0 -2.297030 2.293446 0.540756 16 6 0 -3.218965 0.377526 2.319821 17 6 0 -2.307023 2.564270 1.903414 18 6 0 -2.769779 1.605314 2.793041 19 1 0 -3.558738 -0.846502 0.597215 20 1 0 -1.941659 3.054259 -0.146789 21 1 0 -3.584284 -0.369315 3.013730 22 1 0 -1.958962 3.521834 2.269549 23 1 0 -2.784177 1.814469 3.855596 24 1 0 3.408392 0.906034 -2.486984 25 1 0 3.979512 0.805253 -0.831016 26 6 0 3.249708 -1.976674 -2.660202 27 6 0 4.268919 -1.029307 -2.031097 28 1 0 1.764326 -0.736759 4.546694 29 1 0 3.936472 -0.886402 0.870321 30 1 0 -0.252359 0.046806 0.858046 31 1 0 3.667973 -2.966617 -2.848551 32 1 0 2.921196 -1.571600 -3.621727 33 1 0 4.701477 -1.506811 -1.148293 34 1 0 2.308603 -2.658426 -0.826201 35 1 0 1.164888 -2.449846 -2.154984 36 1 0 3.882925 -1.080622 3.315545 37 1 0 -0.304604 -0.176850 3.300430 38 1 0 5.090999 -0.800487 -2.711079 39 8 0 -3.989510 -0.156724 -2.171820 40 1 0 -3.911305 -0.771259 -2.905262 41 1 0 -2.586687 1.987402 -2.495503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832310 0.000000 3 C 2.853033 1.395934 0.000000 4 C 2.770022 1.393924 2.399817 0.000000 5 C 4.136313 2.417859 1.386086 2.772842 0.000000 6 C 4.082288 2.418971 2.773236 1.389647 2.401695 7 C 4.625948 2.795400 2.405010 2.404577 1.390026 8 O 3.328402 4.321145 5.682642 4.118812 6.632694 9 Si 4.579074 5.239831 6.634334 4.665936 7.396491 10 H 2.414104 3.542813 4.889403 3.545898 5.923696 11 C 1.868873 2.890420 3.486557 3.852384 4.718855 12 C 1.865251 2.921217 3.215122 4.172792 4.567267 13 C 4.863480 4.858249 6.165086 3.870872 6.614450 14 C 5.420459 5.079533 6.275347 3.897236 6.508728 15 C 5.106955 4.949422 6.159538 3.966297 6.528111 16 C 6.116334 5.378742 6.385618 4.030763 6.329116 17 C 5.837582 5.252606 6.267717 4.094803 6.344803 18 C 6.304604 5.460121 6.380578 4.126406 6.243884 19 H 5.642920 5.419487 6.609944 4.337088 6.887555 20 H 5.095439 5.200899 6.412870 4.448370 6.920305 21 H 6.786493 5.906736 6.791546 4.545720 6.580449 22 H 6.331327 5.698537 6.590830 4.644373 6.605581 23 H 7.085667 6.037254 6.782163 4.695082 6.432957 24 H 2.422628 3.774190 4.231846 4.882163 5.562694 25 H 2.473807 2.889070 2.874797 4.122408 4.090581 26 C 2.708771 3.948747 4.250384 5.120729 5.560849 27 C 2.747070 3.691593 3.665471 5.039808 4.982230 28 H 5.708382 3.878016 3.385739 3.387006 2.147122 29 H 3.012568 2.154091 1.083539 3.386794 2.135419 30 H 2.870666 2.152763 3.388098 1.085242 3.857969 31 H 3.699472 4.723388 4.843805 5.882034 6.053102 32 H 3.018445 4.585709 5.087926 5.663262 6.440022 33 H 3.168908 3.565912 3.156593 4.945708 4.339144 34 H 2.455991 2.743240 3.023206 3.689486 4.089848 35 H 2.470476 3.556958 4.352142 4.221371 5.494042 36 H 4.994760 3.396403 2.141970 3.855635 1.082810 37 H 4.909294 3.394191 3.855707 2.140804 3.386883 38 H 3.700720 4.713496 4.607774 6.066617 5.881542 39 O 5.860928 6.498676 7.869502 5.854962 8.570737 40 H 5.977067 6.790566 8.141678 6.295207 8.927914 41 H 5.102489 5.957867 7.331101 5.518596 8.168525 6 7 8 9 10 6 C 0.000000 7 C 1.386097 0.000000 8 O 5.354219 6.495860 0.000000 9 Si 5.698591 6.996430 1.634186 0.000000 10 H 4.875629 5.919825 0.971100 2.290366 0.000000 11 C 4.994450 5.355689 3.918537 5.454161 3.277906 12 C 5.290112 5.452291 4.939163 6.171890 3.995422 13 C 4.553328 5.925942 2.926827 1.859370 3.208618 14 C 4.260336 5.633709 3.655050 2.848791 4.001058 15 C 4.521104 5.820420 3.838832 2.833532 3.847461 16 C 3.937666 5.235069 4.910092 4.145738 5.102727 17 C 4.215507 5.431789 5.050010 4.138254 4.983217 18 C 3.912077 5.125766 5.494011 4.657992 5.518058 19 H 4.745026 6.069135 3.588934 2.972339 4.103186 20 H 5.158324 6.376030 3.920175 2.949930 3.834770 21 H 4.218470 5.395423 5.653029 4.993594 5.884061 22 H 4.670775 5.729985 5.865557 4.980274 5.695811 23 H 4.174969 5.204375 6.539178 5.740961 6.516474 24 H 6.077668 6.364761 4.933500 6.103114 4.015135 25 H 5.052140 5.040610 5.627916 6.696488 4.660751 26 C 6.252003 6.439576 4.965804 6.537339 4.277488 27 C 6.067903 6.046217 5.705612 7.135224 4.854532 28 H 2.145280 1.082618 7.451067 7.841611 6.925560 29 H 3.856695 3.381534 6.168208 7.271570 5.317954 30 H 2.141161 3.382809 3.263269 3.619052 2.831525 31 H 6.911486 6.987467 5.773280 7.381790 5.177341 32 H 6.904956 7.239469 4.723705 6.292444 4.095423 33 H 5.774617 5.527745 6.298176 7.699779 5.453619 34 H 4.601792 4.770687 4.615035 6.061674 4.021339 35 H 5.389079 5.937307 3.368305 4.959938 2.964451 36 H 3.383919 2.147846 7.662563 8.469820 6.931326 37 H 1.082517 2.148229 5.595524 5.658060 5.271355 38 H 7.086091 7.009655 6.515851 7.939514 5.671293 39 O 6.766974 8.086442 2.610925 1.638386 3.528193 40 H 7.281843 8.548638 2.682622 2.242774 3.651567 41 H 6.593521 7.849465 2.554721 1.479037 2.940591 11 12 13 14 15 11 C 0.000000 12 C 2.697444 0.000000 13 C 5.982406 6.517799 0.000000 14 C 6.278779 7.188767 1.398388 0.000000 15 C 6.545023 6.526099 1.395879 2.398736 0.000000 16 C 7.063999 7.798435 2.423175 1.387234 2.772325 17 C 7.300455 7.187954 2.425409 2.776627 1.389346 18 C 7.538702 7.796998 2.799455 2.404967 2.402041 19 H 6.189731 7.484114 2.151691 1.084281 3.384430 20 H 6.666393 6.307860 2.151654 3.386634 1.085285 21 H 7.542416 8.495407 3.402558 2.145156 3.855245 22 H 7.930040 7.472529 3.403869 3.859274 2.147545 23 H 8.319124 8.492297 3.882492 3.386444 3.384507 24 H 3.336901 1.091276 6.651856 7.496393 6.606358 25 H 3.539723 1.090058 6.781670 7.433276 6.594805 26 C 1.529796 2.454632 7.242830 7.686085 7.697165 27 C 2.449524 1.532859 7.604662 8.127065 7.795306 28 H 6.383961 6.490550 6.617590 6.185193 6.459434 29 H 3.379682 2.775213 7.004744 7.208142 7.005469 30 H 4.032119 4.509420 2.808193 2.951778 3.054299 31 H 2.179967 3.431301 8.105711 8.435672 8.645052 32 H 2.160896 2.752451 7.242902 7.829484 7.713282 33 H 2.745635 2.169703 7.963782 8.337728 8.140880 34 H 1.091494 3.233780 6.333979 6.420356 6.899382 35 H 1.089327 3.600496 5.696757 5.943154 6.461479 36 H 5.416302 5.132270 7.691512 7.561031 7.568066 37 H 5.835477 6.243790 4.250302 3.736481 4.205701 38 H 3.425808 2.182710 8.509516 9.114071 8.644641 39 O 6.359679 7.522976 2.823988 3.239000 4.028137 40 H 6.229005 7.590990 3.668404 4.026286 4.886035 41 H 6.207302 6.395685 2.708110 3.978336 3.065360 16 17 18 19 20 16 C 0.000000 17 C 2.405594 0.000000 18 C 1.390384 1.387507 0.000000 19 H 2.140341 3.860869 3.384598 0.000000 20 H 3.857535 2.139372 3.380506 4.287706 0.000000 21 H 1.082930 3.386755 2.147389 2.463312 4.940440 22 H 3.387744 1.082650 2.145814 4.943515 2.461222 23 H 2.147661 2.144968 1.083040 4.277587 4.273874 24 H 8.204058 7.395358 8.157049 7.818220 6.222092 25 H 7.869485 7.077554 7.702390 7.848143 6.370750 26 C 8.496271 8.504353 8.877089 7.631709 7.653615 27 C 8.773715 8.463875 8.930666 8.259155 7.667946 28 H 5.570797 5.870230 5.396176 6.629136 7.080601 29 H 7.409376 7.208027 7.408057 7.500290 7.149528 30 H 3.323690 3.413512 3.537026 3.434847 3.592799 31 H 9.237169 9.427220 9.704369 8.282122 8.661319 32 H 8.763713 8.658341 9.144901 7.766259 7.557852 33 H 8.849404 8.660582 9.002172 8.468409 8.120198 34 H 7.047587 7.485410 7.554360 6.303561 7.152699 35 H 6.872852 7.325717 7.510585 5.697189 6.631641 36 H 7.318094 7.320847 7.193451 7.926063 7.937932 37 H 3.124488 3.670841 3.083933 4.283129 5.000334 38 H 9.785355 9.345901 9.893182 9.260933 8.419794 39 O 4.588464 5.180937 5.407621 2.885985 4.313335 40 H 5.394492 6.068183 6.278681 3.520981 5.111093 41 H 5.116525 4.445387 5.305489 4.305903 2.659079 21 22 23 24 25 21 H 0.000000 22 H 4.282116 0.000000 23 H 2.473422 2.472169 0.000000 24 H 8.987874 7.633839 8.910750 0.000000 25 H 8.565786 7.229024 8.290375 1.754584 0.000000 26 C 9.026658 9.036939 9.655886 2.892264 3.408468 27 C 9.357278 8.831474 9.616983 2.166537 2.211235 28 H 5.576076 6.097858 5.260727 7.407722 6.017027 29 H 7.837305 7.493098 7.834136 3.842290 2.399604 30 H 3.990220 4.120758 4.303491 5.032752 4.619188 31 H 9.680266 9.997867 10.461099 3.898145 4.288882 32 H 9.369954 9.190546 9.996353 2.768334 3.815433 33 H 9.341850 9.018334 9.597125 3.047291 2.442854 34 H 7.396703 8.123509 8.237865 4.083272 3.845651 35 H 7.321124 8.062003 8.361015 4.050366 4.502296 36 H 7.507080 7.510283 7.288583 6.151530 4.556295 37 H 3.297808 4.180895 3.228287 6.960829 6.032166 38 H 10.402878 9.653552 10.581947 2.406990 2.710801 39 O 5.205702 6.113973 6.455088 7.480490 8.138087 40 H 5.941630 7.001497 7.325681 7.521053 8.309806 41 H 6.074616 5.045219 6.356521 6.091831 6.876261 26 27 28 29 30 26 C 0.000000 27 C 1.527111 0.000000 28 H 7.462111 7.044565 0.000000 29 H 3.758315 2.923896 4.272743 0.000000 30 H 5.360691 5.472396 4.276343 4.291542 0.000000 31 H 1.091059 2.186901 7.955237 4.269590 6.179692 32 H 1.093862 2.154192 8.292069 4.656047 5.723552 33 H 2.148087 1.092913 6.453891 2.246094 5.565933 34 H 2.171180 2.819333 5.732107 2.944183 4.088215 35 H 2.196727 3.415887 6.943089 4.390730 4.161757 36 H 6.075642 5.360802 2.474355 2.453509 4.940745 37 H 7.169493 7.075943 2.479343 4.939193 2.453159 38 H 2.185488 1.091124 7.984114 3.763873 6.481361 39 O 7.480441 8.305591 8.864620 8.521047 4.815373 40 H 7.265892 8.230845 9.367264 8.709529 5.312213 41 H 7.057233 7.504368 8.714638 7.882838 4.523417 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467802 3.048192 0.000000 34 H 2.456170 3.061278 2.675034 0.000000 35 H 2.648305 2.450972 3.796078 1.765575 0.000000 36 H 6.449749 7.020806 4.558235 4.703405 6.260127 37 H 7.834165 7.763206 6.827941 5.478701 6.089948 38 H 2.595384 2.476276 1.758670 3.840108 4.294645 39 O 8.184773 7.201524 8.854580 6.909083 5.641499 40 H 7.891025 6.916425 8.820884 6.824306 5.398918 41 H 7.986722 6.653695 8.194012 6.952278 5.820606 36 37 38 39 40 36 H 0.000000 37 H 4.283974 0.000000 38 H 6.152895 8.101833 0.000000 39 O 9.640539 6.597307 9.119259 0.000000 40 H 9.977183 7.202238 9.004446 0.960055 0.000000 41 H 9.221547 6.594296 8.171026 2.582627 3.087511 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3593553 0.1949698 0.1401440 Leave Link 202 at Fri Mar 2 18:18:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.1137749122 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027562057 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.1110187065 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.76D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 393.778 Ang**2 GePol: Cavity volume = 495.048 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147605614 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.0962581451 Hartrees. Leave Link 301 at Fri Mar 2 18:18:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40853 LenP2D= 88058. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 18:18:35 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:18:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 0.000059 0.000030 Rot= 1.000000 0.000015 -0.000024 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18724906257 Leave Link 401 at Fri Mar 2 18:18:43 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2365 710. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2334. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-14 for 1374 1170. E= -1403.72458734948 DIIS: error= 9.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72458734948 IErMin= 1 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.82D-04 OVMax= 8.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72460561291 Delta-E= -0.000018263422 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72460561291 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-01 0.110D+01 Coeff: -0.951D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.01D-04 DE=-1.83D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.07D+00 E= -1403.72460641352 Delta-E= -0.000000800617 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72460641352 IErMin= 2 ErrMin= 1.67D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-01 0.447D+00 0.607D+00 Coeff: -0.541D-01 0.447D+00 0.607D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=4.99D-05 DE=-8.01D-07 OVMax= 9.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.08D-07 CP: 1.00D+00 1.08D+00 7.96D-01 E= -1403.72460654544 Delta-E= -0.000000131919 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72460654544 IErMin= 4 ErrMin= 7.06D-06 ErrMax= 7.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.933D-01 0.224D+00 0.867D+00 Coeff: 0.241D-02-0.933D-01 0.224D+00 0.867D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.42D-05 DE=-1.32D-07 OVMax= 3.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.08D+00 9.45D-01 9.90D-01 E= -1403.72460656673 Delta-E= -0.000000021284 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72460656673 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.562D-01 0.756D-01 0.367D+00 0.611D+00 Coeff: 0.290D-02-0.562D-01 0.756D-01 0.367D+00 0.611D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=2.79D-06 DE=-2.13D-08 OVMax= 9.10D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.08D+00 9.57D-01 1.03D+00 9.17D-01 E= -1403.72460656800 Delta-E= -0.000000001275 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72460656800 IErMin= 6 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.849D-02-0.354D-02 0.108D-01 0.244D+00 0.756D+00 Coeff: 0.833D-03-0.849D-02-0.354D-02 0.108D-01 0.244D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.67D-06 DE=-1.28D-09 OVMax= 4.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.08D+00 9.63D-01 1.04D+00 1.01D+00 CP: 9.93D-01 E= -1403.72460656829 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72460656829 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.404D-02-0.102D-01-0.418D-01 0.913D-02 0.280D+00 Coeff-Com: 0.759D+00 Coeff: -0.620D-04 0.404D-02-0.102D-01-0.418D-01 0.913D-02 0.280D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.82D-07 DE=-2.86D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.03D-09 CP: 1.00D+00 1.08D+00 9.63D-01 1.04D+00 1.04D+00 CP: 1.08D+00 8.83D-01 E= -1403.72460656813 Delta-E= 0.000000000163 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72460656829 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04 0.275D-02-0.494D-02-0.225D-01-0.156D-01 0.813D-01 Coeff-Com: 0.376D+00 0.583D+00 Coeff: -0.971D-04 0.275D-02-0.494D-02-0.225D-01-0.156D-01 0.813D-01 Coeff: 0.376D+00 0.583D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=1.34D-07 DE= 1.63D-10 OVMax= 3.48D-07 Error on total polarization charges = 0.00954 SCF Done: E(RM062X) = -1403.72460657 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790433009D+03 PE=-6.849151897725D+03 EE= 2.272540600003D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 18:31:51 2018, MaxMem= 3087007744 cpu: 9385.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 18:31:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47347858D+02 Leave Link 801 at Fri Mar 2 18:31:52 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 18:31:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 18:31:52 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 18:31:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 18:31:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40853 LenP2D= 88058. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Fri Mar 2 18:32:12 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 18:32:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:36:02 2018, MaxMem= 3087007744 cpu: 2751.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.48431822D+00-3.37662197D-01 3.78111647D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253750 -0.000178262 0.000142824 2 6 -0.000041842 -0.000025832 0.000057046 3 6 -0.000006842 0.000016961 0.000020354 4 6 -0.000019934 -0.000037341 0.000097503 5 6 0.000048504 0.000044792 0.000023278 6 6 0.000036777 -0.000011014 0.000100666 7 6 0.000070204 0.000030030 0.000063712 8 8 -0.000079005 -0.000004564 -0.000140018 9 14 -0.000075866 0.000061755 -0.000148457 10 1 -0.000026156 -0.000014483 -0.000005549 11 6 0.000035472 -0.000052872 0.000077560 12 6 -0.000152670 0.000066634 0.000006921 13 6 0.000036502 -0.000004205 -0.000053441 14 6 0.000069384 -0.000021681 -0.000051120 15 6 0.000064121 -0.000018149 -0.000045416 16 6 0.000133768 -0.000051262 -0.000049102 17 6 0.000126161 -0.000046788 -0.000043666 18 6 0.000160516 -0.000064787 -0.000040547 19 1 0.000004246 -0.000000635 -0.000004098 20 1 0.000003362 -0.000000208 -0.000003983 21 1 0.000013290 -0.000005785 -0.000003903 22 1 0.000012085 -0.000005243 -0.000003693 23 1 0.000017634 -0.000007872 -0.000004950 24 1 -0.000018936 0.000002118 0.000002018 25 1 -0.000015503 0.000008441 -0.000000846 26 6 0.000002855 0.000031931 0.000041326 27 6 -0.000060432 0.000126987 -0.000001876 28 1 0.000009300 0.000004189 0.000005402 29 1 -0.000002085 0.000002198 -0.000000731 30 1 -0.000002478 -0.000006265 0.000009783 31 1 0.000005379 0.000009701 0.000004061 32 1 -0.000003744 -0.000002534 0.000005965 33 1 -0.000000892 0.000017175 -0.000003390 34 1 0.000008495 0.000001894 0.000003707 35 1 0.000010751 -0.000010169 0.000011067 36 1 0.000006158 0.000006421 -0.000000505 37 1 0.000004512 -0.000002072 0.000011019 38 1 -0.000011831 0.000014572 -0.000001046 39 8 -0.000098070 0.000116405 -0.000070693 40 1 -0.000008663 0.000006808 -0.000004051 41 1 -0.000000779 0.000003008 -0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253750 RMS 0.000057332 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:36:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 300 Point Number: 177 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.779152 -0.281261 -1.143467 2 6 1.842894 -0.415360 0.682818 3 6 3.001799 -0.728513 1.395214 4 6 0.658130 -0.212472 1.388647 5 6 2.974959 -0.840866 2.776478 6 6 0.627146 -0.335004 2.772535 7 6 1.784797 -0.647189 3.467982 8 8 -1.380099 -0.243657 -2.190356 9 14 -2.649364 0.697754 -1.774095 10 1 -0.471568 0.014664 -1.964797 11 6 2.064935 -2.043953 -1.694767 12 6 3.503613 0.236889 -1.630209 13 6 -2.740135 1.065596 0.046265 14 6 -3.201720 0.111473 0.958448 15 6 -2.297030 2.293446 0.540756 16 6 -3.218965 0.377526 2.319821 17 6 -2.307023 2.564270 1.903414 18 6 -2.769779 1.605314 2.793041 19 1 -3.558738 -0.846502 0.597215 20 1 -1.941659 3.054259 -0.146789 21 1 -3.584284 -0.369315 3.013730 22 1 -1.958962 3.521834 2.269549 23 1 -2.784177 1.814469 3.855596 24 1 3.408392 0.906034 -2.486984 25 1 3.979512 0.805253 -0.831016 26 6 3.249708 -1.976674 -2.660202 27 6 4.268919 -1.029307 -2.031097 28 1 1.764326 -0.736759 4.546694 29 1 3.936472 -0.886402 0.870321 30 1 -0.252359 0.046806 0.858046 31 1 3.667973 -2.966617 -2.848551 32 1 2.921196 -1.571600 -3.621727 33 1 4.701477 -1.506811 -1.148293 34 1 2.308603 -2.658426 -0.826201 35 1 1.164888 -2.449846 -2.154984 36 1 3.882925 -1.080622 3.315545 37 1 -0.304604 -0.176850 3.300430 38 1 5.090999 -0.800487 -2.711079 39 8 -3.989510 -0.156724 -2.171820 40 1 -3.911305 -0.771259 -2.905262 41 1 -2.586687 1.987402 -2.495503 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.55814 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. Point Number178 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:36:02 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.776126 -0.283334 -1.141775 2 6 0 1.841643 -0.416152 0.684551 3 6 0 3.001589 -0.728005 1.395841 4 6 0 0.657541 -0.213617 1.391588 5 6 0 2.976434 -0.839510 2.777193 6 6 0 0.628256 -0.335329 2.775598 7 6 0 1.786908 -0.646268 3.469919 8 8 0 -1.382356 -0.243898 -2.193657 9 14 0 -2.650354 0.698573 -1.776030 10 1 0 -0.473769 0.011954 -1.965444 11 6 0 2.066044 -2.045549 -1.692399 12 6 0 3.498977 0.238967 -1.629982 13 6 0 -2.739043 1.065434 0.044630 14 6 0 -3.199614 0.110814 0.956810 15 6 0 -2.295051 2.292881 0.539315 16 6 0 -3.214921 0.375960 2.318380 17 6 0 -2.303173 2.562829 1.902160 18 6 0 -2.764864 1.603362 2.791783 19 1 0 -3.557262 -0.846878 0.595443 20 1 0 -1.940430 3.054049 -0.148222 21 1 0 -3.579405 -0.371276 3.012303 22 1 0 -1.954443 3.520087 2.268457 23 1 0 -2.777739 1.811809 3.854498 24 1 0 3.401453 0.907668 -2.486840 25 1 0 3.974080 0.808617 -0.831232 26 6 0 3.249778 -1.975682 -2.658919 27 6 0 4.267125 -1.025429 -2.031165 28 1 0 1.767710 -0.735211 4.548707 29 1 0 3.935766 -0.885553 0.869963 30 1 0 -0.253726 0.044728 0.861864 31 1 0 3.670433 -2.964630 -2.847174 32 1 0 2.919374 -1.571910 -3.620342 33 1 0 4.701794 -1.501487 -1.148626 34 1 0 2.312083 -2.658935 -0.823732 35 1 0 1.166715 -2.454125 -2.151644 36 1 0 3.885187 -1.078277 3.315369 37 1 0 -0.302994 -0.177560 3.304482 38 1 0 5.087951 -0.794759 -2.712035 39 8 0 -3.991756 -0.154107 -2.173430 40 1 0 -3.914512 -0.768843 -2.906805 41 1 0 -2.587050 1.988594 -2.496711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832321 0.000000 3 C 2.852891 1.395944 0.000000 4 C 2.770202 1.393922 2.399828 0.000000 5 C 4.136228 2.417878 1.386074 2.772888 0.000000 6 C 4.082417 2.418950 2.773199 1.389661 2.401695 7 C 4.625966 2.795393 2.404980 2.404604 1.390029 8 O 3.329268 4.325266 5.686636 4.125055 6.638009 9 Si 4.578225 5.241670 6.636290 4.669910 7.399883 10 H 2.414053 3.544980 4.891205 3.549705 5.926340 11 C 1.868860 2.890533 3.485454 3.853677 4.718113 12 C 1.865304 2.921130 3.215281 4.172346 4.567205 13 C 4.859371 4.856674 6.164175 3.871311 6.615315 14 C 5.414554 5.076030 6.273060 3.895116 6.508492 15 C 5.102689 4.946937 6.157417 3.965690 6.527520 16 C 6.108837 5.372679 6.380816 4.025234 6.326196 17 C 5.831541 5.247513 6.263101 4.090863 6.341596 18 C 6.297070 5.453326 6.374630 4.120050 6.239418 19 H 5.637423 5.416792 6.608577 4.335831 6.888343 20 H 5.092943 5.199988 6.411834 4.449506 6.920506 21 H 6.778334 5.899847 6.785992 4.539084 6.576742 22 H 6.325571 5.693242 6.585590 4.640248 6.601397 23 H 7.077433 6.029184 6.774679 4.687155 6.426553 24 H 2.422679 3.774021 4.232084 4.881448 5.562673 25 H 2.473822 2.888762 2.875204 4.121325 4.090520 26 C 2.708767 3.948896 4.249633 5.121638 5.560299 27 C 2.747143 3.691788 3.665299 5.040176 4.982044 28 H 5.708402 3.878010 3.385716 3.387024 2.147126 29 H 3.012275 2.154082 1.083539 3.386791 2.135408 30 H 2.870975 2.152770 3.388115 1.085245 3.858017 31 H 3.699477 4.723590 4.842832 5.883255 6.052378 32 H 3.018399 4.585781 5.087340 5.663946 6.439575 33 H 3.169144 3.566365 3.156467 4.946441 4.339025 34 H 2.455988 2.743412 3.021658 3.691169 4.088806 35 H 2.470536 3.557087 4.350966 4.222988 5.493223 36 H 4.994618 3.396423 2.141968 3.855681 1.082809 37 H 4.909494 3.394175 3.855667 2.140815 3.386865 38 H 3.700738 4.713668 4.607821 6.066794 5.881509 39 O 5.860842 6.501174 7.872479 5.859083 8.575204 40 H 5.977826 6.793787 8.145359 6.299851 8.932970 41 H 5.102432 5.959576 7.332445 5.522315 8.170960 6 7 8 9 10 6 C 0.000000 7 C 1.386088 0.000000 8 O 5.361382 6.502479 0.000000 9 Si 5.703994 7.001276 1.634161 0.000000 10 H 4.879810 5.923436 0.971119 2.290163 0.000000 11 C 4.995506 5.355878 3.922840 5.457253 3.280019 12 C 5.289612 5.451955 4.937438 6.168211 3.993341 13 C 4.556208 5.928471 2.926581 1.859369 3.206507 14 C 4.261411 5.635095 3.654269 2.848782 3.997445 15 C 4.522629 5.821463 3.838931 2.833527 3.846234 16 C 3.935097 5.233478 4.909276 4.145721 5.098781 17 C 4.213726 5.430003 5.049885 4.138244 4.981169 18 C 3.907946 5.122434 5.493479 4.657968 5.514790 19 H 4.746927 6.071492 3.587879 2.972336 4.099227 20 H 5.160887 6.377801 3.920676 2.949918 3.835066 21 H 4.214467 5.392805 5.652015 4.993580 5.879610 22 H 4.668165 5.727106 5.865606 4.980272 5.694323 23 H 4.168336 5.198658 6.538594 5.740938 6.513024 24 H 6.076917 6.364311 4.929187 6.096994 4.011421 25 H 5.050978 5.039872 5.626313 6.692374 4.658805 26 C 6.252769 6.439720 4.967114 6.537790 4.277430 27 C 6.068161 6.046252 5.705596 7.133638 4.853510 28 H 2.145268 1.082618 7.458135 7.847121 6.929404 29 H 3.856659 3.381512 6.170893 7.272394 5.318745 30 H 2.141194 3.382841 3.270065 3.623510 2.836048 31 H 6.912571 6.987713 5.775825 7.383682 5.178022 32 H 6.905535 7.239551 4.722704 6.291140 4.093987 33 H 5.775221 5.528012 6.300040 7.699869 5.453820 34 H 4.603216 4.770962 4.621469 6.066754 4.024689 35 H 5.390450 5.937589 3.374113 4.964938 2.967727 36 H 3.383922 2.147857 7.667632 8.473065 6.933693 37 H 1.082513 2.148196 5.603477 5.664742 5.276097 38 H 7.086190 7.009672 6.514372 7.936467 5.669296 39 O 6.772757 8.092131 2.611022 1.638399 3.528040 40 H 7.287961 8.554754 2.682528 2.242779 3.651645 41 H 6.598186 7.853323 2.554828 1.479034 2.941990 11 12 13 14 15 11 C 0.000000 12 C 2.697444 0.000000 13 C 5.982002 6.511549 0.000000 14 C 6.276572 7.181854 1.398391 0.000000 15 C 6.543827 6.518832 1.395875 2.398740 0.000000 16 C 7.059649 7.790042 2.423174 1.387231 2.772331 17 C 7.297126 7.179227 2.425405 2.776629 1.389347 18 C 7.533930 7.787765 2.799444 2.404960 2.402036 19 H 6.188102 7.478107 2.151700 1.084284 3.384437 20 H 6.666499 6.301384 2.151642 3.386631 1.085284 21 H 7.537141 8.486854 3.402562 2.145159 3.855252 22 H 7.926475 7.463469 3.403869 3.859276 2.147553 23 H 8.313213 8.482365 3.882482 3.386438 3.384503 24 H 3.337057 1.091274 6.643713 7.487842 6.597468 25 H 3.539558 1.090058 6.774888 7.426028 6.586610 26 C 1.529794 2.454685 7.240411 7.682553 7.693794 27 C 2.449523 1.532872 7.600462 8.122267 7.789781 28 H 6.384151 6.490185 6.621167 6.188035 6.461469 29 H 3.377447 2.775798 7.002900 7.205133 7.002489 30 H 4.034210 4.508859 2.808294 2.948158 3.053725 31 H 2.179973 3.431324 8.104649 8.433634 8.642727 32 H 2.160896 2.752589 7.239150 7.824569 7.709058 33 H 2.745700 2.169713 7.961093 8.334544 8.136474 34 H 1.091493 3.233665 6.335523 6.420330 6.899569 35 H 1.089327 3.600599 5.697883 5.941904 6.462132 36 H 5.415038 5.132328 7.692442 7.561160 7.567465 37 H 5.836997 6.243189 4.255115 3.739670 4.209218 38 H 3.425793 2.182721 8.504197 9.108470 8.637912 39 O 6.364423 7.520699 2.824245 3.239765 4.028095 40 H 6.234726 7.589846 3.668415 4.026462 4.885954 41 H 6.210677 6.391567 2.708087 3.978454 3.065176 16 17 18 19 20 16 C 0.000000 17 C 2.405602 0.000000 18 C 1.390388 1.387503 0.000000 19 H 2.140336 3.860874 3.384595 0.000000 20 H 3.857540 2.139380 3.380506 4.287705 0.000000 21 H 1.082931 3.386762 2.147394 2.463311 4.940447 22 H 3.387748 1.082650 2.145807 4.943520 2.461245 23 H 2.147662 2.144963 1.083041 4.277583 4.273876 24 H 8.194465 7.385501 8.146859 7.810417 6.213839 25 H 7.860597 7.067714 7.692283 7.842013 6.363166 26 C 8.490940 8.499223 8.871056 7.628950 7.651147 27 C 8.767180 8.456681 8.923017 8.255421 7.662985 28 H 5.570967 5.869698 5.394434 6.632955 7.083073 29 H 7.404165 7.202855 7.401793 7.498155 7.147506 30 H 3.316599 3.409293 3.529835 3.432097 3.594615 31 H 9.233125 9.423001 9.699352 8.281066 8.659712 32 H 8.757408 8.652692 9.138285 7.761786 7.554654 33 H 8.844168 8.654220 8.995437 8.466540 8.116209 34 H 7.044943 7.483173 7.550795 6.304507 7.153905 35 H 6.869442 7.324157 7.507196 5.696112 6.633855 36 H 7.315759 7.317828 7.189472 7.927269 7.937909 37 H 3.123796 3.671097 3.081452 4.286857 5.004564 38 H 9.778208 9.337715 9.884822 9.256449 8.413359 39 O 4.589205 5.181071 5.408078 2.887105 4.312966 40 H 5.394678 6.068162 6.278770 3.521286 5.110898 41 H 5.116630 4.445267 5.305487 4.306115 2.658705 21 22 23 24 25 21 H 0.000000 22 H 4.282116 0.000000 23 H 2.473424 2.472156 0.000000 24 H 8.978232 7.623858 8.900138 0.000000 25 H 8.556871 7.218554 8.279463 1.754637 0.000000 26 C 9.020788 9.031414 9.648868 2.892460 3.408427 27 C 9.350536 8.823626 9.608385 2.166539 2.211208 28 H 5.575358 6.096025 5.256457 7.407232 6.016246 29 H 7.831469 7.487324 7.826517 3.843079 2.401196 30 H 3.982158 4.116924 4.295238 5.031781 4.617840 31 H 9.675697 9.993021 10.454937 3.898318 4.288778 32 H 9.363099 9.184796 9.988988 2.768670 3.815554 33 H 9.336432 9.011002 9.589191 3.047251 2.442722 34 H 7.393117 8.120664 8.232841 4.083297 3.845284 35 H 7.316438 8.060406 8.356474 4.050687 4.502252 36 H 7.504121 7.506148 7.282708 6.151716 4.556597 37 H 3.295112 4.180099 3.222495 6.959889 6.030757 38 H 10.395694 9.644611 10.572731 2.406917 2.710894 39 O 5.206633 6.113977 6.455586 7.475635 8.135285 40 H 5.941902 7.001438 7.325793 7.517339 8.308204 41 H 6.074783 5.045046 6.356530 6.085282 6.871287 26 27 28 29 30 26 C 0.000000 27 C 1.527105 0.000000 28 H 7.462249 7.044574 0.000000 29 H 3.756590 2.923338 4.272731 0.000000 30 H 5.362138 5.472929 4.276367 4.291542 0.000000 31 H 1.091058 2.186873 7.955483 4.267326 6.181604 32 H 1.093861 2.154195 8.292150 4.654780 5.724706 33 H 2.148068 1.092907 6.454117 2.245189 5.566869 34 H 2.171179 2.819295 5.732378 2.941060 4.090770 35 H 2.196676 3.415878 6.943382 4.388413 4.164511 36 H 6.074636 5.360420 2.474374 2.453511 4.940792 37 H 7.170605 7.076298 2.479291 4.939152 2.453206 38 H 2.185470 1.091123 7.984105 3.763839 6.481591 39 O 7.482891 8.305934 8.871091 8.523078 4.819275 40 H 7.269454 8.232360 9.374082 8.712316 5.316589 41 H 7.057645 7.502051 8.718999 7.883041 4.528028 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467703 3.048174 0.000000 34 H 2.456193 3.061282 2.675063 0.000000 35 H 2.648203 2.450956 3.796096 1.765549 0.000000 36 H 6.448363 7.020011 4.557763 4.701627 6.258696 37 H 7.835735 7.764087 6.828678 5.480693 6.091970 38 H 2.595373 2.476230 1.758645 3.840089 4.294604 39 O 8.189146 7.201905 8.856832 6.916229 5.648042 40 H 7.896608 6.917806 8.824323 6.832431 5.406414 41 H 7.988326 6.652852 8.193000 6.957002 5.826455 36 37 38 39 40 36 H 0.000000 37 H 4.283955 0.000000 38 H 6.152774 8.101957 0.000000 39 O 9.645063 6.604168 9.118202 0.000000 40 H 9.982309 7.209213 9.004607 0.960055 0.000000 41 H 9.223655 6.600225 8.166949 2.582417 3.087684 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3590817 0.1951485 0.1401921 Leave Link 202 at Fri Mar 2 18:36:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.2066867815 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027567078 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.2039300737 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 393.849 Ang**2 GePol: Cavity volume = 495.097 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147595494 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.1891705243 Hartrees. Leave Link 301 at Fri Mar 2 18:36:03 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40861 LenP2D= 88072. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 18:36:06 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:36:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 0.000059 0.000029 Rot= 1.000000 0.000014 -0.000022 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18725393796 Leave Link 401 at Fri Mar 2 18:36:13 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2574 659. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-14 for 1188 1170. E= -1403.72460707536 DIIS: error= 9.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72460707536 IErMin= 1 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.78D-04 OVMax= 8.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72462532119 Delta-E= -0.000018245828 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72462532119 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-01 0.110D+01 Coeff: -0.956D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.00D-04 DE=-1.82D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.07D+00 E= -1403.72462612405 Delta-E= -0.000000802859 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72462612405 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-01 0.443D+00 0.611D+00 Coeff: -0.537D-01 0.443D+00 0.611D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=4.91D-05 DE=-8.03D-07 OVMax= 9.81D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.08D+00 8.03D-01 E= -1403.72462625196 Delta-E= -0.000000127914 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72462625196 IErMin= 4 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.938D-01 0.229D+00 0.862D+00 Coeff: 0.246D-02-0.938D-01 0.229D+00 0.862D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.42D-05 DE=-1.28D-07 OVMax= 3.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 9.53D-01 9.85D-01 E= -1403.72462627340 Delta-E= -0.000000021440 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72462627340 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.560D-01 0.774D-01 0.363D+00 0.613D+00 Coeff: 0.289D-02-0.560D-01 0.774D-01 0.363D+00 0.613D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=2.74D-06 DE=-2.14D-08 OVMax= 8.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.08D+00 9.64D-01 1.02D+00 9.20D-01 E= -1403.72462627466 Delta-E= -0.000000001263 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72462627466 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-03-0.832D-02-0.370D-02 0.973D-02 0.246D+00 0.755D+00 Coeff: 0.825D-03-0.832D-02-0.370D-02 0.973D-02 0.246D+00 0.755D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.68D-06 DE=-1.26D-09 OVMax= 4.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.08D+00 9.71D-01 1.03D+00 1.01D+00 CP: 9.90D-01 E= -1403.72462627479 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72462627479 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-04 0.405D-02-0.104D-01-0.416D-01 0.973D-02 0.279D+00 Coeff-Com: 0.759D+00 Coeff: -0.637D-04 0.405D-02-0.104D-01-0.416D-01 0.973D-02 0.279D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=6.79D-07 DE=-1.22D-10 OVMax= 2.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 1.00D+00 1.08D+00 9.71D-01 1.04D+00 1.05D+00 CP: 1.08D+00 8.88D-01 E= -1403.72462627474 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72462627479 IErMin= 8 ErrMin= 4.70D-08 ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-04 0.274D-02-0.505D-02-0.223D-01-0.155D-01 0.810D-01 Coeff-Com: 0.377D+00 0.582D+00 Coeff: -0.972D-04 0.274D-02-0.505D-02-0.223D-01-0.155D-01 0.810D-01 Coeff: 0.377D+00 0.582D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.35D-07 DE= 5.00D-11 OVMax= 3.46D-07 Error on total polarization charges = 0.00954 SCF Done: E(RM062X) = -1403.72462627 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790402759D+03 PE=-6.849336884389D+03 EE= 2.272632684831D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 9370.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47463537D+02 Leave Link 801 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 18:49:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40861 LenP2D= 88072. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 18:49:41 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 18:49:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:53:30 2018, MaxMem= 3087007744 cpu: 2740.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.48672491D+00-3.38025018D-01 3.80516924D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253638 -0.000179741 0.000144188 2 6 -0.000041758 -0.000025771 0.000057444 3 6 -0.000007211 0.000016591 0.000021021 4 6 -0.000019887 -0.000036799 0.000097603 5 6 0.000047718 0.000044469 0.000023776 6 6 0.000036361 -0.000010444 0.000100618 7 6 0.000069253 0.000030174 0.000063961 8 8 -0.000083493 -0.000002249 -0.000143426 9 14 -0.000077027 0.000063144 -0.000149367 10 1 -0.000021197 -0.000013375 -0.000003963 11 6 0.000036638 -0.000053127 0.000078887 12 6 -0.000153416 0.000066715 0.000006847 13 6 0.000036628 -0.000004090 -0.000053889 14 6 0.000068088 -0.000021454 -0.000051786 15 6 0.000065919 -0.000019090 -0.000045528 16 6 0.000132862 -0.000051183 -0.000049790 17 6 0.000128402 -0.000047866 -0.000043829 18 6 0.000161131 -0.000065680 -0.000040860 19 1 0.000004021 -0.000000475 -0.000004150 20 1 0.000003627 -0.000000241 -0.000004038 21 1 0.000013080 -0.000005801 -0.000003910 22 1 0.000012347 -0.000005434 -0.000003717 23 1 0.000017685 -0.000007983 -0.000004973 24 1 -0.000018999 0.000001911 0.000002235 25 1 -0.000015628 0.000008412 -0.000000917 26 6 0.000003336 0.000031812 0.000041928 27 6 -0.000060725 0.000127566 -0.000002157 28 1 0.000009180 0.000004202 0.000005342 29 1 -0.000002103 0.000002098 -0.000000656 30 1 -0.000002472 -0.000006141 0.000009590 31 1 0.000005371 0.000009842 0.000004141 32 1 -0.000003677 -0.000002718 0.000006180 33 1 -0.000000988 0.000017561 -0.000003793 34 1 0.000008666 0.000001889 0.000003956 35 1 0.000010565 -0.000010308 0.000011093 36 1 0.000006032 0.000006358 -0.000000461 37 1 0.000004410 -0.000001958 0.000010946 38 1 -0.000012153 0.000014517 -0.000000974 39 8 -0.000097356 0.000114911 -0.000070492 40 1 -0.000008576 0.000006746 -0.000003950 41 1 -0.000001017 0.000003008 -0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253638 RMS 0.000057619 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:53:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 300 Point Number: 178 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.776126 -0.283334 -1.141775 2 6 1.841643 -0.416152 0.684551 3 6 3.001589 -0.728005 1.395841 4 6 0.657541 -0.213617 1.391588 5 6 2.976434 -0.839510 2.777193 6 6 0.628256 -0.335329 2.775598 7 6 1.786908 -0.646268 3.469919 8 8 -1.382356 -0.243898 -2.193657 9 14 -2.650354 0.698573 -1.776030 10 1 -0.473769 0.011954 -1.965444 11 6 2.066044 -2.045549 -1.692399 12 6 3.498977 0.238967 -1.629982 13 6 -2.739043 1.065434 0.044630 14 6 -3.199614 0.110814 0.956810 15 6 -2.295051 2.292881 0.539315 16 6 -3.214921 0.375960 2.318380 17 6 -2.303173 2.562829 1.902160 18 6 -2.764864 1.603362 2.791783 19 1 -3.557262 -0.846878 0.595443 20 1 -1.940430 3.054049 -0.148222 21 1 -3.579405 -0.371276 3.012303 22 1 -1.954443 3.520087 2.268457 23 1 -2.777739 1.811809 3.854498 24 1 3.401453 0.907668 -2.486840 25 1 3.974080 0.808617 -0.831232 26 6 3.249778 -1.975682 -2.658919 27 6 4.267125 -1.025429 -2.031165 28 1 1.767710 -0.735211 4.548707 29 1 3.935766 -0.885553 0.869963 30 1 -0.253726 0.044728 0.861864 31 1 3.670433 -2.964630 -2.847174 32 1 2.919374 -1.571910 -3.620342 33 1 4.701794 -1.501487 -1.148626 34 1 2.312083 -2.658935 -0.823732 35 1 1.166715 -2.454125 -2.151644 36 1 3.885187 -1.078277 3.315369 37 1 -0.302994 -0.177560 3.304482 38 1 5.087951 -0.794759 -2.712035 39 8 -3.991756 -0.154107 -2.173430 40 1 -3.914512 -0.768843 -2.906805 41 1 -2.587050 1.988594 -2.496711 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.67459 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. Point Number179 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:53:31 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.773112 -0.285422 -1.140073 2 6 0 1.840400 -0.416940 0.686292 3 6 0 3.001373 -0.727512 1.396486 4 6 0 0.656957 -0.214738 1.394518 5 6 0 2.977878 -0.838169 2.777924 6 6 0 0.629347 -0.335634 2.778648 7 6 0 1.788984 -0.645345 3.471855 8 8 0 -1.384594 -0.244059 -2.196996 9 14 0 -2.651355 0.699407 -1.777969 10 1 0 -0.475955 0.009264 -1.966026 11 6 0 2.067179 -2.047151 -1.690002 12 6 0 3.494333 0.241040 -1.629759 13 6 0 -2.737951 1.065271 0.042991 14 6 0 -3.197555 0.110169 0.955157 15 6 0 -2.293022 2.292293 0.537879 16 6 0 -3.210926 0.374401 2.316922 17 6 0 -2.299272 2.561357 1.900909 18 6 0 -2.759949 1.601395 2.790519 19 1 0 -3.555874 -0.847222 0.593649 20 1 0 -1.939115 3.053806 -0.149643 21 1 0 -3.574613 -0.373219 3.010852 22 1 0 -1.949838 3.518294 2.267375 23 1 0 -2.771303 1.809131 3.853392 24 1 0 3.394495 0.909294 -2.486696 25 1 0 3.968640 0.811976 -0.831453 26 6 0 3.249857 -1.974699 -2.657622 27 6 0 4.265326 -1.021543 -2.031245 28 1 0 1.771040 -0.733664 4.550715 29 1 0 3.935057 -0.884737 0.869634 30 1 0 -0.255069 0.042682 0.865649 31 1 0 3.672910 -2.962644 -2.845770 32 1 0 2.917550 -1.572256 -3.618944 33 1 0 4.702123 -1.496133 -1.148974 34 1 0 2.315606 -2.659424 -0.821230 35 1 0 1.168578 -2.458431 -2.148257 36 1 0 3.887406 -1.075963 3.315220 37 1 0 -0.301408 -0.178237 3.308504 38 1 0 5.084878 -0.789024 -2.713018 39 8 0 -3.993980 -0.151530 -2.175030 40 1 0 -3.917667 -0.766486 -2.908317 41 1 0 -2.587498 1.989805 -2.497918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832330 0.000000 3 C 2.852753 1.395954 0.000000 4 C 2.770370 1.393918 2.399839 0.000000 5 C 4.136144 2.417894 1.386062 2.772932 0.000000 6 C 4.082535 2.418928 2.773166 1.389674 2.401696 7 C 4.625978 2.795384 2.404952 2.404628 1.390033 8 O 3.330151 4.329414 5.690654 4.131315 6.643339 9 Si 4.577412 5.243536 6.638267 4.673892 7.403281 10 H 2.413988 3.547103 4.892968 3.553438 5.928926 11 C 1.868847 2.890638 3.484333 3.854962 4.717348 12 C 1.865357 2.921048 3.215472 4.171893 4.567174 13 C 4.855276 4.855109 6.163267 3.871750 6.616166 14 C 5.408698 5.072585 6.270820 3.893053 6.508287 15 C 5.098390 4.944406 6.155245 3.965024 6.526866 16 C 6.101378 5.366662 6.376054 4.019755 6.323301 17 C 5.825464 5.242370 6.258430 4.086861 6.338316 18 C 6.289537 5.446528 6.368671 4.113685 6.234926 19 H 5.632007 5.414194 6.607296 4.334671 6.889199 20 H 5.090385 5.199000 6.410717 4.450551 6.920617 21 H 6.770233 5.893035 6.780508 4.532531 6.573095 22 H 6.319756 5.687864 6.580259 4.636032 6.597107 23 H 7.069197 6.021106 6.767180 4.679217 6.420118 24 H 2.422730 3.773852 4.232349 4.880716 5.562680 25 H 2.473838 2.888458 2.875646 4.120235 4.090500 26 C 2.708762 3.949043 4.248883 5.122542 5.559750 27 C 2.747215 3.691993 3.665156 5.040547 4.981892 28 H 5.708415 3.878001 3.385693 3.387041 2.147131 29 H 3.011994 2.154074 1.083539 3.386789 2.135398 30 H 2.871252 2.152768 3.388126 1.085246 3.858062 31 H 3.699481 4.723787 4.841851 5.884472 6.051644 32 H 3.018358 4.585855 5.086763 5.664622 6.439134 33 H 3.169386 3.566836 3.156374 4.947191 4.338947 34 H 2.455982 2.743570 3.020070 3.692850 4.087723 35 H 2.470600 3.557204 4.349761 4.224591 5.492365 36 H 4.994480 3.396441 2.141965 3.855724 1.082808 37 H 4.909680 3.394159 3.855629 2.140826 3.386849 38 H 3.700753 4.713851 4.607907 6.066972 5.881522 39 O 5.860752 6.503660 7.875433 5.863180 8.579629 40 H 5.978551 6.796965 8.148985 6.304443 8.937954 41 H 5.102482 5.961367 7.333872 5.526080 8.173454 6 7 8 9 10 6 C 0.000000 7 C 1.386079 0.000000 8 O 5.368554 6.509109 0.000000 9 Si 5.709384 7.006113 1.634134 0.000000 10 H 4.883910 5.926973 0.971157 2.289984 0.000000 11 C 4.996547 5.356045 3.927204 5.460392 3.282159 12 C 5.289116 5.451637 4.935687 6.164539 3.991238 13 C 4.559062 5.930975 2.926339 1.859369 3.204361 14 C 4.262515 5.636501 3.653543 2.848775 3.993821 15 C 4.524078 5.822431 3.838992 2.833521 3.844931 16 C 3.932560 5.231907 4.908506 4.145707 5.094805 17 C 4.211863 5.428135 5.049735 4.138233 4.979042 18 C 3.903787 5.119068 5.492960 4.657946 5.511464 19 H 4.748896 6.073906 3.586915 2.972337 4.095291 20 H 5.163350 6.379474 3.921105 2.949903 3.835274 21 H 4.210535 5.390246 5.651066 4.993570 5.875142 22 H 4.665443 5.724112 5.865613 4.980268 5.692742 23 H 4.161671 5.192903 6.538023 5.740915 6.509514 24 H 6.076161 6.363874 4.924820 6.090866 4.007685 25 H 5.049824 5.039161 5.624681 6.688266 4.656826 26 C 6.253530 6.439861 4.968444 6.538267 4.277393 27 C 6.068433 6.046313 5.705572 7.132060 4.852479 28 H 2.145254 1.082618 7.465209 7.852612 6.933170 29 H 3.856626 3.381492 6.173603 7.273248 5.319514 30 H 2.141233 3.382875 3.276865 3.627973 2.840474 31 H 6.913649 6.987950 5.778405 7.385603 5.178732 32 H 6.906106 7.239631 4.721704 6.289860 4.092581 33 H 5.775853 5.528316 6.301918 7.699978 5.454015 34 H 4.604627 4.771207 4.627980 6.071885 4.028059 35 H 5.391793 5.937832 3.380016 4.970004 2.971063 36 H 3.383925 2.147868 7.672716 8.476314 6.936007 37 H 1.082509 2.148165 5.611431 5.671395 5.280748 38 H 7.086305 7.009723 6.512860 7.933413 5.667286 39 O 6.778493 8.097767 2.611118 1.638412 3.527894 40 H 7.294007 8.560790 2.682418 2.242782 3.651723 41 H 6.602871 7.857213 2.554933 1.479031 2.943479 11 12 13 14 15 11 C 0.000000 12 C 2.697446 0.000000 13 C 5.981615 6.505291 0.000000 14 C 6.274418 7.174976 1.398393 0.000000 15 C 6.542598 6.511511 1.395872 2.398743 0.000000 16 C 7.055335 7.781681 2.423173 1.387228 2.772337 17 C 7.293757 7.170450 2.425402 2.776632 1.389348 18 C 7.529152 7.778526 2.799432 2.404955 2.402030 19 H 6.186568 7.472166 2.151709 1.084287 3.384444 20 H 6.666549 6.294820 2.151631 3.386629 1.085282 21 H 7.531925 8.478359 3.402566 2.145162 3.855260 22 H 7.922844 7.454331 3.403870 3.859279 2.147560 23 H 8.307288 8.472428 3.882473 3.386433 3.384498 24 H 3.337223 1.091271 6.635552 7.479310 6.588520 25 H 3.539388 1.090059 6.768100 7.418818 6.578360 26 C 1.529792 2.454744 7.237995 7.679060 7.690381 27 C 2.449524 1.532885 7.596258 8.117509 7.784204 28 H 6.384317 6.489842 6.624708 6.190883 6.463426 29 H 3.375190 2.776432 7.001065 7.202173 6.999468 30 H 4.036284 4.508261 2.808409 2.944620 3.053103 31 H 2.179977 3.431350 8.103591 8.431638 8.640358 32 H 2.160897 2.752740 7.235400 7.819685 7.704802 33 H 2.745771 2.169719 7.958409 8.331416 8.132017 34 H 1.091493 3.233544 6.337087 6.420369 6.899719 35 H 1.089327 3.600711 5.699036 5.940707 6.462769 36 H 5.413749 5.132428 7.693356 7.561314 7.566800 37 H 5.838502 6.242586 4.259887 3.742872 4.212649 38 H 3.425778 2.182732 8.498862 9.102899 8.631122 39 O 6.369167 7.518395 2.824505 3.240502 4.028077 40 H 6.240415 7.588647 3.668416 4.026601 4.885884 41 H 6.214159 6.387531 2.708065 3.978559 3.065008 16 17 18 19 20 16 C 0.000000 17 C 2.405610 0.000000 18 C 1.390392 1.387500 0.000000 19 H 2.140332 3.860879 3.384592 0.000000 20 H 3.857545 2.139388 3.380505 4.287704 0.000000 21 H 1.082932 3.386769 2.147399 2.463312 4.940453 22 H 3.387752 1.082649 2.145801 4.943525 2.461268 23 H 2.147664 2.144958 1.083043 4.277580 4.273878 24 H 8.184891 7.375594 8.136657 7.802660 6.205494 25 H 7.851745 7.057823 7.682173 7.835953 6.355489 26 C 8.485639 8.494048 8.865013 7.626266 7.648612 27 C 8.760682 8.449435 8.915363 8.251764 7.657936 28 H 5.571142 5.869079 5.392649 6.636813 7.085447 29 H 7.398995 7.197635 7.395523 7.496107 7.145414 30 H 3.309580 3.405034 3.522661 3.429464 3.596345 31 H 9.229109 9.418733 9.694323 8.280092 8.658037 32 H 8.751125 8.647010 9.131663 7.757372 7.551404 33 H 8.838986 8.647806 8.988705 8.464770 8.112130 34 H 7.042346 7.480889 7.547222 6.305571 7.155045 35 H 6.866063 7.322569 7.503801 5.695128 6.636036 36 H 7.313444 7.314736 7.185464 7.928536 7.937797 37 H 3.123130 3.671262 3.078933 4.290633 5.008689 38 H 9.771091 9.329473 9.876454 9.252028 8.406826 39 O 4.589925 5.181223 5.408535 2.888167 4.312637 40 H 5.394833 6.068146 6.278845 3.521530 5.110732 41 H 5.116725 4.445157 5.305484 4.306304 2.658363 21 22 23 24 25 21 H 0.000000 22 H 4.282117 0.000000 23 H 2.473425 2.472143 0.000000 24 H 8.968631 7.613802 8.889515 0.000000 25 H 8.548021 7.208002 8.268550 1.754691 0.000000 26 C 9.014972 9.025819 9.641838 2.892673 3.408387 27 C 9.343859 8.815697 9.599781 2.166544 2.211179 28 H 5.574684 6.094074 5.252138 7.406759 6.015496 29 H 7.825701 7.481467 7.818887 3.843918 2.402845 30 H 3.974197 4.113023 4.287002 5.030761 4.616459 31 H 9.671181 9.988099 10.448756 3.898507 4.288670 32 H 9.356285 9.178994 9.981615 2.769035 3.815686 33 H 9.331101 9.003583 9.581259 3.047207 2.442577 34 H 7.389605 8.117739 8.227801 4.083323 3.844898 35 H 7.311798 8.058758 8.351918 4.051027 4.502209 36 H 7.501214 7.501906 7.276798 6.151946 4.556952 37 H 3.292490 4.179188 3.216662 6.958934 6.029351 38 H 10.388570 9.635588 10.563510 2.406845 2.710992 39 O 5.207532 6.114008 6.456083 7.470746 8.132457 40 H 5.942130 7.001391 7.325889 7.513569 8.306549 41 H 6.074934 5.044889 6.356537 6.078806 6.866392 26 27 28 29 30 26 C 0.000000 27 C 1.527099 0.000000 28 H 7.462385 7.044610 0.000000 29 H 3.754870 2.922823 4.272721 0.000000 30 H 5.363559 5.473439 4.276394 4.291535 0.000000 31 H 1.091058 2.186843 7.955719 4.265050 6.183497 32 H 1.093860 2.154199 8.292229 4.653530 5.725828 33 H 2.148050 1.092899 6.454383 2.244321 5.567801 34 H 2.171176 2.819255 5.732617 2.937883 4.093324 35 H 2.196627 3.415872 6.943631 4.386067 4.167249 36 H 6.073635 5.360082 2.474392 2.453514 4.940836 37 H 7.171710 7.076661 2.479239 4.939115 2.453262 38 H 2.185451 1.091122 7.984135 3.763861 6.481792 39 O 7.485320 8.306246 8.877499 8.525092 4.823163 40 H 7.272966 8.233813 9.380812 8.715054 5.320920 41 H 7.058153 7.499813 8.723381 7.883345 4.532670 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467600 3.048155 0.000000 34 H 2.456213 3.061287 2.675094 0.000000 35 H 2.648100 2.450944 3.796119 1.765523 0.000000 36 H 6.446967 7.019228 4.557339 4.699800 6.257222 37 H 7.837297 7.764955 6.829442 5.482677 6.093964 38 H 2.595361 2.476180 1.758618 3.840069 4.294564 39 O 8.193501 7.202263 8.859060 6.923379 5.654601 40 H 7.902144 6.919136 8.827709 6.840529 5.413895 41 H 7.990023 6.652107 8.192069 6.961827 5.832424 36 37 38 39 40 36 H 0.000000 37 H 4.283937 0.000000 38 H 6.152718 8.102091 0.000000 39 O 9.649542 6.610972 9.117099 0.000000 40 H 9.987359 7.216109 9.004692 0.960054 0.000000 41 H 9.225827 6.606145 8.162936 2.582201 3.087866 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3588099 0.1953269 0.1402402 Leave Link 202 at Fri Mar 2 18:53:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.3000260706 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027572131 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.2972688575 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.69D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 393.918 Ang**2 GePol: Cavity volume = 495.144 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147585832 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.2825102742 Hartrees. Leave Link 301 at Fri Mar 2 18:53:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40867 LenP2D= 88079. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 18:53:34 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:53:34 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000066 0.000059 0.000030 Rot= 1.000000 0.000014 -0.000020 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18725858621 Leave Link 401 at Fri Mar 2 18:53:42 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2849. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2598 646. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 7.12D-14 for 1234 1172. E= -1403.72462674377 DIIS: error= 9.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72462674377 IErMin= 1 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.78D-04 OVMax= 8.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72464508331 Delta-E= -0.000018339544 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72464508331 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.01D-04 DE=-1.83D-05 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.07D+00 E= -1403.72464588910 Delta-E= -0.000000805789 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72464588910 IErMin= 2 ErrMin= 1.70D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.448D+00 0.606D+00 Coeff: -0.543D-01 0.448D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=5.04D-05 DE=-8.06D-07 OVMax= 9.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.07D-07 CP: 1.00D+00 1.08D+00 7.98D-01 E= -1403.72464602174 Delta-E= -0.000000132639 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72464602174 IErMin= 4 ErrMin= 7.08D-06 ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.932D-01 0.223D+00 0.868D+00 Coeff: 0.241D-02-0.932D-01 0.223D+00 0.868D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.42D-05 DE=-1.33D-07 OVMax= 3.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.09D+00 9.47D-01 9.90D-01 E= -1403.72464604329 Delta-E= -0.000000021549 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72464604329 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.563D-01 0.754D-01 0.367D+00 0.611D+00 Coeff: 0.291D-02-0.563D-01 0.754D-01 0.367D+00 0.611D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=2.82D-06 DE=-2.15D-08 OVMax= 9.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.09D+00 9.59D-01 1.03D+00 9.18D-01 E= -1403.72464604439 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72464604439 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-03-0.855D-02-0.342D-02 0.112D-01 0.244D+00 0.756D+00 Coeff: 0.839D-03-0.855D-02-0.342D-02 0.112D-01 0.244D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.68D-06 DE=-1.10D-09 OVMax= 4.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.09D+00 9.65D-01 1.04D+00 1.01D+00 CP: 9.92D-01 E= -1403.72464604465 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72464604465 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-04 0.399D-02-0.101D-01-0.415D-01 0.946D-02 0.279D+00 Coeff-Com: 0.759D+00 Coeff: -0.603D-04 0.399D-02-0.101D-01-0.415D-01 0.946D-02 0.279D+00 Coeff: 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.87D-07 DE=-2.58D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 1.09D+00 9.65D-01 1.04D+00 1.04D+00 CP: 1.08D+00 8.86D-01 E= -1403.72464604471 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72464604471 IErMin= 8 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-04 0.275D-02-0.491D-02-0.225D-01-0.159D-01 0.804D-01 Coeff-Com: 0.379D+00 0.582D+00 Coeff: -0.981D-04 0.275D-02-0.491D-02-0.225D-01-0.159D-01 0.804D-01 Coeff: 0.379D+00 0.582D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=1.39D-07 DE=-6.32D-11 OVMax= 3.48D-07 Error on total polarization charges = 0.00953 SCF Done: E(RM062X) = -1403.72464604 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398790348458D+03 PE=-6.849522677872D+03 EE= 2.272725173096D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 19:06:53 2018, MaxMem= 3087007744 cpu: 9422.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:06:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47571750D+02 Leave Link 801 at Fri Mar 2 19:06:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:06:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:06:54 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:06:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:06:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40867 LenP2D= 88079. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 19:07:14 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:07:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:11:04 2018, MaxMem= 3087007744 cpu: 2753.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.48917984D+00-3.38450747D-01 3.83006281D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000253174 -0.000181680 0.000145638 2 6 -0.000041621 -0.000025759 0.000057811 3 6 -0.000007450 0.000016109 0.000021681 4 6 -0.000019754 -0.000036266 0.000097560 5 6 0.000046858 0.000044115 0.000024292 6 6 0.000035924 -0.000009773 0.000100427 7 6 0.000068240 0.000030362 0.000064167 8 8 -0.000071633 0.000003095 -0.000141598 9 14 -0.000077906 0.000064380 -0.000150183 10 1 -0.000031823 -0.000015394 -0.000007464 11 6 0.000037766 -0.000053617 0.000080023 12 6 -0.000154314 0.000066711 0.000006665 13 6 0.000036899 -0.000004061 -0.000054306 14 6 0.000066678 -0.000021142 -0.000052452 15 6 0.000067739 -0.000020022 -0.000045613 16 6 0.000131595 -0.000050933 -0.000050413 17 6 0.000130440 -0.000048873 -0.000043911 18 6 0.000161398 -0.000066468 -0.000041253 19 1 0.000003800 -0.000000294 -0.000004230 20 1 0.000003904 -0.000000313 -0.000004084 21 1 0.000012838 -0.000005835 -0.000003884 22 1 0.000012631 -0.000005630 -0.000003729 23 1 0.000017718 -0.000008072 -0.000004897 24 1 -0.000019140 0.000001777 0.000002379 25 1 -0.000015809 0.000008417 -0.000000969 26 6 0.000003673 0.000031609 0.000042524 27 6 -0.000061143 0.000128071 -0.000002388 28 1 0.000009093 0.000004231 0.000005359 29 1 -0.000002110 0.000001989 -0.000000565 30 1 -0.000002720 -0.000006023 0.000009406 31 1 0.000005411 0.000009979 0.000004218 32 1 -0.000003647 -0.000002899 0.000006363 33 1 -0.000001005 0.000017853 -0.000004007 34 1 0.000008828 0.000001992 0.000004021 35 1 0.000010640 -0.000010129 0.000011296 36 1 0.000005978 0.000006303 -0.000000373 37 1 0.000004302 -0.000001829 0.000010892 38 1 -0.000012307 0.000014610 -0.000001074 39 8 -0.000097129 0.000113678 -0.000070129 40 1 -0.000008465 0.000006479 -0.000003990 41 1 -0.000001202 0.000003251 -0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253174 RMS 0.000057668 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:11:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 300 Point Number: 179 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.773112 -0.285422 -1.140073 2 6 1.840400 -0.416940 0.686292 3 6 3.001373 -0.727512 1.396486 4 6 0.656957 -0.214738 1.394518 5 6 2.977878 -0.838169 2.777924 6 6 0.629347 -0.335634 2.778648 7 6 1.788984 -0.645345 3.471855 8 8 -1.384594 -0.244059 -2.196996 9 14 -2.651355 0.699407 -1.777969 10 1 -0.475955 0.009264 -1.966026 11 6 2.067179 -2.047151 -1.690002 12 6 3.494333 0.241040 -1.629759 13 6 -2.737951 1.065271 0.042991 14 6 -3.197555 0.110169 0.955157 15 6 -2.293022 2.292293 0.537879 16 6 -3.210926 0.374401 2.316922 17 6 -2.299272 2.561357 1.900909 18 6 -2.759949 1.601395 2.790519 19 1 -3.555874 -0.847222 0.593649 20 1 -1.939115 3.053806 -0.149643 21 1 -3.574613 -0.373219 3.010852 22 1 -1.949838 3.518294 2.267375 23 1 -2.771303 1.809131 3.853392 24 1 3.394495 0.909294 -2.486696 25 1 3.968640 0.811976 -0.831453 26 6 3.249857 -1.974699 -2.657622 27 6 4.265326 -1.021543 -2.031245 28 1 1.771040 -0.733664 4.550715 29 1 3.935057 -0.884737 0.869634 30 1 -0.255069 0.042682 0.865649 31 1 3.672910 -2.962644 -2.845770 32 1 2.917550 -1.572256 -3.618944 33 1 4.702123 -1.496133 -1.148974 34 1 2.315606 -2.659424 -0.821230 35 1 1.168578 -2.458431 -2.148257 36 1 3.887406 -1.075963 3.315220 37 1 -0.301408 -0.178237 3.308504 38 1 5.084878 -0.789024 -2.713018 39 8 -3.993980 -0.151530 -2.175030 40 1 -3.917667 -0.766486 -2.908317 41 1 -2.587498 1.989805 -2.497918 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.79104 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. Point Number180 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:11:05 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.770106 -0.287520 -1.138364 2 6 0 1.839161 -0.417727 0.688038 3 6 0 3.001146 -0.727034 1.397147 4 6 0 0.656372 -0.215843 1.397439 5 6 0 2.979294 -0.836840 2.778667 6 6 0 0.630418 -0.335918 2.781685 7 6 0 1.791026 -0.644417 3.473790 8 8 0 -1.386804 -0.244163 -2.200338 9 14 0 -2.652361 0.700251 -1.779915 10 1 0 -0.478156 0.006712 -1.966762 11 6 0 2.068342 -2.048759 -1.687576 12 6 0 3.489680 0.243108 -1.629535 13 6 0 -2.736862 1.065108 0.041345 14 6 0 -3.195548 0.109539 0.953487 15 6 0 -2.290943 2.291682 0.536445 16 6 0 -3.206980 0.372850 2.315445 17 6 0 -2.295319 2.559855 1.899658 18 6 0 -2.755035 1.599414 2.789244 19 1 0 -3.554578 -0.847531 0.591828 20 1 0 -1.937711 3.053528 -0.151053 21 1 0 -3.569907 -0.375142 3.009374 22 1 0 -1.945138 3.516451 2.266301 23 1 0 -2.764864 1.806432 3.852274 24 1 0 3.387515 0.910913 -2.486546 25 1 0 3.963191 0.815330 -0.831677 26 6 0 3.249945 -1.973725 -2.656308 27 6 0 4.263522 -1.017645 -2.031336 28 1 0 1.774324 -0.732112 4.552722 29 1 0 3.934339 -0.883955 0.869333 30 1 0 -0.256396 0.040654 0.869400 31 1 0 3.675408 -2.960657 -2.844338 32 1 0 2.915724 -1.572638 -3.617533 33 1 0 4.702470 -1.490744 -1.149341 34 1 0 2.319174 -2.659891 -0.818692 35 1 0 1.170477 -2.462761 -2.144821 36 1 0 3.889583 -1.073675 3.315095 37 1 0 -0.299845 -0.178881 3.312503 38 1 0 5.081777 -0.783274 -2.714032 39 8 0 -3.996184 -0.148985 -2.176618 40 1 0 -3.920796 -0.764158 -2.909818 41 1 0 -2.587988 1.991028 -2.499134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832339 0.000000 3 C 2.852621 1.395964 0.000000 4 C 2.770530 1.393914 2.399851 0.000000 5 C 4.136064 2.417911 1.386050 2.772976 0.000000 6 C 4.082648 2.418907 2.773134 1.389687 2.401698 7 C 4.625989 2.795375 2.404925 2.404652 1.390037 8 O 3.331028 4.333553 5.694661 4.137556 6.648652 9 Si 4.576626 5.245420 6.640257 4.677875 7.406677 10 H 2.414021 3.549375 4.894876 3.557321 5.931664 11 C 1.868834 2.890732 3.483187 3.856236 4.716557 12 C 1.865408 2.920969 3.215687 4.171432 4.567169 13 C 4.851194 4.853555 6.162362 3.872191 6.617007 14 C 5.402891 5.069198 6.268629 3.891048 6.508117 15 C 5.094054 4.941825 6.153021 3.964298 6.526148 16 C 6.093954 5.360690 6.371330 4.014322 6.320435 17 C 5.819348 5.237170 6.253695 4.082794 6.334962 18 C 6.282001 5.439721 6.362697 4.107308 6.230407 19 H 5.626673 5.411692 6.606102 4.333606 6.890128 20 H 5.087759 5.197927 6.409514 4.451503 6.920633 21 H 6.762186 5.886292 6.775090 4.526052 6.569507 22 H 6.313872 5.682393 6.574825 4.631716 6.592700 23 H 7.060953 6.013012 6.759657 4.671259 6.413647 24 H 2.422776 3.773681 4.232637 4.879965 5.562711 25 H 2.473854 2.888160 2.876121 4.119141 4.090514 26 C 2.708756 3.949188 4.248132 5.123439 5.559201 27 C 2.747290 3.692211 3.665043 5.040924 4.981773 28 H 5.708427 3.877993 3.385672 3.387058 2.147135 29 H 3.011724 2.154068 1.083540 3.386788 2.135389 30 H 2.871503 2.152757 3.388133 1.085247 3.858107 31 H 3.699484 4.723979 4.840857 5.885682 6.050898 32 H 3.018318 4.585929 5.086192 5.665290 6.438697 33 H 3.169641 3.567333 3.156320 4.947966 4.338914 34 H 2.455974 2.743710 3.018437 3.694525 4.086596 35 H 2.470665 3.557301 4.348521 4.226175 5.491464 36 H 4.994349 3.396458 2.141963 3.855767 1.082807 37 H 4.909859 3.394143 3.855594 2.140838 3.386834 38 H 3.700765 4.714050 4.608034 6.067156 5.881586 39 O 5.860654 6.506129 7.878360 5.867250 8.584013 40 H 5.979264 6.800123 8.152582 6.309007 8.942895 41 H 5.102594 5.963205 7.335345 5.529867 8.175980 6 7 8 9 10 6 C 0.000000 7 C 1.386071 0.000000 8 O 5.375700 6.515715 0.000000 9 Si 5.714759 7.010937 1.634109 0.000000 10 H 4.888157 5.930663 0.971152 2.289777 0.000000 11 C 4.997574 5.356191 3.931606 5.463573 3.284442 12 C 5.288621 5.451335 4.933897 6.160865 3.989151 13 C 4.561898 5.933458 2.926089 1.859368 3.202257 14 C 4.263655 5.637934 3.652845 2.848768 3.990320 15 C 4.525454 5.823328 3.839005 2.833513 3.843609 16 C 3.930057 5.230359 4.907754 4.145693 5.090957 17 C 4.209918 5.426184 5.049544 4.138220 4.976930 18 C 3.899597 5.115667 5.492428 4.657923 5.508219 19 H 4.750938 6.076385 3.586013 2.972337 4.091514 20 H 5.165711 6.381047 3.921459 2.949886 3.835387 21 H 4.206674 5.387745 5.650150 4.993561 5.870832 22 H 4.662602 5.720995 5.865563 4.980262 5.691145 23 H 4.154968 5.187103 6.537439 5.740892 6.506090 24 H 6.075395 6.363445 4.920389 6.084719 4.003893 25 H 5.048676 5.038473 5.623006 6.684155 4.654873 26 C 6.254286 6.440000 4.969781 6.538764 4.277422 27 C 6.068721 6.046399 5.705525 7.130485 4.851493 28 H 2.145242 1.082619 7.472258 7.858085 6.937089 29 H 3.856596 3.381473 6.176307 7.274121 5.320416 30 H 2.141279 3.382914 3.283632 3.632435 2.845021 31 H 6.914721 6.988176 5.781008 7.387551 5.179528 32 H 6.906670 7.239710 4.720703 6.288596 4.091187 33 H 5.776522 5.528663 6.303794 7.700106 5.454304 34 H 4.606025 4.771423 4.634539 6.077061 4.031611 35 H 5.393106 5.938034 3.385992 4.975128 2.974557 36 H 3.383928 2.147880 7.677783 8.479562 6.938472 37 H 1.082505 2.148134 5.619356 5.678021 5.285535 38 H 7.086440 7.009812 6.511302 7.930342 5.665275 39 O 6.784184 8.103355 2.611223 1.638424 3.527719 40 H 7.300009 8.566779 2.682326 2.242788 3.651762 41 H 6.607561 7.861117 2.555035 1.479028 2.944881 11 12 13 14 15 11 C 0.000000 12 C 2.697447 0.000000 13 C 5.981248 6.499027 0.000000 14 C 6.272321 7.168132 1.398395 0.000000 15 C 6.541335 6.504131 1.395869 2.398746 0.000000 16 C 7.051056 7.773349 2.423172 1.387225 2.772343 17 C 7.290344 7.161616 2.425398 2.776635 1.389348 18 C 7.524364 7.769275 2.799422 2.404950 2.402025 19 H 6.185133 7.466292 2.151715 1.084289 3.384450 20 H 6.666536 6.288158 2.151621 3.386626 1.085281 21 H 7.526765 8.469916 3.402570 2.145165 3.855267 22 H 7.919137 7.445103 3.403871 3.859282 2.147567 23 H 8.301344 8.462478 3.882464 3.386429 3.384493 24 H 3.337398 1.091269 6.627367 7.470793 6.579504 25 H 3.539212 1.090059 6.761306 7.411646 6.570050 26 C 1.529789 2.454808 7.235585 7.675610 7.686924 27 C 2.449526 1.532897 7.592051 8.112795 7.778570 28 H 6.384460 6.489515 6.628222 6.193747 6.465308 29 H 3.372906 2.777110 6.999238 7.199264 6.996400 30 H 4.038340 4.507633 2.808539 2.941162 3.052436 31 H 2.179981 3.431378 8.102540 8.429687 8.637945 32 H 2.160898 2.752906 7.231655 7.814832 7.700512 33 H 2.745853 2.169722 7.955739 8.328355 8.127512 34 H 1.091493 3.233412 6.338674 6.420477 6.899830 35 H 1.089327 3.600826 5.700218 5.939564 6.463385 36 H 5.412433 5.132564 7.694258 7.561500 7.566071 37 H 5.839996 6.241980 4.264626 3.746097 4.216000 38 H 3.425763 2.182743 8.493512 9.097359 8.624266 39 O 6.373914 7.516062 2.824761 3.241205 4.028078 40 H 6.246107 7.587414 3.668416 4.026717 4.885826 41 H 6.217710 6.383531 2.708048 3.978659 3.064860 16 17 18 19 20 16 C 0.000000 17 C 2.405617 0.000000 18 C 1.390395 1.387497 0.000000 19 H 2.140330 3.860885 3.384590 0.000000 20 H 3.857550 2.139395 3.380505 4.287702 0.000000 21 H 1.082934 3.386776 2.147404 2.463314 4.940460 22 H 3.387755 1.082649 2.145794 4.943531 2.461291 23 H 2.147665 2.144954 1.083045 4.277579 4.273881 24 H 8.175328 7.365623 8.126433 7.794945 6.197044 25 H 7.842927 7.047873 7.672054 7.829963 6.347709 26 C 8.480366 8.488824 8.858958 7.623663 7.646002 27 C 8.754221 8.442134 8.907701 8.248189 7.652790 28 H 5.571331 5.868372 5.390822 6.640724 7.087719 29 H 7.393864 7.192360 7.389242 7.494145 7.143243 30 H 3.302627 3.400737 3.515498 3.426941 3.597992 31 H 9.225123 9.414411 9.689277 8.279205 8.656287 32 H 8.744865 8.641289 9.125032 7.753020 7.548094 33 H 8.833862 8.641343 8.981977 8.463111 8.107958 34 H 7.039795 7.478551 7.543638 6.306757 7.156114 35 H 6.862711 7.320945 7.500394 5.694240 6.638177 36 H 7.311151 7.311568 7.181425 7.929872 7.937590 37 H 3.122493 3.671338 3.076376 4.294468 5.012713 38 H 9.764003 9.321170 9.868073 9.247674 8.400186 39 O 4.590620 5.181388 5.408986 2.889164 4.312345 40 H 5.394969 6.068137 6.278915 3.521730 5.110590 41 H 5.116818 4.445064 5.305489 4.306478 2.658055 21 22 23 24 25 21 H 0.000000 22 H 4.282117 0.000000 23 H 2.473427 2.472130 0.000000 24 H 8.959062 7.603655 8.878871 0.000000 25 H 8.539231 7.197352 8.257627 1.754745 0.000000 26 C 9.009206 9.020144 9.634788 2.892902 3.408346 27 C 9.337247 8.807677 9.591167 2.166550 2.211149 28 H 5.574061 6.091996 5.247767 7.406295 6.014771 29 H 7.819998 7.475517 7.811238 3.844801 2.404546 30 H 3.966324 4.109056 4.278775 5.029693 4.615052 31 H 9.666717 9.983091 10.442550 3.898712 4.288555 32 H 9.349509 9.173130 9.974227 2.769430 3.815831 33 H 9.325862 8.996072 9.573327 3.047160 2.442422 34 H 7.386166 8.114724 8.222737 4.083347 3.844492 35 H 7.307197 8.057049 8.347339 4.051383 4.502164 36 H 7.498360 7.497546 7.270848 6.152211 4.557354 37 H 3.289941 4.178158 3.210784 6.957962 6.027948 38 H 10.381502 9.626469 10.554275 2.406771 2.711094 39 O 5.208394 6.114061 6.456574 7.465818 8.129601 40 H 5.942330 7.001359 7.325981 7.509755 8.304859 41 H 6.075080 5.044754 6.356552 6.072350 6.861532 26 27 28 29 30 26 C 0.000000 27 C 1.527094 0.000000 28 H 7.462517 7.044676 0.000000 29 H 3.753150 2.922348 4.272713 0.000000 30 H 5.364957 5.473932 4.276430 4.291522 0.000000 31 H 1.091059 2.186812 7.955943 4.262756 6.185370 32 H 1.093859 2.154204 8.292306 4.652292 5.726922 33 H 2.148034 1.092892 6.454695 2.243494 5.568739 34 H 2.171172 2.819213 5.732825 2.934643 4.095871 35 H 2.196579 3.415869 6.943836 4.383684 4.169963 36 H 6.072633 5.359785 2.474410 2.453518 4.940880 37 H 7.172808 7.077037 2.479190 4.939081 2.453331 38 H 2.185432 1.091121 7.984208 3.763942 6.481971 39 O 7.487734 8.306528 8.883851 8.527085 4.827028 40 H 7.276458 8.235232 9.387487 8.717767 5.325226 41 H 7.058713 7.497609 8.727768 7.883708 4.537323 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467492 3.048137 0.000000 34 H 2.456231 3.061291 2.675132 0.000000 35 H 2.648000 2.450936 3.796152 1.765498 0.000000 36 H 6.445556 7.018454 4.556964 4.697921 6.255700 37 H 7.838852 7.765812 6.830241 5.484655 6.095928 38 H 2.595352 2.476124 1.758592 3.840049 4.294525 39 O 8.197845 7.202604 8.861275 6.930538 5.661180 40 H 7.907667 6.920441 8.831077 6.848637 5.421396 41 H 7.991775 6.651419 8.191182 6.966719 5.838479 36 37 38 39 40 36 H 0.000000 37 H 4.283920 0.000000 38 H 6.152726 8.102239 0.000000 39 O 9.653978 6.617723 9.115948 0.000000 40 H 9.992365 7.222957 9.004722 0.960053 0.000000 41 H 9.228033 6.612052 8.158935 2.581993 3.088055 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3585408 0.1955053 0.1402884 Leave Link 202 at Fri Mar 2 19:11:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.3942759572 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027577187 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.3915182386 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 393.982 Ang**2 GePol: Cavity volume = 495.189 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147576629 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.3767605757 Hartrees. Leave Link 301 at Fri Mar 2 19:11:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40870 LenP2D= 88087. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 19:11:08 2018, MaxMem= 3087007744 cpu: 29.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:11:09 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000066 0.000059 0.000029 Rot= 1.000000 0.000013 -0.000019 -0.000026 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18726377566 Leave Link 401 at Fri Mar 2 19:11:16 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2872. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2046 1703. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 5.81D-14 for 1375 1172. E= -1403.72464665490 DIIS: error= 9.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72464665490 IErMin= 1 ErrMin= 9.21D-05 ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.70D-04 OVMax= 8.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72466490446 Delta-E= -0.000018249558 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72466490446 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-01 0.110D+01 Coeff: -0.969D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=9.92D-05 DE=-1.82D-05 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.07D+00 E= -1403.72466571401 Delta-E= -0.000000809543 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72466571401 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.431D+00 0.622D+00 Coeff: -0.527D-01 0.431D+00 0.622D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=4.70D-05 DE=-8.10D-07 OVMax= 9.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.88D-07 CP: 1.00D+00 1.08D+00 8.17D-01 E= -1403.72466583279 Delta-E= -0.000000118782 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72466583279 IErMin= 4 ErrMin= 7.12D-06 ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.946D-01 0.242D+00 0.850D+00 Coeff: 0.256D-02-0.946D-01 0.242D+00 0.850D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.42D-05 DE=-1.19D-07 OVMax= 3.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.09D+00 9.71D-01 9.72D-01 E= -1403.72466585471 Delta-E= -0.000000021920 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72466585471 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.553D-01 0.817D-01 0.353D+00 0.618D+00 Coeff: 0.288D-02-0.553D-01 0.817D-01 0.353D+00 0.618D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=2.63D-06 DE=-2.19D-08 OVMax= 8.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.09D+00 9.82D-01 1.01D+00 9.27D-01 E= -1403.72466585566 Delta-E= -0.000000000952 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72466585566 IErMin= 6 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-03-0.799D-02-0.404D-02 0.756D-02 0.252D+00 0.752D+00 Coeff: 0.809D-03-0.799D-02-0.404D-02 0.756D-02 0.252D+00 0.752D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.69D-06 DE=-9.52D-10 OVMax= 4.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 9.88D-01 1.02D+00 1.02D+00 CP: 9.85D-01 E= -1403.72466585596 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72466585596 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-04 0.409D-02-0.110D-01-0.410D-01 0.109D-01 0.276D+00 Coeff-Com: 0.761D+00 Coeff: -0.681D-04 0.409D-02-0.110D-01-0.410D-01 0.109D-01 0.276D+00 Coeff: 0.761D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=6.76D-07 DE=-3.00D-10 OVMax= 2.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 1.09D+00 9.89D-01 1.02D+00 1.06D+00 CP: 1.07D+00 9.00D-01 E= -1403.72466585603 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72466585603 IErMin= 8 ErrMin= 4.60D-08 ErrMax= 4.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04 0.272D-02-0.532D-02-0.218D-01-0.151D-01 0.804D-01 Coeff-Com: 0.378D+00 0.581D+00 Coeff: -0.973D-04 0.272D-02-0.532D-02-0.218D-01-0.151D-01 0.804D-01 Coeff: 0.378D+00 0.581D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.35D-07 DE=-7.55D-11 OVMax= 3.41D-07 Error on total polarization charges = 0.00953 SCF Done: E(RM062X) = -1403.72466586 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398790350323D+03 PE=-6.849710380065D+03 EE= 2.272818603310D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 19:24:28 2018, MaxMem= 3087007744 cpu: 9434.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47677000D+02 Leave Link 801 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:24:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40870 LenP2D= 88087. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 19:24:49 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:24:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:28:40 2018, MaxMem= 3087007744 cpu: 2756.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49144859D+00-3.38832953D-01 3.85371838D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000252739 -0.000182593 0.000146227 2 6 -0.000041351 -0.000025836 0.000058123 3 6 -0.000007846 0.000015680 0.000022383 4 6 -0.000019577 -0.000035832 0.000097394 5 6 0.000046057 0.000043893 0.000024655 6 6 0.000035398 -0.000009105 0.000100045 7 6 0.000067174 0.000030695 0.000064155 8 8 -0.000095371 0.000000366 -0.000150008 9 14 -0.000078348 0.000065403 -0.000150629 10 1 -0.000007905 -0.000010579 0.000000369 11 6 0.000038841 -0.000054014 0.000081222 12 6 -0.000154601 0.000066631 0.000006527 13 6 0.000036848 -0.000003753 -0.000054417 14 6 0.000064984 -0.000020708 -0.000052932 15 6 0.000069412 -0.000020914 -0.000045550 16 6 0.000130092 -0.000050718 -0.000051154 17 6 0.000132399 -0.000049850 -0.000044028 18 6 0.000161576 -0.000067168 -0.000041506 19 1 0.000003551 -0.000000130 -0.000004232 20 1 0.000004179 -0.000000337 -0.000004110 21 1 0.000012534 -0.000005750 -0.000003965 22 1 0.000012828 -0.000005845 -0.000003770 23 1 0.000017654 -0.000008159 -0.000005055 24 1 -0.000019113 0.000001628 0.000002567 25 1 -0.000015771 0.000008413 -0.000001010 26 6 0.000004113 0.000031423 0.000042928 27 6 -0.000061111 0.000128686 -0.000002755 28 1 0.000008902 0.000004250 0.000005160 29 1 -0.000002157 0.000001879 -0.000000472 30 1 -0.000002905 -0.000005715 0.000009364 31 1 0.000005400 0.000010008 0.000004273 32 1 -0.000003567 -0.000003062 0.000006534 33 1 -0.000001129 0.000018113 -0.000004365 34 1 0.000008940 0.000002172 0.000003938 35 1 0.000010600 -0.000009807 0.000011433 36 1 0.000005736 0.000006233 -0.000000376 37 1 0.000004247 -0.000001710 0.000010729 38 1 -0.000012617 0.000014461 -0.000000941 39 8 -0.000095538 0.000112000 -0.000070015 40 1 -0.000008427 0.000006736 -0.000003627 41 1 -0.000001391 0.000002916 -0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252739 RMS 0.000058085 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:28:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 300 Point Number: 180 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.770106 -0.287520 -1.138364 2 6 1.839161 -0.417727 0.688038 3 6 3.001146 -0.727034 1.397147 4 6 0.656372 -0.215843 1.397439 5 6 2.979294 -0.836840 2.778667 6 6 0.630418 -0.335918 2.781685 7 6 1.791026 -0.644417 3.473790 8 8 -1.386804 -0.244163 -2.200338 9 14 -2.652361 0.700251 -1.779915 10 1 -0.478156 0.006712 -1.966762 11 6 2.068342 -2.048759 -1.687576 12 6 3.489680 0.243108 -1.629535 13 6 -2.736862 1.065108 0.041345 14 6 -3.195548 0.109539 0.953487 15 6 -2.290943 2.291682 0.536445 16 6 -3.206980 0.372850 2.315445 17 6 -2.295319 2.559855 1.899658 18 6 -2.755035 1.599414 2.789244 19 1 -3.554578 -0.847531 0.591828 20 1 -1.937711 3.053528 -0.151053 21 1 -3.569907 -0.375142 3.009374 22 1 -1.945138 3.516451 2.266301 23 1 -2.764864 1.806432 3.852274 24 1 3.387515 0.910913 -2.486546 25 1 3.963191 0.815330 -0.831677 26 6 3.249945 -1.973725 -2.656308 27 6 4.263522 -1.017645 -2.031336 28 1 1.774324 -0.732112 4.552722 29 1 3.934339 -0.883955 0.869333 30 1 -0.256396 0.040654 0.869400 31 1 3.675408 -2.960657 -2.844338 32 1 2.915724 -1.572638 -3.617533 33 1 4.702470 -1.490744 -1.149341 34 1 2.319174 -2.659891 -0.818692 35 1 1.170477 -2.462761 -2.144821 36 1 3.889583 -1.073675 3.315095 37 1 -0.299845 -0.178881 3.312503 38 1 5.081777 -0.783274 -2.714032 39 8 -3.996184 -0.148985 -2.176618 40 1 -3.920796 -0.764158 -2.909818 41 1 -2.587988 1.991028 -2.499134 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 20.90749 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. Point Number181 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:28:40 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.767116 -0.289637 -1.136640 2 6 0 1.837935 -0.418514 0.689792 3 6 0 3.000916 -0.726573 1.397828 4 6 0 0.655796 -0.216921 1.400347 5 6 0 2.980680 -0.835523 2.779429 6 6 0 0.631470 -0.336174 2.784706 7 6 0 1.793033 -0.643481 3.475723 8 8 0 -1.389002 -0.244197 -2.203738 9 14 0 -2.653373 0.701107 -1.781863 10 1 0 -0.480301 0.003998 -1.967151 11 6 0 2.069528 -2.050371 -1.685133 12 6 0 3.485017 0.245176 -1.629322 13 6 0 -2.735764 1.064942 0.039699 14 6 0 -3.193591 0.108924 0.951805 15 6 0 -2.288810 2.291048 0.535018 16 6 0 -3.203093 0.371311 2.313955 17 6 0 -2.291321 2.558325 1.898413 18 6 0 -2.750133 1.597422 2.787963 19 1 0 -3.553373 -0.847805 0.589986 20 1 0 -1.936214 3.053215 -0.152447 21 1 0 -3.565311 -0.377037 3.007872 22 1 0 -1.940361 3.514565 2.265238 23 1 0 -2.758449 1.803721 3.851148 24 1 0 3.380513 0.912523 -2.486404 25 1 0 3.957732 0.818684 -0.831915 26 6 0 3.250041 -1.972758 -2.654984 27 6 0 4.261710 -1.013739 -2.031438 28 1 0 1.777552 -0.730553 4.554724 29 1 0 3.933620 -0.883213 0.869066 30 1 0 -0.257696 0.038672 0.873121 31 1 0 3.677922 -2.958669 -2.842885 32 1 0 2.913902 -1.573052 -3.616114 33 1 0 4.702820 -1.485323 -1.149721 34 1 0 2.322768 -2.660349 -0.816139 35 1 0 1.172405 -2.467092 -2.141360 36 1 0 3.891716 -1.071415 3.315002 37 1 0 -0.298307 -0.179481 3.316468 38 1 0 5.078652 -0.777519 -2.715068 39 8 0 -3.998365 -0.146475 -2.178200 40 1 0 -3.923857 -0.761910 -2.911267 41 1 0 -2.588576 1.992266 -2.500344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832342 0.000000 3 C 2.852491 1.395973 0.000000 4 C 2.770672 1.393909 2.399863 0.000000 5 C 4.135980 2.417922 1.386038 2.773017 0.000000 6 C 4.082745 2.418884 2.773106 1.389698 2.401701 7 C 4.625989 2.795361 2.404898 2.404672 1.390041 8 O 3.331942 4.337743 5.698714 4.143835 6.654002 9 Si 4.575872 5.247330 6.642265 4.681862 7.410072 10 H 2.413888 3.551349 4.896498 3.560838 5.934072 11 C 1.868818 2.890823 3.482036 3.857507 4.715758 12 C 1.865461 2.920900 3.215943 4.170962 4.567204 13 C 4.847121 4.852008 6.161456 3.872624 6.617826 14 C 5.397135 5.065875 6.266491 3.889105 6.507981 15 C 5.089687 4.939201 6.150747 3.963510 6.525363 16 C 6.086578 5.354782 6.366660 4.008955 6.317608 17 C 5.813204 5.231930 6.248913 4.078671 6.331539 18 C 6.274475 5.432926 6.356728 4.100935 6.225874 19 H 5.621423 5.409293 6.604999 4.332644 6.891130 20 H 5.085071 5.196775 6.408230 4.452356 6.920552 21 H 6.754213 5.879650 6.769768 4.519681 6.566003 22 H 6.307940 5.676853 6.569313 4.627316 6.588194 23 H 7.052723 6.004935 6.752144 4.663312 6.407167 24 H 2.422829 3.773516 4.232964 4.879196 5.562780 25 H 2.473870 2.887870 2.876642 4.118040 4.090579 26 C 2.708751 3.949334 4.247391 5.124332 5.558660 27 C 2.747361 3.692435 3.664961 5.041299 4.981691 28 H 5.708427 3.877978 3.385650 3.387071 2.147140 29 H 3.011467 2.154062 1.083542 3.386789 2.135382 30 H 2.871722 2.152742 3.388137 1.085248 3.858148 31 H 3.699484 4.724166 4.839859 5.886887 6.050150 32 H 3.018289 4.586010 5.085638 5.665953 6.438275 33 H 3.169889 3.567836 3.156293 4.948746 4.338919 34 H 2.455962 2.743850 3.016791 3.696207 4.085456 35 H 2.470719 3.557389 4.347265 4.227747 5.490541 36 H 4.994219 3.396473 2.141961 3.855806 1.082806 37 H 4.910017 3.394126 3.855562 2.140848 3.386821 38 H 3.700775 4.714255 4.608199 6.067336 5.881696 39 O 5.860555 6.508592 7.881270 5.871300 8.588361 40 H 5.979926 6.803219 8.156104 6.313497 8.947742 41 H 5.102824 5.965134 7.336910 5.533701 8.178570 6 7 8 9 10 6 C 0.000000 7 C 1.386063 0.000000 8 O 5.382874 6.522350 0.000000 9 Si 5.720113 7.015743 1.634078 0.000000 10 H 4.892024 5.933983 0.971242 2.289658 0.000000 11 C 4.998594 5.356326 3.936070 5.466789 3.286578 12 C 5.288132 5.451056 4.932088 6.157189 3.986984 13 C 4.564696 5.935905 2.925854 1.859369 3.200026 14 C 4.264824 5.639387 3.652217 2.848764 3.986635 15 C 4.526746 5.824143 3.838998 2.833506 3.842155 16 C 3.927597 5.228841 4.907069 4.145682 5.086883 17 C 4.207891 5.424151 5.049351 4.138208 4.974632 18 C 3.895387 5.112241 5.491932 4.657902 5.504748 19 H 4.753049 6.078921 3.585212 2.972339 4.087578 20 H 5.167962 6.382512 3.921754 2.949868 3.835434 21 H 4.202909 5.385325 5.649323 4.993554 5.866288 22 H 4.659652 5.717766 5.865495 4.980256 5.689374 23 H 4.148253 5.181286 6.536895 5.740871 6.502427 24 H 6.074625 6.363034 4.915910 6.078557 4.000115 25 H 5.047540 5.037817 5.621314 6.680040 4.652807 26 C 6.255042 6.440142 4.971143 6.539281 4.277398 27 C 6.069018 6.046511 5.705474 7.128910 4.850422 28 H 2.145228 1.082619 7.479332 7.863528 6.940628 29 H 3.856569 3.381457 6.179059 7.275024 5.321088 30 H 2.141327 3.382951 3.290430 3.636898 2.849193 31 H 6.915788 6.988399 5.783648 7.389521 5.180263 32 H 6.907232 7.239794 4.719708 6.287355 4.089839 33 H 5.777209 5.529041 6.305683 7.700237 5.454449 34 H 4.607425 4.771631 4.641170 6.082269 4.034944 35 H 5.394399 5.938212 3.392043 4.980291 2.977930 36 H 3.383932 2.147890 7.682888 8.482809 6.940619 37 H 1.082501 2.148106 5.627297 5.684606 5.289935 38 H 7.086587 7.009933 6.509719 7.927258 5.663225 39 O 6.789830 8.108893 2.611317 1.638438 3.527599 40 H 7.305913 8.572660 2.682185 2.242789 3.651855 41 H 6.612267 7.865051 2.555136 1.479022 2.946579 11 12 13 14 15 11 C 0.000000 12 C 2.697454 0.000000 13 C 5.980891 6.492747 0.000000 14 C 6.270280 7.161326 1.398397 0.000000 15 C 6.540038 6.496695 1.395867 2.398750 0.000000 16 C 7.046827 7.765060 2.423171 1.387223 2.772348 17 C 7.286898 7.152737 2.425394 2.776638 1.389348 18 C 7.519582 7.760030 2.799410 2.404944 2.402019 19 H 6.183798 7.460488 2.151721 1.084291 3.384455 20 H 6.666460 6.281400 2.151611 3.386624 1.085280 21 H 7.521686 8.461551 3.402573 2.145168 3.855274 22 H 7.915374 7.435807 3.403871 3.859285 2.147573 23 H 8.295408 8.452543 3.882454 3.386424 3.384488 24 H 3.337582 1.091266 6.619159 7.462298 6.570430 25 H 3.539035 1.090059 6.754498 7.404514 6.561680 26 C 1.529786 2.454878 7.233174 7.672204 7.683426 27 C 2.449530 1.532911 7.587831 8.108121 7.772878 28 H 6.384590 6.489215 6.631687 6.196612 6.467102 29 H 3.370613 2.777850 6.997417 7.196410 6.993294 30 H 4.040388 4.506969 2.808673 2.937789 3.051710 31 H 2.179983 3.431409 8.101488 8.427780 8.635488 32 H 2.160900 2.753083 7.227912 7.810020 7.696193 33 H 2.745937 2.169721 7.953056 8.325343 8.122944 34 H 1.091492 3.233290 6.340269 6.420648 6.899900 35 H 1.089325 3.600938 5.701409 5.938472 6.463970 36 H 5.411107 5.132754 7.695136 7.561710 7.565274 37 H 5.841479 6.241371 4.269309 3.749330 4.219251 38 H 3.425747 2.182756 8.488139 9.091850 8.617347 39 O 6.378656 7.513698 2.825025 3.241885 4.028107 40 H 6.251736 7.586107 3.668399 4.026782 4.885776 41 H 6.221367 6.379618 2.708028 3.978738 3.064727 16 17 18 19 20 16 C 0.000000 17 C 2.405625 0.000000 18 C 1.390398 1.387495 0.000000 19 H 2.140329 3.860891 3.384588 0.000000 20 H 3.857555 2.139403 3.380504 4.287700 0.000000 21 H 1.082935 3.386783 2.147409 2.463318 4.940466 22 H 3.387759 1.082649 2.145788 4.943536 2.461313 23 H 2.147666 2.144950 1.083046 4.277577 4.273883 24 H 8.165795 7.355608 8.116209 7.787278 6.188497 25 H 7.834159 7.037876 7.661944 7.824046 6.339827 26 C 8.475137 8.483562 8.852906 7.621142 7.643320 27 C 8.747805 8.434784 8.900041 8.244691 7.647548 28 H 5.571532 5.867575 5.388955 6.644671 7.089882 29 H 7.388789 7.187046 7.382972 7.492277 7.141002 30 H 3.295757 3.396395 3.508356 3.424543 3.599539 31 H 9.221178 9.410047 9.684229 8.278404 8.654463 32 H 8.738644 8.635545 9.118410 7.748737 7.544731 33 H 8.828793 8.634825 8.975253 8.461544 8.103682 34 H 7.037300 7.476174 7.540059 6.308054 7.157111 35 H 6.859398 7.319288 7.496986 5.693446 6.640261 36 H 7.308889 7.308329 7.177368 7.931271 7.937288 37 H 3.121888 3.671317 3.073785 4.298350 5.016616 38 H 9.756955 9.312817 9.859694 9.243386 8.393444 39 O 4.591297 5.181574 5.409439 2.890110 4.312094 40 H 5.395056 6.068126 6.278957 3.521848 5.110478 41 H 5.116893 4.444979 5.305487 4.306621 2.657782 21 22 23 24 25 21 H 0.000000 22 H 4.282118 0.000000 23 H 2.473428 2.472117 0.000000 24 H 8.949553 7.593445 8.868237 0.000000 25 H 8.530527 7.186628 8.246724 1.754799 0.000000 26 C 9.003516 9.014409 9.627746 2.893145 3.408307 27 C 9.330719 8.799582 9.582564 2.166561 2.211116 28 H 5.573501 6.089799 5.243364 7.405853 6.014083 29 H 7.814389 7.469498 7.803602 3.845747 2.406319 30 H 3.958572 4.105019 4.270574 5.028577 4.613610 31 H 9.662329 9.978015 10.436345 3.898930 4.288437 32 H 9.342797 9.167225 9.966853 2.769847 3.815986 33 H 9.320722 8.988474 9.565407 3.047111 2.442255 34 H 7.382822 8.111641 8.217679 4.083384 3.844090 35 H 7.302662 8.055286 8.342757 4.051739 4.502112 36 H 7.495581 7.493086 7.264884 6.152532 4.557824 37 H 3.287488 4.177009 3.204883 6.956975 6.026547 38 H 10.374514 9.617275 10.545053 2.406700 2.711198 39 O 5.209226 6.114142 6.457064 7.460851 8.126714 40 H 5.942465 7.001335 7.326042 7.505867 8.303097 41 H 6.075200 5.044635 6.356560 6.065975 6.856755 26 27 28 29 30 26 C 0.000000 27 C 1.527089 0.000000 28 H 7.462653 7.044769 0.000000 29 H 3.751443 2.921919 4.272705 0.000000 30 H 5.366339 5.474401 4.276464 4.291506 0.000000 31 H 1.091059 2.186780 7.956163 4.260456 6.187232 32 H 1.093858 2.154209 8.292388 4.651080 5.727995 33 H 2.148017 1.092884 6.455041 2.242700 5.569665 34 H 2.171167 2.819180 5.733022 2.931378 4.098428 35 H 2.196531 3.415864 6.944013 4.381284 4.172666 36 H 6.071648 5.359539 2.474426 2.453524 4.940920 37 H 7.173901 7.077418 2.479143 4.939050 2.453402 38 H 2.185412 1.091120 7.984318 3.764078 6.482120 39 O 7.490128 8.306776 8.890142 8.529068 4.830884 40 H 7.279879 8.236567 9.394044 8.720412 5.329471 41 H 7.059375 7.495489 8.732170 7.884183 4.542003 31 32 33 34 35 31 H 0.000000 32 H 1.761120 0.000000 33 H 2.467381 3.048117 0.000000 34 H 2.456244 3.061293 2.675183 0.000000 35 H 2.647905 2.450922 3.796188 1.765473 0.000000 36 H 6.444146 7.017702 4.556639 4.696024 6.254155 37 H 7.840402 7.766661 6.831056 5.486637 6.097872 38 H 2.595342 2.476066 1.758564 3.840036 4.294481 39 O 8.202171 7.202927 8.863458 6.937687 5.667758 40 H 7.913120 6.921684 8.834360 6.856673 5.428838 41 H 7.993628 6.650842 8.190376 6.971705 5.844631 36 37 38 39 40 36 H 0.000000 37 H 4.283904 0.000000 38 H 6.152799 8.102392 0.000000 39 O 9.658372 6.624416 9.114751 0.000000 40 H 9.997270 7.229697 9.004661 0.960052 0.000000 41 H 9.230307 6.617939 8.155011 2.581762 3.088255 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3582733 0.1956833 0.1403366 Leave Link 202 at Fri Mar 2 19:28:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.4889096638 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027582318 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.4861514320 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3498 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 394.041 Ang**2 GePol: Cavity volume = 495.231 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147567661 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.4713946659 Hartrees. Leave Link 301 at Fri Mar 2 19:28:41 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40876 LenP2D= 88098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 19:28:44 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:28:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000065 0.000058 0.000031 Rot= 1.000000 0.000013 -0.000017 -0.000025 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18726785675 Leave Link 401 at Fri Mar 2 19:28:51 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3337. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 2166 1557. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-14 for 1375 1172. E= -1403.72466608000 DIIS: error= 9.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72466608000 IErMin= 1 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.76D-04 OVMax= 8.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1403.72468469896 Delta-E= -0.000018618956 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72468469896 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.03D-04 DE=-1.86D-05 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.07D+00 E= -1403.72468551094 Delta-E= -0.000000811978 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72468551094 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.464D+00 0.593D+00 Coeff: -0.562D-01 0.464D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=5.41D-05 DE=-8.12D-07 OVMax= 9.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.08D+00 7.82D-01 E= -1403.72468566026 Delta-E= -0.000000149324 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72468566026 IErMin= 4 ErrMin= 6.95D-06 ErrMax= 6.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.915D-01 0.206D+00 0.884D+00 Coeff: 0.223D-02-0.915D-01 0.206D+00 0.884D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=1.42D-05 DE=-1.49D-07 OVMax= 3.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.09D+00 9.28D-01 1.01D+00 E= -1403.72468568161 Delta-E= -0.000000021351 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72468568161 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.570D-01 0.692D-01 0.380D+00 0.605D+00 Coeff: 0.295D-02-0.570D-01 0.692D-01 0.380D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=3.01D-06 DE=-2.14D-08 OVMax= 9.32D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.09D+00 9.39D-01 1.04D+00 9.10D-01 E= -1403.72468568289 Delta-E= -0.000000001281 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72468568289 IErMin= 6 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.922D-02-0.277D-02 0.157D-01 0.239D+00 0.756D+00 Coeff: 0.879D-03-0.922D-02-0.277D-02 0.157D-01 0.239D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.68D-06 DE=-1.28D-09 OVMax= 4.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.09D+00 9.45D-01 1.05D+00 9.99D-01 CP: 9.95D-01 E= -1403.72468568310 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72468568310 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04 0.381D-02-0.906D-02-0.413D-01 0.858D-02 0.281D+00 Coeff-Com: 0.757D+00 Coeff: -0.497D-04 0.381D-02-0.906D-02-0.413D-01 0.858D-02 0.281D+00 Coeff: 0.757D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=7.06D-07 DE=-2.06D-10 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.30D-09 CP: 1.00D+00 1.09D+00 9.46D-01 1.06D+00 1.03D+00 CP: 1.08D+00 8.79D-01 E= -1403.72468568308 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72468568310 IErMin= 8 ErrMin= 5.04D-08 ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.277D-02-0.447D-02-0.230D-01-0.170D-01 0.789D-01 Coeff-Com: 0.381D+00 0.582D+00 Coeff: -0.100D-03 0.277D-02-0.447D-02-0.230D-01-0.170D-01 0.789D-01 Coeff: 0.381D+00 0.582D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=1.50D-07 DE= 2.23D-11 OVMax= 3.56D-07 Error on total polarization charges = 0.00953 SCF Done: E(RM062X) = -1403.72468568 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790232474D+03 PE=-6.849898649973D+03 EE= 2.272912337149D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 19:42:01 2018, MaxMem= 3087007744 cpu: 9399.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:42:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47772369D+02 Leave Link 801 at Fri Mar 2 19:42:01 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:42:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:42:01 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:42:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:42:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40876 LenP2D= 88098. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 19:42:22 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:42:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:46:11 2018, MaxMem= 3087007744 cpu: 2749.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49404039D+00-3.39396233D-01 3.88059090D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251591 -0.000184819 0.000148084 2 6 -0.000041310 -0.000025752 0.000058407 3 6 -0.000007929 0.000014975 0.000022964 4 6 -0.000019447 -0.000035115 0.000096973 5 6 0.000045015 0.000043388 0.000025366 6 6 0.000035000 -0.000008287 0.000099750 7 6 0.000066042 0.000030886 0.000064335 8 8 -0.000038184 0.000014275 -0.000133489 9 14 -0.000078296 0.000065652 -0.000151388 10 1 -0.000062271 -0.000021040 -0.000017744 11 6 0.000040210 -0.000053756 0.000081559 12 6 -0.000155858 0.000066706 0.000006101 13 6 0.000037323 -0.000003959 -0.000055045 14 6 0.000063473 -0.000020303 -0.000053664 15 6 0.000071445 -0.000021805 -0.000045516 16 6 0.000128366 -0.000050128 -0.000051593 17 6 0.000134081 -0.000050756 -0.000043954 18 6 0.000161203 -0.000067782 -0.000041944 19 1 0.000003338 0.000000030 -0.000004307 20 1 0.000004468 -0.000000499 -0.000004112 21 1 0.000012297 -0.000005890 -0.000003826 22 1 0.000013158 -0.000006008 -0.000003735 23 1 0.000017717 -0.000008227 -0.000004770 24 1 -0.000019386 0.000001513 0.000002698 25 1 -0.000016136 0.000008425 -0.000001082 26 6 0.000004425 0.000031275 0.000043413 27 6 -0.000061816 0.000128925 -0.000003008 28 1 0.000008896 0.000004313 0.000005382 29 1 -0.000002116 0.000001780 -0.000000396 30 1 -0.000003552 -0.000005537 0.000009343 31 1 0.000005501 0.000010071 0.000004395 32 1 -0.000003616 -0.000003205 0.000006639 33 1 -0.000001016 0.000018286 -0.000004263 34 1 0.000009352 0.000001888 0.000004486 35 1 0.000009888 -0.000010265 0.000011286 36 1 0.000005859 0.000006198 -0.000000208 37 1 0.000004156 -0.000001565 0.000010781 38 1 -0.000012615 0.000014797 -0.000001223 39 8 -0.000096402 0.000111572 -0.000069359 40 1 -0.000008226 0.000006025 -0.000003948 41 1 -0.000001445 0.000003716 -0.000003390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251591 RMS 0.000057669 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:46:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 300 Point Number: 181 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.767116 -0.289637 -1.136640 2 6 1.837935 -0.418514 0.689792 3 6 3.000916 -0.726573 1.397828 4 6 0.655796 -0.216921 1.400347 5 6 2.980680 -0.835523 2.779429 6 6 0.631470 -0.336174 2.784706 7 6 1.793033 -0.643481 3.475723 8 8 -1.389002 -0.244197 -2.203738 9 14 -2.653373 0.701107 -1.781863 10 1 -0.480301 0.003998 -1.967151 11 6 2.069528 -2.050371 -1.685133 12 6 3.485017 0.245176 -1.629322 13 6 -2.735764 1.064942 0.039699 14 6 -3.193591 0.108924 0.951805 15 6 -2.288810 2.291048 0.535018 16 6 -3.203093 0.371311 2.313955 17 6 -2.291321 2.558325 1.898413 18 6 -2.750133 1.597422 2.787963 19 1 -3.553373 -0.847805 0.589986 20 1 -1.936214 3.053215 -0.152447 21 1 -3.565311 -0.377037 3.007872 22 1 -1.940361 3.514565 2.265238 23 1 -2.758449 1.803721 3.851148 24 1 3.380513 0.912523 -2.486404 25 1 3.957732 0.818684 -0.831915 26 6 3.250041 -1.972758 -2.654984 27 6 4.261710 -1.013739 -2.031438 28 1 1.777552 -0.730553 4.554724 29 1 3.933620 -0.883213 0.869066 30 1 -0.257696 0.038672 0.873121 31 1 3.677922 -2.958669 -2.842885 32 1 2.913902 -1.573052 -3.616114 33 1 4.702820 -1.485323 -1.149721 34 1 2.322768 -2.660349 -0.816139 35 1 1.172405 -2.467092 -2.141360 36 1 3.891716 -1.071415 3.315002 37 1 -0.298307 -0.179481 3.316468 38 1 5.078652 -0.777519 -2.715068 39 8 -3.998365 -0.146475 -2.178200 40 1 -3.923857 -0.761910 -2.911267 41 1 -2.588576 1.992266 -2.500344 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 21.02395 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. Point Number182 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:46:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.764124 -0.291752 -1.134922 2 6 0 1.836691 -0.419300 0.691545 3 6 0 3.000660 -0.726129 1.398515 4 6 0 0.655201 -0.217988 1.403250 5 6 0 2.982036 -0.834219 2.780196 6 6 0 0.632502 -0.336415 2.787721 7 6 0 1.795010 -0.642539 3.477658 8 8 0 -1.391145 -0.244231 -2.207044 9 14 0 -2.654374 0.701964 -1.783817 10 1 0 -0.482548 0.001784 -1.968352 11 6 0 2.070743 -2.051983 -1.682654 12 6 0 3.480340 0.247238 -1.629099 13 6 0 -2.734683 1.064784 0.038036 14 6 0 -3.191694 0.108330 0.950096 15 6 0 -2.286626 2.290391 0.533587 16 6 0 -3.199251 0.369778 2.312437 17 6 0 -2.287259 2.556759 1.897161 18 6 0 -2.745219 1.595410 2.786667 19 1 0 -3.552270 -0.848039 0.588109 20 1 0 -1.934616 3.052865 -0.153837 21 1 0 -3.560781 -0.378922 3.006336 22 1 0 -1.935461 3.512617 2.264178 23 1 0 -2.751999 1.800975 3.850007 24 1 0 3.373480 0.914130 -2.486240 25 1 0 3.952257 0.822032 -0.832144 26 6 0 3.250145 -1.971795 -2.653641 27 6 0 4.259894 -1.009813 -2.031555 28 1 0 1.780749 -0.728980 4.556727 29 1 0 3.932876 -0.882503 0.868809 30 1 0 -0.259007 0.036694 0.876821 31 1 0 3.680459 -2.956675 -2.841396 32 1 0 2.912074 -1.573503 -3.614679 33 1 0 4.703201 -1.479860 -1.150127 34 1 0 2.326432 -2.660764 -0.813533 35 1 0 1.174368 -2.471467 -2.137823 36 1 0 3.893814 -1.069174 3.314916 37 1 0 -0.296788 -0.180055 3.320426 38 1 0 5.075490 -0.771731 -2.716146 39 8 0 -4.000527 -0.143979 -2.179763 40 1 0 -3.926956 -0.759601 -2.912770 41 1 0 -2.589076 1.993495 -2.501591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832353 0.000000 3 C 2.852368 1.395985 0.000000 4 C 2.770824 1.393904 2.399877 0.000000 5 C 4.135907 2.417940 1.386028 2.773063 0.000000 6 C 4.082853 2.418862 2.773075 1.389713 2.401703 7 C 4.626002 2.795353 2.404874 2.404699 1.390046 8 O 3.332781 4.341820 5.702652 4.149994 6.659231 9 Si 4.575114 5.249221 6.644253 4.685829 7.413447 10 H 2.414189 3.554045 4.898815 3.565175 5.937251 11 C 1.868806 2.890892 3.480838 3.858769 4.714915 12 C 1.865508 2.920830 3.216206 4.170490 4.567246 13 C 4.843066 4.850468 6.160555 3.873065 6.618650 14 C 5.391428 5.062598 6.264395 3.887214 6.507888 15 C 5.085269 4.936509 6.148405 3.962654 6.524511 16 C 6.079227 5.348892 6.362010 4.003610 6.314802 17 C 5.807001 5.226606 6.244045 4.074463 6.328030 18 C 6.266930 5.426093 6.350719 4.094522 6.221301 19 H 5.616256 5.406978 6.603977 4.331770 6.892212 20 H 5.082291 5.195514 6.406836 4.453106 6.920365 21 H 6.746276 5.873039 6.764477 4.513346 6.562537 22 H 6.301908 5.671180 6.563660 4.622785 6.583543 23 H 7.044458 5.996797 6.744565 4.655303 6.400618 24 H 2.422858 3.773338 4.233293 4.878408 5.562850 25 H 2.473886 2.887586 2.877182 4.116941 4.090659 26 C 2.708746 3.949476 4.246633 5.125225 5.558106 27 C 2.747441 3.692681 3.664904 5.041694 4.981636 28 H 5.708443 3.877972 3.385631 3.387092 2.147145 29 H 3.011213 2.154059 1.083544 3.386791 2.135375 30 H 2.871941 2.152721 3.388140 1.085250 3.858197 31 H 3.699487 4.724344 4.838833 5.888090 6.049372 32 H 3.018256 4.586088 5.085077 5.666614 6.437846 33 H 3.170174 3.568392 3.156316 4.949581 4.338974 34 H 2.455952 2.743951 3.015054 3.697877 4.084234 35 H 2.470786 3.557441 4.345945 4.229291 5.489550 36 H 4.994099 3.396493 2.141961 3.855853 1.082806 37 H 4.910190 3.394110 3.855529 2.140862 3.386808 38 H 3.700783 4.714487 4.608409 6.067537 5.881855 39 O 5.860438 6.511016 7.884136 5.875310 8.592660 40 H 5.980638 6.806359 8.159667 6.318033 8.952631 41 H 5.102989 5.967002 7.338415 5.537488 8.181108 6 7 8 9 10 6 C 0.000000 7 C 1.386055 0.000000 8 O 5.389929 6.528865 0.000000 9 Si 5.725447 7.020529 1.634061 0.000000 10 H 4.896729 5.938135 0.971106 2.289353 0.000000 11 C 4.999596 5.356433 3.940511 5.470027 3.289206 12 C 5.287640 5.450780 4.930206 6.153490 3.984950 13 C 4.567501 5.938356 2.925577 1.859364 3.198074 14 C 4.266045 5.640885 3.651549 2.848753 3.983486 15 C 4.527973 5.824894 3.838913 2.833495 3.840849 16 C 3.925167 5.227348 4.906319 4.145664 5.083410 17 C 4.205777 5.422029 5.049067 4.138192 4.972633 18 C 3.891137 5.108773 5.491352 4.657877 5.501775 19 H 4.755247 6.081540 3.584400 2.972332 4.084224 20 H 5.170114 6.383877 3.921972 2.949851 3.835370 21 H 4.199193 5.382948 5.648433 4.993541 5.862421 22 H 4.656563 5.714391 5.865324 4.980248 5.687814 23 H 4.141465 5.175393 6.536258 5.740847 6.499293 24 H 6.073837 6.362615 4.911355 6.072351 3.996190 25 H 5.046404 5.037169 5.619538 6.675902 4.650943 26 C 6.255793 6.440277 4.972474 6.539796 4.277573 27 C 6.069338 6.046650 5.705362 7.127319 4.849545 28 H 2.145218 1.082620 7.486288 7.868953 6.945012 29 H 3.856540 3.381441 6.181704 7.275907 5.322350 30 H 2.141387 3.383001 3.297102 3.641341 2.854155 31 H 6.916846 6.988604 5.786270 7.391497 5.181246 32 H 6.907791 7.239874 4.718697 6.286109 4.088445 33 H 5.777950 5.529473 6.307528 7.700379 5.454975 34 H 4.608799 4.771788 4.647783 6.087514 4.038953 35 H 5.395652 5.938333 3.398121 4.985505 2.981788 36 H 3.383937 2.147902 7.687872 8.486035 6.943517 37 H 1.082498 2.148076 5.635128 5.691175 5.295163 38 H 7.086762 7.010096 6.508057 7.924129 5.661211 39 O 6.795432 8.114384 2.611449 1.638451 3.527339 40 H 7.311864 8.578588 2.682162 2.242805 3.651792 41 H 6.616938 7.868945 2.555233 1.479024 2.947663 11 12 13 14 15 11 C 0.000000 12 C 2.697452 0.000000 13 C 5.980563 6.486466 0.000000 14 C 6.268298 7.154550 1.398398 0.000000 15 C 6.538700 6.489190 1.395864 2.398754 0.000000 16 C 7.042621 7.756782 2.423171 1.387222 2.772354 17 C 7.283390 7.143781 2.425391 2.776642 1.389348 18 C 7.514772 7.750751 2.799401 2.404941 2.402015 19 H 6.182566 7.454747 2.151725 1.084293 3.384460 20 H 6.666308 6.274528 2.151601 3.386621 1.085278 21 H 7.516637 8.453208 3.402577 2.145172 3.855282 22 H 7.911506 7.426386 3.403873 3.859288 2.147581 23 H 8.289419 8.442556 3.882448 3.386423 3.384486 24 H 3.337769 1.091264 6.610924 7.453806 6.561269 25 H 3.538844 1.090060 6.747689 7.397417 6.553240 26 C 1.529782 2.454951 7.230775 7.668841 7.679875 27 C 2.449537 1.532923 7.583619 8.103496 7.767125 28 H 6.384693 6.488918 6.635155 6.199521 6.468833 29 H 3.368261 2.778605 6.995602 7.193598 6.990124 30 H 4.042427 4.506293 2.808826 2.934477 3.050934 31 H 2.179985 3.431438 8.100451 8.425921 8.632978 32 H 2.160903 2.753281 7.224179 7.805237 7.691832 33 H 2.746041 2.169716 7.950413 8.322418 8.118335 34 H 1.091496 3.233130 6.341906 6.420902 6.899926 35 H 1.089328 3.601065 5.702641 5.937431 6.464534 36 H 5.409732 5.132951 7.696018 7.561965 7.564411 37 H 5.842956 6.240759 4.273996 3.752614 4.222444 38 H 3.425734 2.182767 8.482754 9.086372 8.610349 39 O 6.383410 7.511302 2.825262 3.242513 4.028137 40 H 6.257463 7.584826 3.668400 4.026866 4.885746 41 H 6.224987 6.375616 2.708026 3.978835 3.064625 16 17 18 19 20 16 C 0.000000 17 C 2.405633 0.000000 18 C 1.390400 1.387493 0.000000 19 H 2.140329 3.860896 3.384588 0.000000 20 H 3.857560 2.139410 3.380505 4.287697 0.000000 21 H 1.082937 3.386791 2.147414 2.463325 4.940473 22 H 3.387762 1.082649 2.145783 4.943542 2.461336 23 H 2.147668 2.144948 1.083049 4.277580 4.273888 24 H 8.156250 7.345503 8.105934 7.779645 6.179820 25 H 7.825406 7.027798 7.651803 7.818195 6.331824 26 C 8.469923 8.478234 8.846823 7.618701 7.640548 27 C 8.741418 8.427365 8.892359 8.241281 7.642195 28 H 5.571760 5.866691 5.387048 6.648699 7.091947 29 H 7.383732 7.181651 7.376664 7.490486 7.138655 30 H 3.288917 3.391995 3.501194 3.422235 3.601001 31 H 9.217250 9.405612 9.679148 8.277694 8.652550 32 H 8.732431 8.629747 9.111762 7.744512 7.541295 33 H 8.823789 8.628256 8.968533 8.460110 8.099309 34 H 7.034845 7.473725 7.536451 6.309493 7.158023 35 H 6.856094 7.317583 7.493547 5.692743 6.642306 36 H 7.306649 7.305005 7.173271 7.932752 7.936880 37 H 3.121322 3.671214 3.071155 4.302317 5.020435 38 H 9.749924 9.304382 9.851284 9.239164 8.386570 39 O 4.591933 5.181755 5.409871 2.890977 4.311865 40 H 5.395168 6.068138 6.279025 3.521983 5.110385 41 H 5.116994 4.444927 5.305517 4.306773 2.657542 21 22 23 24 25 21 H 0.000000 22 H 4.282119 0.000000 23 H 2.473431 2.472106 0.000000 24 H 8.940042 7.583104 8.857540 0.000000 25 H 8.521852 7.175770 8.235771 1.754850 0.000000 26 C 8.997849 9.008564 9.620653 2.893406 3.408266 27 C 9.324234 8.791367 9.573920 2.166571 2.211082 28 H 5.572988 6.087458 5.238886 7.405404 6.013403 29 H 7.808810 7.463345 7.795906 3.846709 2.408123 30 H 3.950859 4.100890 4.262339 5.027428 4.612164 31 H 9.657967 9.972822 10.430082 3.899167 4.288309 32 H 9.336098 9.161233 9.959436 2.770305 3.816159 33 H 9.315667 8.980765 9.557470 3.047055 2.442076 34 H 7.379531 8.108432 8.212562 4.083397 3.843634 35 H 7.298134 8.053442 8.338119 4.052130 4.502066 36 H 7.492841 7.488479 7.258851 6.152858 4.558309 37 H 3.285096 4.175732 3.198906 6.955968 6.025147 38 H 10.367559 9.607950 10.535785 2.406620 2.711309 39 O 5.210010 6.114231 6.457538 7.455837 8.123794 40 H 5.942627 7.001336 7.326133 7.501978 8.301359 41 H 6.075346 5.044552 6.356603 6.059484 6.851891 26 27 28 29 30 26 C 0.000000 27 C 1.527087 0.000000 28 H 7.462783 7.044891 0.000000 29 H 3.749711 2.921517 4.272700 0.000000 30 H 5.367712 5.474878 4.276514 4.291488 0.000000 31 H 1.091059 2.186746 7.956366 4.258113 6.189086 32 H 1.093857 2.154217 8.292467 4.649859 5.729054 33 H 2.148006 1.092877 6.455442 2.241950 5.570634 34 H 2.171156 2.819130 5.733171 2.927994 4.100984 35 H 2.196495 3.415875 6.944132 4.378814 4.175346 36 H 6.070643 5.359318 2.474444 2.453530 4.940969 37 H 7.174994 7.077821 2.479096 4.939019 2.453491 38 H 2.185394 1.091121 7.984475 3.764271 6.482269 39 O 7.492510 8.306997 8.896386 8.531007 4.834700 40 H 7.283361 8.237941 9.400650 8.723096 5.333755 41 H 7.059968 7.493277 8.736538 7.884594 4.546642 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.467261 3.048102 0.000000 34 H 2.456253 3.061296 2.675231 0.000000 35 H 2.647817 2.450932 3.796248 1.765455 0.000000 36 H 6.442698 7.016940 4.556355 4.694032 6.252534 37 H 7.841949 7.767508 6.831927 5.488608 6.099784 38 H 2.595338 2.475999 1.758540 3.840014 4.294452 39 O 8.206495 7.203234 8.865642 6.944869 5.674372 40 H 7.918649 6.922966 8.837721 6.864844 5.436408 41 H 7.995419 6.650195 8.189503 6.976667 5.850788 36 37 38 39 40 36 H 0.000000 37 H 4.283890 0.000000 38 H 6.152929 8.102571 0.000000 39 O 9.662717 6.631069 9.113499 0.000000 40 H 10.002218 7.236487 9.004602 0.960053 0.000000 41 H 9.232527 6.623804 8.150956 2.581581 3.088451 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3580101 0.1958618 0.1403855 Leave Link 202 at Fri Mar 2 19:46:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.5861300924 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027587364 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.5833713560 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.56D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 394.094 Ang**2 GePol: Cavity volume = 495.269 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147558890 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.5686154670 Hartrees. Leave Link 301 at Fri Mar 2 19:46:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40881 LenP2D= 88107. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 19:46:16 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:46:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000065 0.000061 0.000026 Rot= 1.000000 0.000012 -0.000015 -0.000024 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18727401200 Leave Link 401 at Fri Mar 2 19:46:23 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2499 632. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-14 for 1233 1171. E= -1403.72468656869 DIIS: error= 9.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72468656869 IErMin= 1 ErrMin= 9.39D-05 ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.67D-04 OVMax= 8.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1403.72470457442 Delta-E= -0.000018005738 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72470457442 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=9.31D-05 DE=-1.80D-05 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.07D+00 E= -1403.72470539247 Delta-E= -0.000000818048 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72470539247 IErMin= 3 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.367D+00 0.680D+00 Coeff: -0.464D-01 0.367D+00 0.680D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=4.18D-05 DE=-8.18D-07 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.25D-07 CP: 1.00D+00 1.09D+00 8.85D-01 E= -1403.72470547561 Delta-E= -0.000000083140 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72470547561 IErMin= 4 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.980D-01 0.304D+00 0.790D+00 Coeff: 0.297D-02-0.980D-01 0.304D+00 0.790D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.31D-05 DE=-8.31D-08 OVMax= 2.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.09D+00 1.04D+00 9.16D-01 E= -1403.72470549877 Delta-E= -0.000000023162 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72470549877 IErMin= 5 ErrMin= 8.50D-07 ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.511D-01 0.963D-01 0.299D+00 0.653D+00 Coeff: 0.272D-02-0.511D-01 0.963D-01 0.299D+00 0.653D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=2.77D-06 DE=-2.32D-08 OVMax= 7.86D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.55D-01 9.59D-01 E= -1403.72470549947 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72470549947 IErMin= 6 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.649D-02-0.660D-02-0.118D-02 0.285D+00 0.728D+00 Coeff: 0.729D-03-0.649D-02-0.660D-02-0.118D-02 0.285D+00 0.728D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.66D-06 DE=-6.97D-10 OVMax= 4.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.62D-01 1.06D+00 CP: 9.51D-01 E= -1403.72470549955 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72470549955 IErMin= 7 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-04 0.434D-02-0.141D-01-0.391D-01 0.153D-01 0.263D+00 Coeff-Com: 0.770D+00 Coeff: -0.913D-04 0.434D-02-0.141D-01-0.391D-01 0.153D-01 0.263D+00 Coeff: 0.770D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=6.59D-07 DE=-7.73D-11 OVMax= 1.76D-06 Error on total polarization charges = 0.00952 SCF Done: E(RM062X) = -1403.72470550 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 KE= 1.398790406119D+03 PE=-6.850092533794D+03 EE= 2.273008806708D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 19:58:11 2018, MaxMem= 3087007744 cpu: 8422.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:58:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47878834D+02 Leave Link 801 at Fri Mar 2 19:58:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:58:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:58:11 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:58:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:58:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40881 LenP2D= 88107. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 19:58:32 2018, MaxMem= 3087007744 cpu: 239.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:58:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:02:21 2018, MaxMem= 3087007744 cpu: 2749.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49576230D+00-3.39598022D-01 3.90014399D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000251602 -0.000182986 0.000146434 2 6 -0.000041073 -0.000025804 0.000058494 3 6 -0.000008790 0.000014833 0.000023741 4 6 -0.000019471 -0.000034620 0.000096777 5 6 0.000044236 0.000043439 0.000025140 6 6 0.000034053 -0.000007453 0.000099034 7 6 0.000065139 0.000031443 0.000063829 8 8 -0.000174778 -0.000013176 -0.000175795 9 14 -0.000078004 0.000066646 -0.000150693 10 1 0.000071158 0.000004931 0.000026937 11 6 0.000040040 -0.000055211 0.000083668 12 6 -0.000154269 0.000066446 0.000006281 13 6 0.000036583 -0.000003020 -0.000054126 14 6 0.000061340 -0.000019597 -0.000053462 15 6 0.000072643 -0.000022682 -0.000045182 16 6 0.000126707 -0.000050208 -0.000052644 17 6 0.000136036 -0.000051874 -0.000044174 18 6 0.000161829 -0.000068489 -0.000041871 19 1 0.000002994 0.000000171 -0.000004195 20 1 0.000004721 -0.000000338 -0.000004157 21 1 0.000011825 -0.000005353 -0.000004300 22 1 0.000013076 -0.000006291 -0.000003896 23 1 0.000017327 -0.000008308 -0.000005724 24 1 -0.000018850 0.000001436 0.000002846 25 1 -0.000015385 0.000008457 -0.000000982 26 6 0.000004681 0.000031156 0.000043424 27 6 -0.000060793 0.000129823 -0.000003713 28 1 0.000008450 0.000004254 0.000004537 29 1 -0.000002285 0.000001653 -0.000000324 30 1 -0.000003317 -0.000004973 0.000009233 31 1 0.000005258 0.000009894 0.000004283 32 1 -0.000003400 -0.000003380 0.000006855 33 1 -0.000001347 0.000018405 -0.000005027 34 1 0.000008665 0.000003027 0.000002986 35 1 0.000011356 -0.000008683 0.000011893 36 1 0.000005043 0.000006046 -0.000000499 37 1 0.000004333 -0.000001473 0.000010197 38 1 -0.000013222 0.000013951 -0.000000552 39 8 -0.000090895 0.000108541 -0.000069858 40 1 -0.000008355 0.000007617 -0.000002665 41 1 -0.000001656 0.000001747 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251602 RMS 0.000060440 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:02:21 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 300 Point Number: 182 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.764124 -0.291752 -1.134922 2 6 1.836691 -0.419300 0.691545 3 6 3.000660 -0.726129 1.398515 4 6 0.655201 -0.217988 1.403250 5 6 2.982036 -0.834219 2.780196 6 6 0.632502 -0.336415 2.787721 7 6 1.795010 -0.642539 3.477658 8 8 -1.391145 -0.244231 -2.207044 9 14 -2.654374 0.701964 -1.783817 10 1 -0.482548 0.001784 -1.968352 11 6 2.070743 -2.051983 -1.682654 12 6 3.480340 0.247238 -1.629099 13 6 -2.734683 1.064784 0.038036 14 6 -3.191694 0.108330 0.950096 15 6 -2.286626 2.290391 0.533587 16 6 -3.199251 0.369778 2.312437 17 6 -2.287259 2.556759 1.897161 18 6 -2.745219 1.595410 2.786667 19 1 -3.552270 -0.848039 0.588109 20 1 -1.934616 3.052865 -0.153837 21 1 -3.560781 -0.378922 3.006336 22 1 -1.935461 3.512617 2.264178 23 1 -2.751999 1.800975 3.850007 24 1 3.373480 0.914130 -2.486240 25 1 3.952257 0.822032 -0.832144 26 6 3.250145 -1.971795 -2.653641 27 6 4.259894 -1.009813 -2.031555 28 1 1.780749 -0.728980 4.556727 29 1 3.932876 -0.882503 0.868809 30 1 -0.259007 0.036694 0.876821 31 1 3.680459 -2.956675 -2.841396 32 1 2.912074 -1.573503 -3.614679 33 1 4.703201 -1.479860 -1.150127 34 1 2.326432 -2.660764 -0.813533 35 1 1.174368 -2.471467 -2.137823 36 1 3.893814 -1.069174 3.314916 37 1 -0.296788 -0.180055 3.320426 38 1 5.075490 -0.771731 -2.716146 39 8 -4.000527 -0.143979 -2.179763 40 1 -3.926956 -0.759601 -2.912770 41 1 -2.589076 1.993495 -2.501591 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11644 NET REACTION COORDINATE UP TO THIS POINT = 21.14038 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. Point Number183 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:02:22 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.761169 -0.293905 -1.133163 2 6 0 1.835495 -0.420081 0.693314 3 6 0 3.000423 -0.725702 1.399238 4 6 0 0.654643 -0.218999 1.406128 5 6 0 2.983361 -0.832926 2.780992 6 6 0 0.633516 -0.336604 2.790703 7 6 0 1.796939 -0.641584 3.479582 8 8 0 -1.393330 -0.244128 -2.210594 9 14 0 -2.655383 0.702833 -1.785763 10 1 0 -0.484510 -0.001567 -1.967532 11 6 0 2.071961 -2.053595 -1.680190 12 6 0 3.475662 0.249308 -1.628916 13 6 0 -2.733554 1.064605 0.036400 14 6 0 -3.189831 0.107743 0.948400 15 6 0 -2.284383 2.289708 0.532182 16 6 0 -3.195494 0.368267 2.310924 17 6 0 -2.283178 2.555176 1.895930 18 6 0 -2.740352 1.593404 2.785378 19 1 0 -3.551242 -0.848246 0.586236 20 1 0 -1.932932 3.052479 -0.155198 21 1 0 -3.556425 -0.380750 3.004793 22 1 0 -1.930541 3.510650 2.263140 23 1 0 -2.745654 1.798252 3.848865 24 1 0 3.366437 0.915723 -2.486128 25 1 0 3.946782 0.825393 -0.832421 26 6 0 3.250252 -1.970841 -2.652306 27 6 0 4.258064 -1.005893 -2.031682 28 1 0 1.783855 -0.727409 4.558714 29 1 0 3.932155 -0.881844 0.868611 30 1 0 -0.260254 0.034839 0.880486 31 1 0 3.682994 -2.954686 -2.839904 32 1 0 2.910259 -1.573979 -3.613255 33 1 0 4.703542 -1.474378 -1.150531 34 1 0 2.330040 -2.661216 -0.810973 35 1 0 1.176339 -2.475760 -2.134345 36 1 0 3.895850 -1.066979 3.314889 37 1 0 -0.295298 -0.180547 3.324316 38 1 0 5.072318 -0.765976 -2.717221 39 8 0 -4.002654 -0.141537 -2.181339 40 1 0 -3.929856 -0.757535 -2.914099 41 1 0 -2.589884 1.994757 -2.502770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832338 0.000000 3 C 2.852236 1.395991 0.000000 4 C 2.770922 1.393897 2.399892 0.000000 5 C 4.135807 2.417941 1.386013 2.773100 0.000000 6 C 4.082910 2.418835 2.773053 1.389721 2.401709 7 C 4.625968 2.795325 2.404845 2.404709 1.390050 8 O 3.333797 4.346142 5.706826 4.156381 6.664686 9 Si 4.574419 5.251166 6.646284 4.689800 7.416822 10 H 2.413443 3.554951 4.899415 3.567427 5.938499 11 C 1.868781 2.890987 3.479687 3.860039 4.714110 12 C 1.865566 2.920785 3.216553 4.170007 4.567371 13 C 4.839004 4.848921 6.159628 3.873458 6.619405 14 C 5.385781 5.059404 6.262359 3.885391 6.507807 15 C 5.080839 4.933793 6.146028 3.961726 6.523582 16 C 6.071962 5.343127 6.357463 3.998386 6.312059 17 C 5.800811 5.221294 6.239175 4.070227 6.324477 18 C 6.259441 5.419339 6.344773 4.088169 6.216751 19 H 5.611180 5.404787 6.603053 4.331010 6.893347 20 H 5.079477 5.194197 6.405382 4.453746 6.920081 21 H 6.738474 5.866624 6.759368 4.507215 6.559219 22 H 6.295891 5.665512 6.558003 4.618217 6.578849 23 H 7.036276 5.988775 6.737092 4.647395 6.394143 24 H 2.422932 3.773196 4.233711 4.877610 5.563009 25 H 2.473898 2.887318 2.877810 4.115827 4.090837 26 C 2.708741 3.949628 4.245915 5.126112 5.557590 27 C 2.747498 3.692914 3.664884 5.042061 4.981627 28 H 5.708406 3.877942 3.385606 3.387092 2.147148 29 H 3.010972 2.154052 1.083545 3.386794 2.135369 30 H 2.872108 2.152707 3.388147 1.085251 3.858235 31 H 3.699477 4.724522 4.837830 5.889285 6.048621 32 H 3.018253 4.586189 5.084564 5.667273 6.437460 33 H 3.170391 3.568894 3.156335 4.950360 4.339049 34 H 2.455927 2.744109 3.013414 3.699583 4.083097 35 H 2.470806 3.557521 4.344674 4.230849 5.488603 36 H 4.993963 3.396497 2.141956 3.855886 1.082803 37 H 4.910298 3.394087 3.855502 2.140867 3.386799 38 H 3.700784 4.714703 4.608645 6.067706 5.882055 39 O 5.860336 6.513462 7.887006 5.879314 8.596927 40 H 5.981175 6.809300 8.163006 6.322343 8.957249 41 H 5.103476 5.969119 7.340171 5.541404 8.183825 6 7 8 9 10 6 C 0.000000 7 C 1.386045 0.000000 8 O 5.397187 6.535586 0.000000 9 Si 5.730735 7.025275 1.634012 0.000000 10 H 4.899289 5.940175 0.971529 2.289522 0.000000 11 C 5.000607 5.356554 3.945091 5.473283 3.290734 12 C 5.287166 5.450556 4.928378 6.149797 3.982532 13 C 4.570200 5.940703 2.925400 1.859373 3.195413 14 C 4.267260 5.642362 3.651092 2.848757 3.979117 15 C 4.529080 5.825533 3.838896 2.833493 3.839018 16 C 3.922798 5.225892 4.905808 4.145660 5.078524 17 C 4.203584 5.419832 5.048908 4.138185 4.969757 18 C 3.886894 5.105301 5.490968 4.657861 5.497537 19 H 4.757484 6.084177 3.583825 2.972337 4.079638 20 H 5.172124 6.385112 3.922173 2.949833 3.835320 21 H 4.195639 5.380703 5.647823 4.993541 5.857001 22 H 4.653394 5.710944 5.865258 4.980246 5.685531 23 H 4.134743 5.169557 6.535835 5.740829 6.494813 24 H 6.073066 6.362250 4.906787 6.066148 3.992512 25 H 5.045294 5.036587 5.617831 6.671766 4.648514 26 C 6.256547 6.440427 4.973881 6.540333 4.277312 27 C 6.069653 6.046808 5.705308 7.125726 4.848174 28 H 2.145197 1.082618 7.493437 7.874314 6.947245 29 H 3.856520 3.381426 6.184576 7.276852 5.322173 30 H 2.141430 3.383029 3.304007 3.645785 2.857066 31 H 6.917905 6.988816 5.788974 7.393489 5.181702 32 H 6.908353 7.239971 4.717716 6.284900 4.087217 33 H 5.778665 5.529903 6.309445 7.700490 5.454590 34 H 4.610215 4.771999 4.654539 6.092740 4.041417 35 H 5.396920 5.938478 3.404291 4.990697 2.984607 36 H 3.383939 2.147908 7.693079 8.489260 6.944539 37 H 1.082493 2.148050 5.643132 5.697654 5.298254 38 H 7.086929 7.010275 6.506428 7.921009 5.659037 39 O 6.800979 8.119812 2.611503 1.638468 3.527413 40 H 7.317534 8.584217 2.681878 2.242788 3.652108 41 H 6.621662 7.872931 2.555331 1.479006 2.950321 11 12 13 14 15 11 C 0.000000 12 C 2.697474 0.000000 13 C 5.980203 6.480151 0.000000 14 C 6.266365 7.147826 1.398398 0.000000 15 C 6.537325 6.481644 1.395862 2.398759 0.000000 16 C 7.038501 7.748602 2.423166 1.387219 2.772360 17 C 7.279880 7.134831 2.425385 2.776646 1.389346 18 C 7.510011 7.741539 2.799385 2.404934 2.402007 19 H 6.181422 7.449088 2.151728 1.084295 3.384466 20 H 6.666091 6.267576 2.151592 3.386620 1.085278 21 H 7.511738 8.445028 3.402576 2.145173 3.855287 22 H 7.907636 7.416973 3.403871 3.859291 2.147585 23 H 8.283513 8.432680 3.882431 3.386415 3.384477 24 H 3.337971 1.091260 6.602666 7.445366 6.552084 25 H 3.538677 1.090061 6.740842 7.390371 6.544752 26 C 1.529779 2.455035 7.228347 7.665525 7.676290 27 C 2.449545 1.532938 7.579356 8.098902 7.761314 28 H 6.384802 6.488679 6.638495 6.202371 6.470434 29 H 3.365964 2.779485 6.993777 7.190851 6.986937 30 H 4.044484 4.505571 2.808935 2.931272 3.050058 31 H 2.179983 3.431480 8.099377 8.424099 8.630425 32 H 2.160906 2.753480 7.220438 7.800512 7.687460 33 H 2.746134 2.169708 7.947681 8.319493 8.113629 34 H 1.091488 3.233053 6.343482 6.421176 6.899900 35 H 1.089320 3.601158 5.703822 5.936434 6.465033 36 H 5.408401 5.133262 7.696826 7.562216 7.563470 37 H 5.844426 6.240147 4.278537 3.755850 4.225474 38 H 3.425717 2.182778 8.477328 9.080930 8.603307 39 O 6.388119 7.508871 2.825554 3.243160 4.028225 40 H 6.262916 7.583346 3.668348 4.026815 4.885706 41 H 6.228852 6.371897 2.707990 3.978861 3.064517 16 17 18 19 20 16 C 0.000000 17 C 2.405642 0.000000 18 C 1.390403 1.387492 0.000000 19 H 2.140330 3.860903 3.384586 0.000000 20 H 3.857565 2.139417 3.380505 4.287692 0.000000 21 H 1.082936 3.386798 2.147417 2.463331 4.940478 22 H 3.387766 1.082648 2.145778 4.943547 2.461359 23 H 2.147667 2.144941 1.083048 4.277578 4.273888 24 H 8.146800 7.335420 8.095734 7.772084 6.171084 25 H 7.816757 7.017724 7.641732 7.812427 6.323731 26 C 8.464793 8.472905 8.840791 7.616344 7.637715 27 C 8.735105 8.419928 8.884719 8.237937 7.636753 28 H 5.571982 5.865709 5.385104 6.652702 7.093872 29 H 7.378783 7.176271 7.370428 7.488799 7.136269 30 H 3.282219 3.387544 3.494085 3.420092 3.602311 31 H 9.213395 9.401166 9.674105 8.277058 8.650567 32 H 8.726307 8.623968 9.105176 7.740375 7.537823 33 H 8.818831 8.621629 8.961821 8.458715 8.094808 34 H 7.032463 7.471268 7.532888 6.310985 7.158860 35 H 6.852871 7.315852 7.490143 5.692134 6.644247 36 H 7.304453 7.301632 7.169184 7.934265 7.936380 37 H 3.120784 3.670985 3.068492 4.306283 5.024073 38 H 9.742971 9.295942 9.842921 9.235009 8.379624 39 O 4.592585 5.181986 5.410333 2.891830 4.311697 40 H 5.395144 6.068112 6.279002 3.521919 5.110328 41 H 5.117019 4.444851 5.305491 4.306836 2.657340 21 22 23 24 25 21 H 0.000000 22 H 4.282119 0.000000 23 H 2.473430 2.472092 0.000000 24 H 8.930681 7.572791 8.846957 0.000000 25 H 8.513348 7.164916 8.224937 1.754909 0.000000 26 C 8.992330 9.002720 9.613645 2.893676 3.408234 27 C 9.317892 8.783136 9.565360 2.166592 2.211047 28 H 5.572561 6.085026 5.234434 7.405014 6.012801 29 H 7.803410 7.457206 7.788322 3.847799 2.410059 30 H 3.943366 4.096689 4.254187 5.026225 4.610659 31 H 9.653746 9.967618 10.423894 3.899414 4.288190 32 H 9.329542 9.155262 9.952111 2.770763 3.816333 33 H 9.310735 8.972999 9.549585 3.047007 2.441890 34 H 7.376386 8.105223 8.207533 4.083473 3.843273 35 H 7.293755 8.051564 8.333547 4.052460 4.501996 36 H 7.490225 7.483828 7.252879 6.153306 4.558929 37 H 3.282853 4.174332 3.192967 6.954953 6.023754 38 H 10.360746 9.598623 10.526606 2.406563 2.711413 39 O 5.210787 6.114370 6.458032 7.450785 8.120840 40 H 5.942617 7.001320 7.326121 7.497923 8.299426 41 H 6.075400 5.044459 6.356582 6.053293 6.847297 26 27 28 29 30 26 C 0.000000 27 C 1.527084 0.000000 28 H 7.462925 7.045039 0.000000 29 H 3.748035 2.921182 4.272692 0.000000 30 H 5.369080 5.475311 4.276536 4.291473 0.000000 31 H 1.091059 2.186716 7.956572 4.255801 6.190942 32 H 1.093854 2.154222 8.292559 4.648704 5.730110 33 H 2.147989 1.092867 6.455850 2.241220 5.571538 34 H 2.171155 2.819131 5.733364 2.924712 4.103579 35 H 2.196438 3.415856 6.944267 4.376395 4.178051 36 H 6.069693 5.359174 2.474455 2.453541 4.941003 37 H 7.176077 7.078207 2.479048 4.938995 2.453553 38 H 2.185370 1.091116 7.984654 3.764518 6.482371 39 O 7.494851 8.307163 8.902541 8.532962 4.838537 40 H 7.286604 8.239076 9.406930 8.725570 5.337857 41 H 7.060844 7.491343 8.740958 7.885306 4.551361 31 32 33 34 35 31 H 0.000000 32 H 1.761120 0.000000 33 H 2.467147 3.048080 0.000000 34 H 2.456251 3.061294 2.675331 0.000000 35 H 2.647735 2.450890 3.796290 1.765427 0.000000 36 H 6.441290 7.016239 4.556129 4.692130 6.250964 37 H 7.843486 7.768342 6.832763 5.490604 6.101696 38 H 2.595328 2.475933 1.758507 3.840027 4.294387 39 O 8.210767 7.203516 8.867743 6.951956 5.680913 40 H 7.923917 6.924058 8.840792 6.872659 5.443670 41 H 7.997478 6.649860 8.188866 6.981827 5.857107 36 37 38 39 40 36 H 0.000000 37 H 4.283874 0.000000 38 H 6.153132 8.102728 0.000000 39 O 9.667022 6.637638 9.112201 0.000000 40 H 10.006883 7.242979 9.004331 0.960047 0.000000 41 H 9.234940 6.629631 8.147208 2.581276 3.088662 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3577460 0.1960394 0.1404336 Leave Link 202 at Fri Mar 2 20:02:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.6822006915 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027592741 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.6794414174 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 394.143 Ang**2 GePol: Cavity volume = 495.305 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147549941 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.6646864233 Hartrees. Leave Link 301 at Fri Mar 2 20:02:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40882 LenP2D= 88109. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 20:02:26 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:02:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000063 0.000054 0.000037 Rot= 1.000000 0.000013 -0.000014 -0.000024 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18727388541 Leave Link 401 at Fri Mar 2 20:02:33 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1592. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 2582 668. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1592. Iteration 1 A^-1*A deviation from orthogonality is 5.22D-14 for 1234 1171. E= -1403.72470385998 DIIS: error= 9.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72470385998 IErMin= 1 ErrMin= 9.48D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=7.07D-04 OVMax= 8.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1403.72472407272 Delta-E= -0.000020212744 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72472407272 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-01 0.108D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.17D-04 DE=-2.02D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.06D+00 E= -1403.72472488477 Delta-E= -0.000000812043 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72472488477 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 5.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-01 0.530D+00 0.534D+00 Coeff: -0.639D-01 0.530D+00 0.534D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=7.72D-05 DE=-8.12D-07 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 1.08D+00 6.97D-01 E= -1403.72472518252 Delta-E= -0.000000297754 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72472518252 IErMin= 4 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-03-0.781D-01 0.116D+00 0.962D+00 Coeff: 0.762D-03-0.781D-01 0.116D+00 0.962D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=1.70D-05 DE=-2.98D-07 OVMax= 4.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 8.09D-01 1.09D+00 E= -1403.72472520188 Delta-E= -0.000000019353 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72472520188 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.590D-01 0.307D-01 0.439D+00 0.587D+00 Coeff: 0.303D-02-0.590D-01 0.307D-01 0.439D+00 0.587D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=4.05D-06 DE=-1.94D-08 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.09D+00 8.20D-01 1.13D+00 8.71D-01 E= -1403.72472520402 Delta-E= -0.000000002146 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72472520402 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.134D-01-0.242D-02 0.462D-01 0.229D+00 0.739D+00 Coeff: 0.113D-02-0.134D-01-0.242D-02 0.462D-01 0.229D+00 0.739D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=1.58D-06 DE=-2.15D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.09D+00 8.25D-01 1.14D+00 9.38D-01 CP: 9.90D-01 E= -1403.72472520424 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72472520424 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04 0.258D-02-0.433D-02-0.377D-01 0.610D-02 0.273D+00 Coeff-Com: 0.760D+00 Coeff: 0.263D-04 0.258D-02-0.433D-02-0.377D-01 0.610D-02 0.273D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=8.02D-07 DE=-2.16D-10 OVMax= 2.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 1.09D+00 8.26D-01 1.14D+00 9.71D-01 CP: 1.09D+00 8.58D-01 E= -1403.72472520427 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72472520427 IErMin= 8 ErrMin= 5.97D-08 ErrMax= 5.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.275D-02-0.205D-02-0.250D-01-0.216D-01 0.646D-01 Coeff-Com: 0.385D+00 0.596D+00 Coeff: -0.103D-03 0.275D-02-0.205D-02-0.250D-01-0.216D-01 0.646D-01 Coeff: 0.385D+00 0.596D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=1.93D-07 DE=-3.64D-11 OVMax= 4.23D-07 Error on total polarization charges = 0.00952 SCF Done: E(RM062X) = -1403.72472520 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398789854950D+03 PE=-6.850283036570D+03 EE= 2.273103769993D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 20:15:46 2018, MaxMem= 3087007744 cpu: 9442.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:15:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.47947853D+02 Leave Link 801 at Fri Mar 2 20:15:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:15:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:15:47 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:15:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:15:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40882 LenP2D= 88109. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Fri Mar 2 20:16:08 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:16:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:19:58 2018, MaxMem= 3087007744 cpu: 2756.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49949874D+00-3.40734507D-01 3.93764036D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249396 -0.000190367 0.000153221 2 6 -0.000041700 -0.000025222 0.000059031 3 6 -0.000007958 0.000013374 0.000023593 4 6 -0.000019205 -0.000033159 0.000096002 5 6 0.000042826 0.000042156 0.000026726 6 6 0.000034090 -0.000006222 0.000099267 7 6 0.000063816 0.000031203 0.000064939 8 8 0.000171111 0.000059317 -0.000068715 9 14 -0.000077428 0.000064638 -0.000153732 10 1 -0.000261785 -0.000058541 -0.000085788 11 6 0.000043144 -0.000051840 0.000081261 12 6 -0.000159855 0.000067525 0.000004867 13 6 0.000038835 -0.000004950 -0.000056755 14 6 0.000060656 -0.000019679 -0.000055516 15 6 0.000075937 -0.000023579 -0.000045656 16 6 0.000124972 -0.000048865 -0.000052045 17 6 0.000137400 -0.000052409 -0.000043639 18 6 0.000160480 -0.000069044 -0.000042925 19 1 0.000002928 0.000000439 -0.000004354 20 1 0.000004962 -0.000000980 -0.000003946 21 1 0.000011630 -0.000006314 -0.000003169 22 1 0.000013689 -0.000006160 -0.000003473 23 1 0.000017645 -0.000008204 -0.000003648 24 1 -0.000019746 0.000001088 0.000003008 25 1 -0.000016987 0.000008185 -0.000001399 26 6 0.000004944 0.000031411 0.000044307 27 6 -0.000063834 0.000129243 -0.000003464 28 1 0.000008869 0.000004392 0.000006184 29 1 -0.000002036 0.000001512 -0.000000092 30 1 -0.000004812 -0.000005476 0.000009454 31 1 0.000005728 0.000010139 0.000004566 32 1 -0.000003664 -0.000003385 0.000006757 33 1 -0.000000734 0.000018424 -0.000004036 34 1 0.000010548 0.000000521 0.000006601 35 1 0.000006755 -0.000011840 0.000010136 36 1 0.000006422 0.000006015 0.000000359 37 1 0.000003761 -0.000001188 0.000010956 38 1 -0.000012248 0.000015508 -0.000002045 39 8 -0.000101042 0.000112224 -0.000067558 40 1 -0.000007413 0.000003782 -0.000005038 41 1 -0.000001305 0.000006327 -0.000004244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261785 RMS 0.000064240 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:20:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 300 Point Number: 183 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.761169 -0.293905 -1.133163 2 6 1.835495 -0.420081 0.693314 3 6 3.000423 -0.725702 1.399238 4 6 0.654643 -0.218999 1.406128 5 6 2.983361 -0.832926 2.780992 6 6 0.633516 -0.336604 2.790703 7 6 1.796939 -0.641584 3.479582 8 8 -1.393330 -0.244128 -2.210594 9 14 -2.655383 0.702833 -1.785763 10 1 -0.484510 -0.001567 -1.967532 11 6 2.071961 -2.053595 -1.680190 12 6 3.475662 0.249308 -1.628916 13 6 -2.733554 1.064605 0.036400 14 6 -3.189831 0.107743 0.948400 15 6 -2.284383 2.289708 0.532182 16 6 -3.195494 0.368267 2.310924 17 6 -2.283178 2.555176 1.895930 18 6 -2.740352 1.593404 2.785378 19 1 -3.551242 -0.848246 0.586236 20 1 -1.932932 3.052479 -0.155198 21 1 -3.556425 -0.380750 3.004793 22 1 -1.930541 3.510650 2.263140 23 1 -2.745654 1.798252 3.848865 24 1 3.366437 0.915723 -2.486128 25 1 3.946782 0.825393 -0.832421 26 6 3.250252 -1.970841 -2.652306 27 6 4.258064 -1.005893 -2.031682 28 1 1.783855 -0.727409 4.558714 29 1 3.932155 -0.881844 0.868611 30 1 -0.260254 0.034839 0.880486 31 1 3.682994 -2.954686 -2.839904 32 1 2.910259 -1.573979 -3.613255 33 1 4.703542 -1.474378 -1.150531 34 1 2.330040 -2.661216 -0.810973 35 1 1.176339 -2.475760 -2.134345 36 1 3.895850 -1.066979 3.314889 37 1 -0.295298 -0.180547 3.324316 38 1 5.072318 -0.765976 -2.717221 39 8 -4.002654 -0.141537 -2.181339 40 1 -3.929856 -0.757535 -2.914099 41 1 -2.589884 1.994757 -2.502770 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 21.25678 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. Point Number184 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:20:00 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.758180 -0.295975 -1.131504 2 6 0 1.834171 -0.420858 0.695039 3 6 0 3.000074 -0.725306 1.399900 4 6 0 0.653971 -0.220059 1.409007 5 6 0 2.984632 -0.831677 2.781735 6 6 0 0.634488 -0.336836 2.793701 7 6 0 1.798847 -0.640652 3.481504 8 8 0 -1.395277 -0.244285 -2.213446 9 14 0 -2.656318 0.703671 -1.787714 10 1 0 -0.487109 -0.001970 -1.971771 11 6 0 2.073253 -2.055199 -1.677606 12 6 0 3.470966 0.251352 -1.628666 13 6 0 -2.732566 1.064498 0.034687 14 6 0 -3.188104 0.107219 0.946619 15 6 0 -2.282120 2.289026 0.530728 16 6 0 -3.191752 0.366757 2.309343 17 6 0 -2.278989 2.553546 1.894661 18 6 0 -2.735404 1.591351 2.784044 19 1 0 -3.550372 -0.848375 0.584265 20 1 0 -1.931115 3.052058 -0.156586 21 1 0 -3.551962 -0.382644 3.003182 22 1 0 -1.925306 3.508552 2.262088 23 1 0 -2.739015 1.795389 3.847705 24 1 0 3.359312 0.917328 -2.485908 25 1 0 3.941268 0.828740 -0.832633 26 6 0 3.250367 -1.969892 -2.650912 27 6 0 4.256250 -1.001919 -2.031853 28 1 0 1.787011 -0.725800 4.560712 29 1 0 3.931313 -0.881205 0.868330 30 1 0 -0.261651 0.032813 0.884147 31 1 0 3.685592 -2.952679 -2.838320 32 1 0 2.908394 -1.574529 -3.611779 33 1 0 4.704062 -1.468796 -1.151034 34 1 0 2.333945 -2.661464 -0.808187 35 1 0 1.178380 -2.480312 -2.130545 36 1 0 3.897877 -1.064780 3.314766 37 1 0 -0.293822 -0.181095 3.328286 38 1 0 5.069046 -0.760068 -2.718460 39 8 0 -4.004755 -0.139057 -2.182833 40 1 0 -3.933225 -0.754792 -2.915955 41 1 0 -2.589930 1.995903 -2.504160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832384 0.000000 3 C 2.852127 1.396010 0.000000 4 C 2.771144 1.393896 2.399907 0.000000 5 C 4.135771 2.417981 1.386009 2.773164 0.000000 6 C 4.083085 2.418818 2.773010 1.389745 2.401706 7 C 4.626046 2.795343 2.404826 2.404762 1.390055 8 O 3.334301 4.349690 5.710233 4.161991 6.669368 9 Si 4.573587 5.252916 6.648129 4.693646 7.420072 10 H 2.415328 3.560293 4.904266 3.574813 5.944512 11 C 1.868788 2.890964 3.478312 3.861255 4.713103 12 C 1.865577 2.920714 3.216802 4.169551 4.567396 13 C 4.835047 4.847415 6.158762 3.873948 6.620279 14 C 5.380230 5.056224 6.260359 3.883613 6.507829 15 C 5.076344 4.930956 6.143552 3.960746 6.522614 16 C 6.064690 5.337249 6.352826 3.993062 6.309289 17 C 5.794495 5.215770 6.234112 4.065832 6.320786 18 C 6.251865 5.412388 6.338648 4.081641 6.212076 19 H 5.606223 5.402625 6.602177 4.330298 6.894594 20 H 5.076483 5.192667 6.403729 4.454267 6.919660 21 H 6.730583 5.859984 6.754043 4.500855 6.555740 22 H 6.289591 5.659468 6.551968 4.613345 6.573821 23 H 7.027879 5.980392 6.729249 4.639141 6.387324 24 H 2.422837 3.772959 4.234005 4.876770 5.563044 25 H 2.473900 2.887063 2.878386 4.114760 4.090940 26 C 2.708731 3.949747 4.245082 5.127001 5.556960 27 C 2.747606 3.693241 3.664890 5.042543 4.981628 28 H 5.708494 3.877969 3.385595 3.387152 2.147153 29 H 3.010704 2.154055 1.083549 3.386801 2.135363 30 H 2.872397 2.152685 3.388155 1.085258 3.858307 31 H 3.699489 4.724669 4.836697 5.890478 6.047728 32 H 3.018188 4.586239 5.083946 5.667920 6.436976 33 H 3.170822 3.569654 3.156520 4.951404 4.339243 34 H 2.455927 2.744043 3.011325 3.701178 4.081550 35 H 2.470947 3.557434 4.343115 4.232278 5.487352 36 H 4.993865 3.396541 2.141964 3.855956 1.082809 37 H 4.910564 3.394088 3.855462 2.140902 3.386774 38 H 3.700763 4.715024 4.608985 6.067988 5.882351 39 O 5.860148 6.515721 7.889695 5.883163 8.601057 40 H 5.982212 6.812756 8.166890 6.327211 8.962495 41 H 5.103228 5.970618 7.341307 5.544930 8.186063 6 7 8 9 10 6 C 0.000000 7 C 1.386041 0.000000 8 O 5.403705 6.541559 0.000000 9 Si 5.735975 7.029961 1.634042 0.000000 10 H 4.907121 5.947413 0.970511 2.288509 0.000000 11 C 5.001540 5.356553 3.949334 5.476526 3.295108 12 C 5.286672 5.450275 4.926251 6.146016 3.980987 13 C 4.573067 5.943213 2.924954 1.859342 3.194574 14 C 4.268618 5.643990 3.650177 2.848706 3.977976 15 C 4.530209 5.826181 3.838573 2.833469 3.838389 16 C 3.920428 5.224454 4.904723 4.145609 5.077301 17 C 4.201300 5.417538 5.048301 4.138152 4.968983 18 C 3.882546 5.101737 5.490028 4.657811 5.496479 19 H 4.759866 6.086977 3.582813 2.972283 4.078395 20 H 5.174080 6.386268 3.922203 2.949817 3.834989 21 H 4.191937 5.378337 5.646560 4.993490 5.855629 22 H 4.649964 5.707205 5.864735 4.980224 5.684869 23 H 4.127691 5.163390 6.534788 5.740786 6.493680 24 H 6.072220 6.361789 4.902010 6.059780 3.988033 25 H 5.044171 5.035956 5.615759 6.667531 4.647391 26 C 6.257277 6.440522 4.975049 6.540794 4.278163 27 C 6.070046 6.047019 5.704975 7.124060 4.847985 28 H 2.145212 1.082627 7.499869 7.879662 6.954775 29 H 3.856481 3.381413 6.186726 7.277588 5.325569 30 H 2.141518 3.383115 3.310132 3.650113 2.865015 31 H 6.918926 6.988952 5.791468 7.395438 5.183534 32 H 6.908886 7.240020 4.716617 6.283585 4.085586 33 H 5.779594 5.530507 6.311108 7.700661 5.456505 34 H 4.611469 4.771944 4.660966 6.098060 4.047862 35 H 5.398009 5.938385 3.410337 4.996018 2.990191 36 H 3.383951 2.147933 7.697521 8.492361 6.950191 37 H 1.082495 2.148007 5.650486 5.704179 5.306605 38 H 7.087196 7.010565 6.504502 7.917706 5.657129 39 O 6.806436 8.125153 2.611778 1.638472 3.526637 40 H 7.323854 8.590526 2.682408 2.242885 3.651566 41 H 6.626150 7.876608 2.555416 1.479042 2.949032 11 12 13 14 15 11 C 0.000000 12 C 2.697439 0.000000 13 C 5.979996 6.473929 0.000000 14 C 6.264542 7.141154 1.398398 0.000000 15 C 6.535925 6.474033 1.395861 2.398761 0.000000 16 C 7.034338 7.740352 2.423170 1.387223 2.772367 17 C 7.276238 7.125722 2.425386 2.776650 1.389350 18 C 7.505121 7.732182 2.799383 2.404936 2.402009 19 H 6.180425 7.443498 2.151726 1.084297 3.384466 20 H 6.665774 6.260468 2.151582 3.386615 1.085276 21 H 7.506682 8.436675 3.402586 2.145183 3.855301 22 H 7.903480 7.407231 3.403878 3.859298 2.147596 23 H 8.277320 8.422503 3.882441 3.386428 3.384489 24 H 3.338145 1.091262 6.594394 7.436879 6.542737 25 H 3.538441 1.090060 6.734084 7.383378 6.536188 26 C 1.529771 2.455112 7.226026 7.662280 7.672655 27 C 2.449564 1.532944 7.575236 8.094435 7.755476 28 H 6.384814 6.488369 6.642036 6.205429 6.472077 29 H 3.363397 2.780215 6.991996 7.188130 6.983631 30 H 4.046499 4.504933 2.809159 2.928065 3.049213 31 H 2.179992 3.431493 8.098434 8.422377 8.627836 32 H 2.160909 2.753737 7.216759 7.795804 7.683024 33 H 2.746325 2.169693 7.945247 8.316866 8.109025 34 H 1.091516 3.232724 6.345294 6.421680 6.899862 35 H 1.089345 3.601364 5.705208 5.935523 6.465603 36 H 5.406844 5.133418 7.697761 7.562594 7.562490 37 H 5.845877 6.239553 4.283312 3.759298 4.228612 38 H 3.425714 2.182768 8.471954 9.075544 8.596152 39 O 6.392890 7.506393 2.825669 3.243616 4.028209 40 H 6.269158 7.582314 3.668472 4.027126 4.885754 41 H 6.232166 6.367449 2.708063 3.979047 3.064509 16 17 18 19 20 16 C 0.000000 17 C 2.405648 0.000000 18 C 1.390406 1.387492 0.000000 19 H 2.140337 3.860909 3.384592 0.000000 20 H 3.857571 2.139426 3.380510 4.287684 0.000000 21 H 1.082943 3.386811 2.147428 2.463345 4.940492 22 H 3.387772 1.082650 2.145776 4.943556 2.461382 23 H 2.147678 2.144949 1.083060 4.277596 4.273905 24 H 8.137199 7.325096 8.085312 7.764497 6.162096 25 H 7.808036 7.007473 7.631505 7.806727 6.315462 26 C 8.459608 8.467438 8.834629 7.614082 7.634750 27 C 8.728802 8.412382 8.877000 8.234743 7.631175 28 H 5.572291 5.864665 5.383119 6.656937 7.095743 29 H 7.373737 7.170685 7.364008 7.487148 7.133658 30 H 3.275392 3.383029 3.486847 3.417910 3.603620 31 H 9.209503 9.396587 9.668939 8.276555 8.648466 32 H 8.720095 8.618053 9.098451 7.736262 7.534223 33 H 8.814043 8.615015 8.955166 8.457652 8.090279 34 H 7.030109 7.468659 7.529200 6.312797 7.159585 35 H 6.849559 7.314055 7.486610 5.691618 6.646246 36 H 7.302262 7.298127 7.164993 7.935924 7.935729 37 H 3.120318 3.670753 3.065793 4.310456 5.027757 38 H 9.735981 9.287332 9.834437 9.230935 8.372440 39 O 4.593088 5.182117 5.410678 2.892478 4.311482 40 H 5.395497 6.068247 6.279264 3.522339 5.110252 41 H 5.117237 4.444916 5.305651 4.307057 2.657180 21 22 23 24 25 21 H 0.000000 22 H 4.282130 0.000000 23 H 2.473444 2.472091 0.000000 24 H 8.921084 7.562083 8.836020 0.000000 25 H 8.504671 7.153697 8.213778 1.754947 0.000000 26 C 8.986647 8.996584 9.606356 2.893982 3.408199 27 C 9.311458 8.774617 9.556561 2.166603 2.211030 28 H 5.572099 6.082328 5.229693 7.404516 6.012120 29 H 7.797792 7.450673 7.780367 3.848743 2.411905 30 H 3.935614 4.092338 4.245784 5.025038 4.609269 31 H 9.649374 9.962121 10.417421 3.899693 4.288040 32 H 9.322795 9.149027 9.944520 2.771329 3.816567 33 H 9.305868 8.965039 9.541577 3.046937 2.441701 34 H 7.373158 8.101661 8.202182 4.083366 3.842605 35 H 7.289136 8.049508 8.328690 4.052987 4.501994 36 H 7.487489 7.478835 7.246581 6.153586 4.559410 37 H 3.280516 4.172771 3.186731 6.953904 6.022375 38 H 10.353811 9.588948 10.517162 2.406434 2.711556 39 O 5.211440 6.114448 6.458449 7.445622 8.117817 40 H 5.943066 7.001426 7.326435 7.494132 8.297918 41 H 6.075673 5.044497 6.356777 6.046250 6.841989 26 27 28 29 30 26 C 0.000000 27 C 1.527090 0.000000 28 H 7.463022 7.045232 0.000000 29 H 3.746197 2.920825 4.272689 0.000000 30 H 5.370451 5.475870 4.276639 4.291460 0.000000 31 H 1.091061 2.186665 7.956713 4.253309 6.192790 32 H 1.093856 2.154243 8.292614 4.647412 5.731151 33 H 2.148013 1.092864 6.456413 2.240588 5.572710 34 H 2.171115 2.818990 5.733324 2.920893 4.106122 35 H 2.196462 3.415943 6.944182 4.373675 4.180652 36 H 6.068593 5.358985 2.474479 2.453542 4.941082 37 H 7.177178 7.078700 2.479001 4.938958 2.453693 38 H 2.185366 1.091127 7.984941 3.764860 6.482574 39 O 7.497190 8.307317 8.908660 8.534727 4.842183 40 H 7.290453 8.240764 9.413951 8.728559 5.342429 41 H 7.061029 7.488670 8.745153 7.885306 4.555790 31 32 33 34 35 31 H 0.000000 32 H 1.761128 0.000000 33 H 2.467007 3.048092 0.000000 34 H 2.456257 3.061299 2.675342 0.000000 35 H 2.647676 2.451009 3.796451 1.765440 0.000000 36 H 6.439697 7.015408 4.555934 4.689779 6.249065 37 H 7.845027 7.769193 6.833837 5.492522 6.103492 38 H 2.595353 2.475839 1.758503 3.839952 4.294434 39 O 8.215082 7.203756 8.869967 6.959261 5.687627 40 H 7.929887 6.925597 8.844629 6.881533 5.451861 41 H 7.998894 6.648787 8.187637 6.986554 5.863126 36 37 38 39 40 36 H 0.000000 37 H 4.283857 0.000000 38 H 6.153398 8.103006 0.000000 39 O 9.671202 6.644187 9.110785 0.000000 40 H 10.012199 7.250167 9.004438 0.960060 0.000000 41 H 9.236846 6.635424 8.142555 2.581285 3.088744 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3574978 0.1962191 0.1404853 Leave Link 202 at Fri Mar 2 20:20:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.7891247913 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027597443 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.7863650470 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.98D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 394.175 Ang**2 GePol: Cavity volume = 495.331 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147540401 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.7716110069 Hartrees. Leave Link 301 at Fri Mar 2 20:20:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40890 LenP2D= 88114. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 20:20:04 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:20:04 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000066 0.000072 0.000006 Rot= 1.000000 0.000010 -0.000012 -0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18728726230 Leave Link 401 at Fri Mar 2 20:20:12 2018, MaxMem= 3087007744 cpu: 92.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2840. Iteration 1 A*A^-1 deviation from orthogonality is 6.25D-15 for 1168 277. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2826. Iteration 1 A^-1*A deviation from orthogonality is 6.15D-14 for 1231 1168. E= -1403.72472513404 DIIS: error= 9.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72472513404 IErMin= 1 ErrMin= 9.87D-05 ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.08D-03 OVMax= 7.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72474332935 Delta-E= -0.000018195311 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72474332935 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-01 0.109D+01 Coeff: -0.891D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=7.15D-05 DE=-1.82D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 E= -1403.72474410942 Delta-E= -0.000000780065 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72474410942 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.472D+00 0.583D+00 Coeff: -0.551D-01 0.472D+00 0.583D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=5.73D-05 DE=-7.80D-07 OVMax= 9.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.09D+00 8.49D-01 E= -1403.72474425949 Delta-E= -0.000000150072 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72474425949 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.788D-01 0.215D+00 0.864D+00 Coeff: 0.221D-03-0.788D-01 0.215D+00 0.864D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=1.93D-05 DE=-1.50D-07 OVMax= 3.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.09D+00 1.00D+00 9.38D-01 E= -1403.72474428202 Delta-E= -0.000000022530 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72474428202 IErMin= 5 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-10 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.478D-01 0.523D-01 0.299D+00 0.694D+00 Coeff: 0.235D-02-0.478D-01 0.523D-01 0.299D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=2.99D-06 DE=-2.25D-08 OVMax= 8.84D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.09D+00 1.02D+00 9.75D-01 9.95D-01 E= -1403.72474428287 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72474428287 IErMin= 6 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.124D-01-0.179D-02 0.316D-01 0.321D+00 0.660D+00 Coeff: 0.106D-02-0.124D-01-0.179D-02 0.316D-01 0.321D+00 0.660D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=1.75D-06 DE=-8.46D-10 OVMax= 5.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.09D+00 1.03D+00 9.80D-01 1.06D+00 CP: 9.68D-01 E= -1403.72474428316 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72474428316 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04 0.243D-02-0.799D-02-0.315D-01 0.998D-02 0.244D+00 Coeff-Com: 0.783D+00 Coeff: 0.482D-04 0.243D-02-0.799D-02-0.315D-01 0.998D-02 0.244D+00 Coeff: 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.42D-07 DE=-2.96D-10 OVMax= 1.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.76D-09 CP: 1.00D+00 1.09D+00 1.03D+00 9.82D-01 1.10D+00 CP: 1.07D+00 8.94D-01 E= -1403.72474428302 Delta-E= 0.000000000139 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72474428316 IErMin= 8 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.257D-02-0.399D-02-0.198D-01-0.290D-01 0.561D-01 Coeff-Com: 0.389D+00 0.605D+00 Coeff: -0.855D-04 0.257D-02-0.399D-02-0.198D-01-0.290D-01 0.561D-01 Coeff: 0.389D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=2.33D-07 DE= 1.39D-10 OVMax= 4.91D-07 Error on total polarization charges = 0.00952 SCF Done: E(RM062X) = -1403.72474428 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398791161138D+03 PE=-6.850498209705D+03 EE= 2.273210693277D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 20:33:29 2018, MaxMem= 3087007744 cpu: 9496.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48117811D+02 Leave Link 801 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:33:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40890 LenP2D= 88114. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 20:33:50 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:33:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:37:40 2018, MaxMem= 3087007744 cpu: 2750.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49799450D+00-3.39457672D-01 3.92757636D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260057 -0.000177777 0.000141536 2 6 -0.000041550 -0.000025715 0.000059157 3 6 -0.000011467 0.000016121 0.000025078 4 6 -0.000020075 -0.000034266 0.000097222 5 6 0.000044789 0.000045316 0.000023304 6 6 0.000032102 -0.000005913 0.000098637 7 6 0.000065718 0.000033778 0.000063212 8 8 -0.000726789 -0.000127714 -0.000347315 9 14 -0.000076585 0.000069171 -0.000149160 10 1 0.000607599 0.000109065 0.000207936 11 6 0.000038859 -0.000063265 0.000094327 12 6 -0.000149941 0.000069478 0.000006277 13 6 0.000032802 0.000001093 -0.000049745 14 6 0.000056456 -0.000017920 -0.000052070 15 6 0.000074342 -0.000024990 -0.000044103 16 6 0.000125504 -0.000052753 -0.000055483 17 6 0.000143194 -0.000055134 -0.000045197 18 6 0.000167438 -0.000070946 -0.000039664 19 1 0.000001622 0.000000532 -0.000002880 20 1 0.000004420 0.000000806 -0.000003920 21 1 0.000009054 -0.000002228 -0.000005837 22 1 0.000010179 -0.000006682 -0.000004321 23 1 0.000013514 -0.000007712 -0.000010450 24 1 -0.000013589 0.000000003 0.000003786 25 1 -0.000010383 0.000006975 -0.000001076 26 6 0.000005859 0.000031662 0.000043084 27 6 -0.000056201 0.000136652 -0.000007467 28 1 0.000005679 0.000003340 0.000000408 29 1 -0.000002590 0.000001197 -0.000000263 30 1 -0.000000579 -0.000002479 0.000007432 31 1 0.000003356 0.000008802 0.000003076 32 1 -0.000001579 -0.000003788 0.000007224 33 1 -0.000003066 0.000017237 -0.000008836 34 1 0.000003598 0.000009232 -0.000006199 35 1 0.000019704 0.000000055 0.000014184 36 1 0.000001239 0.000004738 -0.000001731 37 1 0.000004434 -0.000001243 0.000006539 38 1 -0.000014885 0.000008124 0.000003006 39 8 -0.000072176 0.000098624 -0.000073053 40 1 -0.000008198 0.000014701 0.000003286 41 1 -0.000001751 -0.000006178 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726789 RMS 0.000109474 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:37:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 300 Point Number: 184 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.758180 -0.295975 -1.131504 2 6 1.834171 -0.420858 0.695039 3 6 3.000074 -0.725306 1.399900 4 6 0.653971 -0.220059 1.409007 5 6 2.984632 -0.831677 2.781735 6 6 0.634488 -0.336836 2.793701 7 6 1.798847 -0.640652 3.481504 8 8 -1.395277 -0.244285 -2.213446 9 14 -2.656318 0.703671 -1.787714 10 1 -0.487109 -0.001970 -1.971771 11 6 2.073253 -2.055199 -1.677606 12 6 3.470966 0.251352 -1.628666 13 6 -2.732566 1.064498 0.034687 14 6 -3.188104 0.107219 0.946619 15 6 -2.282120 2.289026 0.530728 16 6 -3.191752 0.366757 2.309343 17 6 -2.278989 2.553546 1.894661 18 6 -2.735404 1.591351 2.784044 19 1 -3.550372 -0.848375 0.584265 20 1 -1.931115 3.052058 -0.156586 21 1 -3.551962 -0.382644 3.003182 22 1 -1.925306 3.508552 2.262088 23 1 -2.739015 1.795389 3.847705 24 1 3.359312 0.917328 -2.485908 25 1 3.941268 0.828740 -0.832633 26 6 3.250367 -1.969892 -2.650912 27 6 4.256250 -1.001919 -2.031853 28 1 1.787011 -0.725800 4.560712 29 1 3.931313 -0.881205 0.868330 30 1 -0.261651 0.032813 0.884147 31 1 3.685592 -2.952679 -2.838320 32 1 2.908394 -1.574529 -3.611779 33 1 4.704062 -1.468796 -1.151034 34 1 2.333945 -2.661464 -0.808187 35 1 1.178380 -2.480312 -2.130545 36 1 3.897877 -1.064780 3.314766 37 1 -0.293822 -0.181095 3.328286 38 1 5.069046 -0.760068 -2.718460 39 8 -4.004755 -0.139057 -2.182833 40 1 -3.933225 -0.754792 -2.915955 41 1 -2.589930 1.995903 -2.504160 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11606 NET REACTION COORDINATE UP TO THIS POINT = 21.37284 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. Point Number185 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:37:41 2018, MaxMem= 3087007744 cpu: 5.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.755449 -0.298172 -1.129731 2 6 0 1.833090 -0.421597 0.696749 3 6 0 2.999848 -0.724952 1.400633 4 6 0 0.653476 -0.220945 1.411707 5 6 0 2.985819 -0.830489 2.782512 6 6 0 0.635396 -0.336966 2.796475 7 6 0 1.800586 -0.639743 3.483291 8 8 0 -1.397513 -0.243830 -2.217585 9 14 0 -2.657241 0.704519 -1.789526 10 1 0 -0.487890 -0.009157 -1.964254 11 6 0 2.074578 -2.056829 -1.675102 12 6 0 3.466400 0.253430 -1.628676 13 6 0 -2.731437 1.064314 0.033202 14 6 0 -3.186488 0.106722 0.945038 15 6 0 -2.279900 2.288351 0.529448 16 6 0 -3.188377 0.365391 2.307916 17 6 0 -2.275027 2.552010 1.893530 18 6 0 -2.730802 1.589446 2.782840 19 1 0 -3.549613 -0.848468 0.582467 20 1 0 -1.929279 3.051595 -0.157830 21 1 0 -3.548037 -0.384312 3.001699 22 1 0 -1.920288 3.506547 2.261149 23 1 0 -2.732794 1.792712 3.846643 24 1 0 3.352242 0.918870 -2.486008 25 1 0 3.935840 0.832194 -0.833127 26 6 0 3.250520 -1.969039 -2.649594 27 6 0 4.254467 -0.998040 -2.032112 28 1 0 1.789852 -0.724269 4.562553 29 1 0 3.930624 -0.880679 0.868203 30 1 0 -0.262796 0.031246 0.887668 31 1 0 3.688197 -2.950783 -2.836742 32 1 0 2.906578 -1.575215 -3.610382 33 1 0 4.704536 -1.463200 -1.151558 34 1 0 2.337691 -2.661849 -0.805574 35 1 0 1.180468 -2.484608 -2.126947 36 1 0 3.899702 -1.062727 3.314803 37 1 0 -0.292450 -0.181469 3.331917 38 1 0 5.065816 -0.754333 -2.719751 39 8 0 -4.006679 -0.136824 -2.184284 40 1 0 -3.936152 -0.752267 -2.917717 41 1 0 -2.591457 1.997159 -2.505142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832291 0.000000 3 C 2.851914 1.395995 0.000000 4 C 2.771139 1.393886 2.399919 0.000000 5 C 4.135556 2.417930 1.385975 2.773171 0.000000 6 C 4.083027 2.418777 2.773002 1.389737 2.401717 7 C 4.625870 2.795257 2.404778 2.404727 1.390055 8 O 3.335798 4.354508 5.714872 4.168793 6.675233 9 Si 4.573023 5.254785 6.650049 4.697363 7.423200 10 H 2.410918 3.554996 4.898892 3.569970 5.939110 11 C 1.868729 2.891016 3.477091 3.862433 4.712175 12 C 1.865627 2.920781 3.217392 4.169113 4.567759 13 C 4.831245 4.845941 6.157839 3.874249 6.620877 14 C 5.375067 5.053409 6.258595 3.882070 6.507846 15 C 5.072181 4.928337 6.141230 3.959753 6.521600 16 C 6.057982 5.332012 6.348712 3.988335 6.306827 17 C 5.788642 5.210687 6.229426 4.061720 6.317285 18 C 6.244818 5.406032 6.333032 4.075642 6.207724 19 H 5.601618 5.400813 6.601522 4.329825 6.895824 20 H 5.073731 5.191223 6.402141 4.454615 6.919132 21 H 6.723324 5.854120 6.749389 4.495272 6.552739 22 H 6.283708 5.653805 6.546283 4.608689 6.568987 23 H 7.020001 5.972629 6.721963 4.631474 6.380916 24 H 2.422897 3.772879 4.234656 4.875931 5.563437 25 H 2.473825 2.886879 2.879317 4.113672 4.091443 26 C 2.708693 3.949898 4.244399 5.127830 5.556450 27 C 2.747581 3.693512 3.665021 5.042906 4.981782 28 H 5.708313 3.877876 3.385532 3.387110 2.147129 29 H 3.010389 2.154019 1.083547 3.386789 2.135358 30 H 2.872582 2.152733 3.388188 1.085252 3.858306 31 H 3.699426 4.724803 4.835649 5.891593 6.046901 32 H 3.018206 4.586348 5.083494 5.668500 6.436614 33 H 3.170944 3.570207 3.156683 4.952233 4.339496 34 H 2.455820 2.744144 3.009546 3.702827 4.080234 35 H 2.470941 3.557414 4.341699 4.233670 5.486182 36 H 4.993621 3.396489 2.141933 3.855951 1.082798 37 H 4.910581 3.394068 3.855446 2.140920 3.386757 38 H 3.700646 4.715263 4.609409 6.068129 5.882779 39 O 5.860054 6.518002 7.892335 5.886873 8.604956 40 H 5.983094 6.816001 8.170495 6.331738 8.967297 41 H 5.104497 5.973199 7.343545 5.548989 8.189071 6 7 8 9 10 6 C 0.000000 7 C 1.386022 0.000000 8 O 5.411302 6.548631 0.000000 9 Si 5.740866 7.034334 1.633864 0.000000 10 H 4.902425 5.942264 0.972965 2.290402 0.000000 11 C 5.002417 5.356512 3.954323 5.479803 3.292843 12 C 5.286313 5.450220 4.924604 6.142338 3.977182 13 C 4.575460 5.945263 2.925172 1.859380 3.189933 14 C 4.269834 5.645427 3.650411 2.848737 3.969866 15 C 4.531076 5.826602 3.838846 2.833469 3.835152 16 C 3.918321 5.223174 4.904947 4.145617 5.067973 17 C 4.199054 5.415279 5.048566 4.138141 4.963460 18 C 3.878471 5.098371 5.490247 4.657793 5.488268 19 H 4.762118 6.089579 3.582933 2.972280 4.069936 20 H 5.175695 6.387145 3.922396 2.949767 3.835228 21 H 4.188732 5.376331 5.646717 4.993487 5.845163 22 H 4.646578 5.703530 5.864953 4.980203 5.680314 23 H 4.121054 5.157557 6.534932 5.740755 6.484816 24 H 6.071491 6.361560 4.897356 6.053505 3.984982 25 H 5.043201 5.035611 5.614197 6.663311 4.642921 26 C 6.257971 6.440622 4.976665 6.541351 4.276277 27 C 6.070415 6.047279 5.705096 7.122448 4.844838 28 H 2.145181 1.082620 7.507355 7.884603 6.949726 29 H 3.856472 3.381390 6.190049 7.278484 5.320303 30 H 2.141465 3.383050 3.317506 3.654316 2.861077 31 H 6.919882 6.989049 5.794429 7.397464 5.182095 32 H 6.909366 7.240064 4.715684 6.282418 4.084690 33 H 5.780421 5.531079 6.313341 7.700764 5.453073 34 H 4.612769 4.771976 4.668227 6.103272 4.045148 35 H 5.399033 5.938253 3.416912 5.001239 2.989607 36 H 3.383946 2.147928 7.703142 8.495342 6.944740 37 H 1.082487 2.147959 5.658800 5.710200 5.302576 38 H 7.087423 7.010891 6.502877 7.914491 5.654177 39 O 6.811525 8.130108 2.611571 1.638498 3.527972 40 H 7.329633 8.596262 2.682048 2.242913 3.654014 41 H 6.630826 7.880648 2.555429 1.478970 2.956832 11 12 13 14 15 11 C 0.000000 12 C 2.697520 0.000000 13 C 5.979768 6.467809 0.000000 14 C 6.262979 7.134875 1.398391 0.000000 15 C 6.534685 6.466712 1.395856 2.398775 0.000000 16 C 7.030668 7.732745 2.423141 1.387209 2.772373 17 C 7.272936 7.117119 2.425360 2.776658 1.389338 18 C 7.500683 7.723453 2.799335 2.404919 2.401991 19 H 6.179667 7.438264 2.151706 1.084300 3.384467 20 H 6.665507 6.253516 2.151566 3.386616 1.085278 21 H 7.502239 8.429081 3.402548 2.145155 3.855298 22 H 7.899632 7.397967 3.403853 3.859303 2.147582 23 H 8.271606 8.412996 3.882383 3.386401 3.384457 24 H 3.338379 1.091266 6.586253 7.428773 6.533719 25 H 3.538315 1.090064 6.727332 7.376703 6.527820 26 C 1.529765 2.455249 7.223741 7.659324 7.669239 27 C 2.449573 1.532967 7.571109 8.090225 7.749833 28 H 6.384757 6.488298 6.645006 6.208133 6.473384 29 H 3.361047 2.781387 6.990227 7.185690 6.980552 30 H 4.048601 4.504249 2.809187 2.925228 3.048205 31 H 2.179984 3.431560 8.097487 8.420897 8.625425 32 H 2.160899 2.753998 7.213185 7.791420 7.678860 33 H 2.746483 2.169664 7.942650 8.314363 8.104460 34 H 1.091493 3.232697 6.346960 6.422319 6.899921 35 H 1.089309 3.601474 5.706496 5.934846 6.466199 36 H 5.405411 5.134004 7.698391 7.562903 7.561443 37 H 5.847225 6.239036 4.287442 3.762406 4.231288 38 H 3.425680 2.182697 8.466604 9.070426 8.589224 39 O 6.397451 7.503859 2.825989 3.244177 4.028347 40 H 6.274939 7.580952 3.668682 4.027497 4.885845 41 H 6.236639 6.364464 2.707948 3.978889 3.064408 16 17 18 19 20 16 C 0.000000 17 C 2.405665 0.000000 18 C 1.390409 1.387492 0.000000 19 H 2.140355 3.860920 3.384600 0.000000 20 H 3.857580 2.139440 3.380512 4.287658 0.000000 21 H 1.082934 3.386825 2.147439 2.463357 4.940492 22 H 3.387787 1.082647 2.145781 4.943565 2.461406 23 H 2.147669 2.144932 1.083050 4.277601 4.273900 24 H 8.128207 7.315304 8.075510 7.757231 6.153324 25 H 7.799906 6.997664 7.621862 7.801317 6.307249 26 C 8.454932 8.462360 8.828951 7.612077 7.631905 27 C 8.723000 8.405226 8.869771 8.231772 7.625693 28 H 5.572568 5.863525 5.381167 6.660810 7.097260 29 H 7.369236 7.165525 7.358121 7.485761 7.131198 30 H 3.269217 3.378621 3.480045 3.416169 3.604544 31 H 9.206074 9.392351 9.664209 8.276268 8.646454 32 H 8.714395 8.612553 9.092218 7.732435 7.530804 33 H 8.809642 8.608646 8.948876 8.456696 8.085690 34 H 7.028188 7.466368 7.525945 6.314694 7.160311 35 H 6.846701 7.312469 7.483446 5.691357 6.648120 36 H 7.300289 7.294767 7.161047 7.937498 7.934977 37 H 3.119940 3.670351 3.063198 4.314334 5.030929 38 H 9.729488 9.279130 9.826447 9.227086 8.365398 39 O 4.593658 5.182375 5.411117 2.893139 4.311394 40 H 5.395884 6.068417 6.279557 3.522776 5.110175 41 H 5.117080 4.444807 5.305507 4.306853 2.657102 21 22 23 24 25 21 H 0.000000 22 H 4.282146 0.000000 23 H 2.473456 2.472082 0.000000 24 H 8.912187 7.551897 8.825743 0.000000 25 H 8.496717 7.142895 8.203263 1.755025 0.000000 26 C 8.981584 8.990812 9.599579 2.894326 3.408243 27 C 9.305643 8.766470 9.548291 2.166696 2.211073 28 H 5.571794 6.079589 5.225136 7.404267 6.011755 29 H 7.792852 7.444543 7.772982 3.850147 2.414226 30 H 3.928692 4.087963 4.237827 5.023751 4.607733 31 H 9.645582 9.956943 10.411413 3.900012 4.287974 32 H 9.316648 9.143184 9.937438 2.771876 3.816824 33 H 9.301532 8.957302 9.533984 3.046919 2.441542 34 H 7.370502 8.098413 8.197320 4.083469 3.842288 35 H 7.285123 8.047609 8.324233 4.053294 4.501914 36 H 7.485125 7.474005 7.240607 6.154336 4.560412 37 H 3.278572 4.171075 3.180819 6.952897 6.021092 38 H 10.347481 9.579672 10.508248 2.406362 2.711690 39 O 5.212104 6.114659 6.458945 7.440380 8.114692 40 H 5.943527 7.001561 7.326770 7.489978 8.296041 41 H 6.075504 5.044428 6.356646 6.040748 6.838010 26 27 28 29 30 26 C 0.000000 27 C 1.527100 0.000000 28 H 7.463113 7.045486 0.000000 29 H 3.744591 2.920698 4.272655 0.000000 30 H 5.371849 5.476333 4.276557 4.291475 0.000000 31 H 1.091058 2.186619 7.956799 4.250968 6.194682 32 H 1.093850 2.154269 8.292650 4.646373 5.732200 33 H 2.148056 1.092845 6.456970 2.240024 5.573707 34 H 2.171095 2.818987 5.733335 2.917453 4.108816 35 H 2.196381 3.415897 6.944030 4.371141 4.183353 36 H 6.067690 5.359061 2.474450 2.453558 4.941068 37 H 7.178197 7.079128 2.478927 4.938940 2.453666 38 H 2.185344 1.091113 7.985286 3.765374 6.482648 39 O 7.499364 8.307309 8.914295 8.536496 4.845802 40 H 7.293880 8.242024 9.420315 8.731314 5.346812 41 H 7.062598 7.487433 8.749534 7.886630 4.560552 31 32 33 34 35 31 H 0.000000 32 H 1.761146 0.000000 33 H 2.466920 3.048117 0.000000 34 H 2.456216 3.061267 2.675522 0.000000 35 H 2.647609 2.450924 3.796540 1.765392 0.000000 36 H 6.438245 7.014779 4.555932 4.687705 6.247290 37 H 7.846465 7.769931 6.834783 5.494430 6.105173 38 H 2.595364 2.475758 1.758478 3.839968 4.294322 39 O 8.219196 7.203877 8.871925 6.966177 5.694020 40 H 7.935410 6.926759 8.847951 6.889758 5.459499 41 H 8.001634 6.649195 8.187660 6.992237 5.869981 36 37 38 39 40 36 H 0.000000 37 H 4.283813 0.000000 38 H 6.153923 8.103202 0.000000 39 O 9.675129 6.650260 9.109237 0.000000 40 H 10.017051 7.256742 9.004145 0.960036 0.000000 41 H 9.239578 6.641017 8.139447 2.580637 3.088327 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3572453 0.1963860 0.1405295 Leave Link 202 at Fri Mar 2 20:37:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1774.8804129682 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027603928 Hartrees. Nuclear repulsion after empirical dispersion term = 1774.8776525754 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 394.222 Ang**2 GePol: Cavity volume = 495.366 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147530878 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.8628994876 Hartrees. Leave Link 301 at Fri Mar 2 20:37:42 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40893 LenP2D= 88115. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 20:37:44 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:37:45 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000061 0.000036 0.000071 Rot= 1.000000 0.000013 -0.000012 -0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18726272116 Leave Link 401 at Fri Mar 2 20:37:52 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 7.66D-15 for 2489 2212. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 7.02D-14 for 1231 1167. E= -1403.72471833119 DIIS: error= 2.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72471833119 IErMin= 1 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 3.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=9.54D-04 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 E= -1403.72475773609 Delta-E= -0.000039404893 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72475773609 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 3.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.101D+01 Coeff: -0.541D-02 0.101D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=3.26D-04 DE=-3.94D-05 OVMax= 5.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.89D-06 CP: 1.00D+00 1.03D+00 E= -1403.72475872337 Delta-E= -0.000000987287 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72475872337 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-01 0.561D+00 0.511D+00 Coeff: -0.718D-01 0.561D+00 0.511D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.99D-04 DE=-9.87D-07 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.08D+00 5.79D-01 E= -1403.72476076226 Delta-E= -0.000002038888 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72476076226 IErMin= 4 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-02-0.515D-02 0.524D-01 0.961D+00 Coeff: -0.829D-02-0.515D-02 0.524D-01 0.961D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=2.65D-05 DE=-2.04D-06 OVMax= 7.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.09D+00 6.20D-01 1.13D+00 E= -1403.72476079154 Delta-E= -0.000000029276 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72476079154 IErMin= 5 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.481D-01-0.172D-01 0.446D+00 0.617D+00 Coeff: 0.182D-02-0.481D-01-0.172D-01 0.446D+00 0.617D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=7.11D-06 DE=-2.93D-08 OVMax= 2.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 6.29D-01 1.18D+00 8.35D-01 E= -1403.72476080043 Delta-E= -0.000000008888 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72476080043 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-10 BMatP= 9.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.204D-01-0.130D-01 0.860D-01 0.279D+00 0.667D+00 Coeff: 0.169D-02-0.204D-01-0.130D-01 0.860D-01 0.279D+00 0.667D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=2.32D-06 DE=-8.89D-09 OVMax= 8.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.09D+00 6.32D-01 1.19D+00 8.68D-01 CP: 8.60D-01 E= -1403.72476080156 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72476080156 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 9.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.295D-02-0.291D-02-0.758D-02 0.426D-01 0.235D+00 Coeff-Com: 0.736D+00 Coeff: 0.419D-03-0.295D-02-0.291D-02-0.758D-02 0.426D-01 0.235D+00 Coeff: 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.05D-06 DE=-1.13D-09 OVMax= 3.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.09D+00 6.32D-01 1.19D+00 8.91D-01 CP: 9.42D-01 9.15D-01 E= -1403.72476080168 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72476080168 IErMin= 8 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-04 0.160D-02 0.475D-03-0.172D-01-0.213D-01 0.161D-01 Coeff-Com: 0.345D+00 0.675D+00 Coeff: -0.501D-04 0.160D-02 0.475D-03-0.172D-01-0.213D-01 0.161D-01 Coeff: 0.345D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=3.91D-07 DE=-1.20D-10 OVMax= 7.44D-07 Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1403.72476080 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 KE= 1.398787904263D+03 PE=-6.850675746326D+03 EE= 2.273300181774D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 20:51:11 2018, MaxMem= 3087007744 cpu: 9516.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:51:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48080644D+02 Leave Link 801 at Fri Mar 2 20:51:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:51:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:51:11 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:51:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:51:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40893 LenP2D= 88115. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 20:51:32 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:51:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:55:22 2018, MaxMem= 3087007744 cpu: 2752.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50857534D+00-3.43011704D-01 4.01600004D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000274377 -0.000238049 0.000188371 2 6 -0.000049432 -0.000021760 0.000060702 3 6 -0.000001770 0.000014305 0.000021346 4 6 -0.000022907 -0.000031770 0.000101026 5 6 0.000047187 0.000044834 0.000033306 6 6 0.000038380 -0.000004903 0.000110374 7 6 0.000070132 0.000033789 0.000073383 8 8 0.001372527 0.000290946 0.000310932 9 14 -0.000081709 0.000059105 -0.000181901 10 1 -0.001415395 -0.000267508 -0.000480679 11 6 0.000061731 -0.000054366 0.000092685 12 6 -0.000194439 0.000090224 -0.000007490 13 6 0.000044658 -0.000010536 -0.000066960 14 6 0.000061435 -0.000022078 -0.000062024 15 6 0.000088399 -0.000028043 -0.000047297 16 6 0.000131040 -0.000050414 -0.000047482 17 6 0.000153345 -0.000057092 -0.000041224 18 6 0.000172711 -0.000077821 -0.000041029 19 1 0.000001079 0.000000954 -0.000001122 20 1 0.000002019 -0.000000443 -0.000002328 21 1 0.000002877 -0.000003411 0.000001774 22 1 0.000003658 -0.000002828 -0.000001270 23 1 0.000005427 -0.000003470 -0.000002366 24 1 -0.000008041 -0.000005505 0.000005480 25 1 -0.000011710 0.000000552 -0.000004505 26 6 0.000013506 0.000037752 0.000048209 27 6 -0.000069650 0.000149433 -0.000011984 28 1 0.000003874 0.000001413 0.000005134 29 1 0.000001585 0.000000191 0.000000288 30 1 -0.000005141 -0.000003063 0.000001983 31 1 0.000002043 0.000008826 0.000001875 32 1 0.000001092 -0.000004245 0.000007313 33 1 -0.000002408 0.000012133 -0.000007462 34 1 0.000006772 0.000000201 0.000004412 35 1 -0.000000080 -0.000010085 0.000003525 36 1 0.000006010 0.000001853 0.000002364 37 1 0.000000138 0.000000244 0.000003850 38 1 -0.000008559 0.000006700 -0.000000558 39 8 -0.000147965 0.000126499 -0.000063433 40 1 0.000002447 -0.000001286 -0.000001651 41 1 -0.000000487 0.000018723 -0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415395 RMS 0.000199205 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:55:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 300 Point Number: 185 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.755449 -0.298172 -1.129731 2 6 1.833090 -0.421597 0.696749 3 6 2.999848 -0.724952 1.400633 4 6 0.653476 -0.220945 1.411707 5 6 2.985819 -0.830489 2.782512 6 6 0.635396 -0.336966 2.796475 7 6 1.800586 -0.639743 3.483291 8 8 -1.397513 -0.243830 -2.217585 9 14 -2.657241 0.704519 -1.789526 10 1 -0.487890 -0.009157 -1.964254 11 6 2.074578 -2.056829 -1.675102 12 6 3.466400 0.253430 -1.628676 13 6 -2.731437 1.064314 0.033202 14 6 -3.186488 0.106722 0.945038 15 6 -2.279900 2.288351 0.529448 16 6 -3.188377 0.365391 2.307916 17 6 -2.275027 2.552010 1.893530 18 6 -2.730802 1.589446 2.782840 19 1 -3.549613 -0.848468 0.582467 20 1 -1.929279 3.051595 -0.157830 21 1 -3.548037 -0.384312 3.001699 22 1 -1.920288 3.506547 2.261149 23 1 -2.732794 1.792712 3.846643 24 1 3.352242 0.918870 -2.486008 25 1 3.935840 0.832194 -0.833127 26 6 3.250520 -1.969039 -2.649594 27 6 4.254467 -0.998040 -2.032112 28 1 1.789852 -0.724269 4.562553 29 1 3.930624 -0.880679 0.868203 30 1 -0.262796 0.031246 0.887668 31 1 3.688197 -2.950783 -2.836742 32 1 2.906578 -1.575215 -3.610382 33 1 4.704536 -1.463200 -1.151558 34 1 2.337691 -2.661849 -0.805574 35 1 1.180468 -2.484608 -2.126947 36 1 3.899702 -1.062727 3.314803 37 1 -0.292450 -0.181469 3.331917 38 1 5.065816 -0.754333 -2.719751 39 8 -4.006679 -0.136824 -2.184284 40 1 -3.936152 -0.752267 -2.917717 41 1 -2.591457 1.997159 -2.505142 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11461 NET REACTION COORDINATE UP TO THIS POINT = 21.48745 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. Point Number186 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:55:22 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.752715 -0.300043 -1.128450 2 6 0 1.831675 -0.422383 0.698191 3 6 0 2.999295 -0.724811 1.401116 4 6 0 0.652650 -0.222060 1.414255 5 6 0 2.986782 -0.829623 2.783077 6 6 0 0.636137 -0.337369 2.799148 7 6 0 1.802171 -0.639117 3.484974 8 8 0 -1.398653 -0.244630 -2.218165 9 14 0 -2.657885 0.705230 -1.791278 10 1 0 -0.491879 -0.005034 -1.975222 11 6 0 2.076298 -2.058495 -1.672250 12 6 0 3.461758 0.255465 -1.628730 13 6 0 -2.730902 1.064508 0.031482 14 6 0 -3.185354 0.106532 0.943198 15 6 0 -2.277829 2.287851 0.528038 16 6 0 -3.185223 0.364158 2.306284 17 6 0 -2.271039 2.550513 1.892314 18 6 0 -2.726255 1.587578 2.781512 19 1 0 -3.549149 -0.848295 0.580339 20 1 0 -1.927049 3.051124 -0.159122 21 1 0 -3.543610 -0.386235 3.000004 22 1 0 -1.914255 3.504196 2.260206 23 1 0 -2.725572 1.789611 3.845583 24 1 0 3.344357 0.920292 -2.486192 25 1 0 3.930132 0.836119 -0.833912 26 6 0 3.250838 -1.968256 -2.648166 27 6 0 4.252870 -0.993895 -2.032696 28 1 0 1.792818 -0.722715 4.564363 29 1 0 3.929627 -0.880225 0.867808 30 1 0 -0.264407 0.029032 0.891053 31 1 0 3.691334 -2.948843 -2.834830 32 1 0 2.904644 -1.576306 -3.608921 33 1 0 4.705946 -1.456945 -1.152566 34 1 0 2.342892 -2.661449 -0.802158 35 1 0 1.182955 -2.490248 -2.122078 36 1 0 3.901485 -1.060680 3.314547 37 1 0 -0.291119 -0.182127 3.335722 38 1 0 5.062211 -0.747743 -2.721913 39 8 0 -4.008516 -0.134386 -2.185540 40 1 0 -3.940821 -0.747093 -2.921588 41 1 0 -2.590208 1.997905 -2.506978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832435 0.000000 3 C 2.851857 1.396031 0.000000 4 C 2.771565 1.393907 2.399931 0.000000 5 C 4.135628 2.418030 1.385987 2.773261 0.000000 6 C 4.083401 2.418793 2.772926 1.389783 2.401687 7 C 4.626132 2.795354 2.404769 2.404831 1.390055 8 O 3.334916 4.355656 5.715917 4.171670 6.677326 9 Si 4.572014 5.255960 6.651322 4.700527 7.425817 10 H 2.417075 3.566541 4.909789 3.584076 5.951675 11 C 1.868844 2.890622 3.475085 3.863390 4.710525 12 C 1.865395 2.920823 3.217884 4.168797 4.568047 13 C 4.828070 4.844837 6.157330 3.875015 6.622002 14 C 5.370433 5.050778 6.257052 3.880741 6.508211 15 C 5.068179 4.925682 6.138928 3.958882 6.520734 16 C 6.051594 5.326714 6.344561 3.983547 6.304450 17 C 5.782843 5.205410 6.224583 4.057544 6.313751 18 C 6.237955 5.399527 6.327287 4.069543 6.203358 19 H 5.597348 5.398941 6.600837 4.329285 6.897159 20 H 5.070560 5.189243 6.400070 4.454672 6.918271 21 H 6.715848 5.847507 6.743936 4.488892 6.549020 22 H 6.277093 5.647114 6.539534 4.603218 6.563196 23 H 7.011613 5.963849 6.713557 4.622831 6.373405 24 H 2.421985 3.772437 4.235162 4.874807 5.563746 25 H 2.473613 2.886986 2.880679 4.112892 4.092336 26 C 2.708661 3.949918 4.243361 5.128649 5.555593 27 C 2.747703 3.694124 3.665368 5.043687 4.982131 28 H 5.708623 3.878014 3.385516 3.387302 2.147081 29 H 3.010083 2.154018 1.083554 3.386792 2.135363 30 H 2.873232 2.152796 3.388243 1.085257 3.858403 31 H 3.699475 4.724782 4.834095 5.892679 6.045525 32 H 3.018034 4.586286 5.082762 5.669017 6.435987 33 H 3.171842 3.571702 3.157526 4.954061 4.340316 34 H 2.455812 2.743321 3.005969 3.704055 4.077265 35 H 2.471623 3.556799 4.339211 4.234566 5.483795 36 H 4.993596 3.396595 2.141956 3.856075 1.082834 37 H 4.911211 3.394193 3.855390 2.141105 3.386635 38 H 3.700315 4.715860 4.610370 6.068645 5.883793 39 O 5.859749 6.519714 7.894435 5.890049 8.608409 40 H 5.985946 6.821286 8.176275 6.338389 8.974502 41 H 5.103125 5.973604 7.343631 5.551616 8.190385 6 7 8 9 10 6 C 0.000000 7 C 1.386018 0.000000 8 O 5.415016 6.551846 0.000000 9 Si 5.745398 7.038338 1.634055 0.000000 10 H 4.917059 5.956380 0.968848 2.286897 0.000000 11 C 5.002973 5.356001 3.957703 5.483142 3.302124 12 C 5.285989 5.450181 4.921496 6.138302 3.977331 13 C 4.578448 5.947915 2.923977 1.859265 3.191239 14 C 4.271463 5.647303 3.648265 2.848512 3.972963 15 C 4.532209 5.827265 3.837713 2.833435 3.835786 16 C 3.916357 5.222066 4.902357 4.145411 5.071657 17 C 4.196890 5.413072 5.046773 4.138063 4.965286 18 C 3.874456 5.095064 5.487831 4.657641 5.491391 19 H 4.764534 6.092396 3.580597 2.971929 4.072946 20 H 5.177178 6.387833 3.921843 2.949791 3.833801 21 H 4.184855 5.373688 5.643596 4.993214 5.849038 22 H 4.642476 5.699029 5.863049 4.980131 5.681258 23 H 4.113413 5.150653 6.532067 5.740615 6.487828 24 H 6.070501 6.361205 4.891321 6.046162 3.979199 25 H 5.042480 5.035605 5.610715 6.658502 4.643738 26 C 6.258568 6.440547 4.977304 6.541774 4.279606 27 C 6.071120 6.047849 5.703991 7.120664 4.847039 28 H 2.145317 1.082661 7.511107 7.889357 6.964271 29 H 3.856403 3.381384 6.190135 7.278717 5.329023 30 H 2.141508 3.383134 3.320939 3.657988 2.875488 31 H 6.920674 6.988826 5.796638 7.399584 5.186926 32 H 6.909735 7.239967 4.714438 6.281001 4.083410 33 H 5.782114 5.532407 6.314376 7.701232 5.459138 34 H 4.613433 4.770923 4.673890 6.109065 4.058146 35 H 5.399292 5.937099 3.422971 5.007251 3.000487 36 H 3.383978 2.147994 7.705082 8.497836 6.956844 37 H 1.082504 2.147785 5.663586 5.716215 5.317687 38 H 7.088064 7.011783 6.499973 7.910569 5.653059 39 O 6.816239 8.134714 2.612394 1.638476 3.525295 40 H 7.337795 8.604514 2.685124 2.243383 3.652597 41 H 6.634589 7.883550 2.555813 1.479126 2.949155 11 12 13 14 15 11 C 0.000000 12 C 2.697370 0.000000 13 C 5.980387 6.462189 0.000000 14 C 6.262021 7.128892 1.398381 0.000000 15 C 6.533791 6.459497 1.395855 2.398773 0.000000 16 C 7.027204 7.725187 2.423143 1.387219 2.772385 17 C 7.269691 7.108443 2.425362 2.776660 1.389348 18 C 7.496290 7.714679 2.799337 2.404926 2.402003 19 H 6.179353 7.433108 2.151648 1.084301 3.384436 20 H 6.665175 6.246175 2.151546 3.386601 1.085275 21 H 7.497318 8.420934 3.402539 2.145138 3.855328 22 H 7.895078 7.387800 3.403850 3.859316 2.147577 23 H 8.265130 8.402664 3.882418 3.386443 3.384498 24 H 3.338210 1.091339 6.577861 7.420246 6.524169 25 H 3.538121 1.090077 6.720896 7.370249 6.519296 26 C 1.529738 2.455335 7.222146 7.656841 7.666086 27 C 2.449645 1.532954 7.567756 8.086660 7.744498 28 H 6.384357 6.488188 6.648700 6.211496 6.474998 29 H 3.357832 2.782336 6.988853 7.183476 6.977439 30 H 4.050579 4.503874 2.809745 2.922441 3.047608 31 H 2.180058 3.431468 8.097398 8.420075 8.623384 32 H 2.160870 2.754436 7.210119 7.787286 7.674905 33 H 2.747177 2.169582 7.941436 8.313201 8.100682 34 H 1.091644 3.231636 6.349890 6.424134 6.900439 35 H 1.089412 3.602121 5.708974 5.934754 6.467640 36 H 5.403248 5.134353 7.699577 7.563661 7.560503 37 H 5.848522 6.238698 4.292394 3.766178 4.234490 38 H 3.425717 2.182413 8.461563 9.065603 8.582145 39 O 6.402392 7.501135 2.825744 3.244170 4.028153 40 H 6.283816 7.581213 3.669663 4.029389 4.886343 41 H 6.239185 6.358751 2.708284 3.979347 3.064795 16 17 18 19 20 16 C 0.000000 17 C 2.405671 0.000000 18 C 1.390413 1.387495 0.000000 19 H 2.140414 3.860925 3.384641 0.000000 20 H 3.857592 2.139470 3.380537 4.287596 0.000000 21 H 1.082948 3.386872 2.147497 2.463394 4.940524 22 H 3.387819 1.082658 2.145817 4.943582 2.461420 23 H 2.147705 2.144956 1.083081 4.277692 4.273959 24 H 8.118654 7.304903 8.065130 7.749319 6.143568 25 H 7.791782 6.987559 7.612061 7.795961 6.298267 26 C 8.450421 8.457326 8.823322 7.610347 7.628894 27 C 8.717585 8.398209 8.862776 8.229257 7.619965 28 H 5.573250 5.862491 5.379408 6.665196 7.098633 29 H 7.364699 7.160156 7.352080 7.484367 7.128166 30 H 3.262876 3.374458 3.473269 3.414056 3.605591 31 H 9.202938 9.388221 9.659600 8.276490 8.644377 32 H 8.708705 8.607085 9.085969 7.728606 7.527249 33 H 8.806283 8.602868 8.943361 8.456951 8.081228 34 H 7.026861 7.464120 7.522844 6.317831 7.160963 35 H 6.843903 7.311271 7.480360 5.691386 6.650723 36 H 7.298506 7.291331 7.157117 7.939329 7.933796 37 H 3.119938 3.670263 3.060864 4.318644 5.034294 38 H 9.723131 9.270714 9.818433 9.223368 8.357574 39 O 4.593783 5.182316 5.411188 2.893228 4.311188 40 H 5.397819 6.069269 6.281020 3.525215 5.110083 41 H 5.117681 4.445336 5.306129 4.307197 2.657343 21 22 23 24 25 21 H 0.000000 22 H 4.282236 0.000000 23 H 2.473559 2.472136 0.000000 24 H 8.902216 7.540415 8.814258 0.000000 25 H 8.488220 7.130853 8.191778 1.755063 0.000000 26 C 8.976031 8.984321 9.592071 2.894597 3.408441 27 C 9.299592 8.757583 9.539431 2.166834 2.211378 28 H 5.571167 6.076044 5.219606 7.403855 6.011609 29 H 7.787140 7.437263 7.764461 3.851457 2.416958 30 H 3.920879 4.083301 4.229211 5.022281 4.606631 31 H 9.641403 9.951067 10.404689 3.900276 4.287964 32 H 9.309895 9.136736 9.929672 2.772521 3.817341 33 H 9.297604 8.949134 9.526232 3.046924 2.441633 34 H 7.367764 8.094230 8.191628 4.082619 3.841005 35 H 7.280316 8.045525 8.319060 4.054137 4.502340 36 H 7.482195 7.468102 7.233536 6.154935 4.561620 37 H 3.276136 4.168967 3.174000 6.951741 6.020103 38 H 10.340753 9.569304 10.498559 2.406020 2.711968 39 O 5.212430 6.114725 6.459269 7.434210 8.111160 40 H 5.945859 7.002243 7.328458 7.486225 8.295592 41 H 6.076178 5.044984 6.357416 6.031645 6.831085 26 27 28 29 30 26 C 0.000000 27 C 1.527171 0.000000 28 H 7.463093 7.046032 0.000000 29 H 3.742544 2.920672 4.272620 0.000000 30 H 5.373283 5.477269 4.276740 4.291527 0.000000 31 H 1.091069 2.186450 7.956636 4.247998 6.196598 32 H 1.093858 2.154391 8.292608 4.645021 5.733215 33 H 2.148394 1.092850 6.458226 2.239908 5.575744 34 H 2.170859 2.818329 5.732435 2.911918 4.111406 35 H 2.196676 3.416349 6.942952 4.367584 4.185759 36 H 6.066381 5.359192 2.474415 2.453546 4.941199 37 H 7.179320 7.080022 2.478828 4.938890 2.453918 38 H 2.185443 1.091166 7.986198 3.766483 6.483036 39 O 7.501688 8.307384 8.919798 8.537758 4.848760 40 H 7.299724 8.245461 9.429457 8.736200 5.353001 41 H 7.061741 7.483551 8.753088 7.885496 4.564255 31 32 33 34 35 31 H 0.000000 32 H 1.761237 0.000000 33 H 2.466822 3.048379 0.000000 34 H 2.456145 3.061213 2.675377 0.000000 35 H 2.647695 2.451572 3.797254 1.765490 0.000000 36 H 6.436160 7.013842 4.556236 4.683901 6.244274 37 H 7.847953 7.770760 6.836706 5.496099 6.106382 38 H 2.595553 2.475560 1.758619 3.839587 4.294736 39 O 8.223773 7.203953 8.874573 6.974251 5.701358 40 H 7.943867 6.929677 8.854373 6.902304 5.470913 41 H 8.002223 6.647004 8.185615 6.996533 5.876089 36 37 38 39 40 36 H 0.000000 37 H 4.283716 0.000000 38 H 6.155003 8.103888 0.000000 39 O 9.678692 6.656250 9.107250 0.000000 40 H 10.024444 7.265910 9.005246 0.960083 0.000000 41 H 9.240517 6.646465 8.132915 2.581005 3.087244 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3570630 0.1965464 0.1405840 Leave Link 202 at Fri Mar 2 20:55:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.0066759352 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027607349 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.0039152004 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.71% GePol: Cavity surface area = 394.224 Ang**2 GePol: Cavity volume = 495.369 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147522228 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1774.9891629775 Hartrees. Leave Link 301 at Fri Mar 2 20:55:23 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40888 LenP2D= 88117. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 20:55:26 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:55:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000070 0.000108 -0.000052 Rot= 1.000000 0.000002 -0.000008 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18730421126 Leave Link 401 at Fri Mar 2 20:55:33 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 1823 127. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 383. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-14 for 1229 1165. E= -1403.72472986133 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72472986133 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 3.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.95D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 E= -1403.72477165917 Delta-E= -0.000041797839 Rises=F Damp=F DIIS: error= 8.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72477165917 IErMin= 2 ErrMin= 8.01D-05 ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01 0.975D+00 Coeff: 0.247D-01 0.975D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=3.65D-04 DE=-4.18D-05 OVMax= 5.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.96D-06 CP: 1.00D+00 1.06D+00 E= -1403.72477266764 Delta-E= -0.000001008470 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72477266764 IErMin= 2 ErrMin= 8.01D-05 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.10D-06 IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 Coeff-Com: -0.635D-01 0.545D+00 0.519D+00 Coeff-En: 0.000D+00 0.370D+00 0.630D+00 Coeff: -0.317D-01 0.457D+00 0.575D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.55D-04 DE=-1.01D-06 OVMax= 3.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.09D+00 4.50D-01 E= -1403.72477490294 Delta-E= -0.000002235299 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72477490294 IErMin= 4 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01-0.144D-01 0.201D+00 0.825D+00 Coeff: -0.123D-01-0.144D-01 0.201D+00 0.825D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=4.74D-05 DE=-2.24D-06 OVMax= 8.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.10D+00 5.89D-01 9.82D-01 E= -1403.72477508080 Delta-E= -0.000000177861 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72477508080 IErMin= 5 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03-0.463D-01 0.390D-01 0.320D+00 0.687D+00 Coeff: -0.147D-03-0.463D-01 0.390D-01 0.320D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=7.66D-06 DE=-1.78D-07 OVMax= 2.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.10D+00 5.95D-01 1.02D+00 9.24D-01 E= -1403.72477508785 Delta-E= -0.000000007047 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72477508785 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.210D-01-0.795D-02 0.463D-01 0.359D+00 0.622D+00 Coeff: 0.154D-02-0.210D-01-0.795D-02 0.463D-01 0.359D+00 0.622D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=3.35D-06 DE=-7.05D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.10D+00 5.97D-01 1.03D+00 9.71D-01 CP: 8.27D-01 E= -1403.72477508972 Delta-E= -0.000000001869 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72477508972 IErMin= 7 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.290D-02-0.557D-02-0.108D-01 0.571D-01 0.187D+00 Coeff-Com: 0.774D+00 Coeff: 0.468D-03-0.290D-02-0.557D-02-0.108D-01 0.571D-01 0.187D+00 Coeff: 0.774D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.62D-06 DE=-1.87D-09 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.10D+00 5.97D-01 1.04D+00 9.96D-01 CP: 9.00D-01 9.69D-01 E= -1403.72477508982 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72477508982 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.175D-02-0.148D-02-0.119D-01-0.249D-01-0.277D-02 Coeff-Com: 0.345D+00 0.694D+00 Coeff: -0.145D-04 0.175D-02-0.148D-02-0.119D-01-0.249D-01-0.277D-02 Coeff: 0.345D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=5.27D-07 DE=-1.02D-10 OVMax= 9.49D-07 Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1403.72477509 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0035 KE= 1.398793409925D+03 PE=-6.850935674130D+03 EE= 2.273428326138D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 21:08:53 2018, MaxMem= 3087007744 cpu: 9535.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:08:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48483295D+02 Leave Link 801 at Fri Mar 2 21:08:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:08:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:08:54 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:08:54 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:08:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40888 LenP2D= 88117. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 21:09:14 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:09:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:13:04 2018, MaxMem= 3087007744 cpu: 2756.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.49767543D+00-3.36763221D-01 3.91322605D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000378458 -0.000240957 0.000174268 2 6 -0.000056317 -0.000023729 0.000064920 3 6 -0.000013714 0.000031863 0.000022459 4 6 -0.000029311 -0.000047388 0.000120413 5 6 0.000075320 0.000068735 0.000020688 6 6 0.000040094 -0.000008047 0.000131183 7 6 0.000104707 0.000051703 0.000085256 8 8 -0.002239991 -0.000439750 -0.000791306 9 14 -0.000090602 0.000061595 -0.000160922 10 1 0.002075055 0.000424965 0.000637920 11 6 0.000080057 -0.000120018 0.000186275 12 6 -0.000198961 0.000146276 -0.000025110 13 6 0.000007693 0.000020969 -0.000046222 14 6 0.000046833 -0.000016909 -0.000059678 15 6 0.000081640 -0.000035603 -0.000051465 16 6 0.000156570 -0.000075962 -0.000057559 17 6 0.000200104 -0.000071185 -0.000047040 18 6 0.000232297 -0.000096920 -0.000022224 19 1 -0.000007508 0.000000449 0.000011988 20 1 -0.000008966 0.000009909 0.000001105 21 1 -0.000019957 0.000018742 -0.000001262 22 1 -0.000031998 0.000000881 -0.000001216 23 1 -0.000035183 0.000008319 -0.000026030 24 1 0.000051696 -0.000034658 0.000027629 25 1 0.000029675 -0.000027957 -0.000012629 26 6 0.000039230 0.000043774 0.000057611 27 6 -0.000045565 0.000238272 -0.000052424 28 1 -0.000018986 -0.000009073 -0.000024073 29 1 0.000002706 -0.000002598 -0.000002609 30 1 0.000010546 0.000011985 -0.000023999 31 1 -0.000020608 0.000004990 -0.000009132 32 1 0.000019979 -0.000005135 0.000005624 33 1 -0.000014909 -0.000009785 -0.000033648 34 1 -0.000034273 0.000045221 -0.000060526 35 1 0.000054048 0.000056402 0.000012490 36 1 -0.000020013 -0.000011680 -0.000007027 37 1 -0.000004662 0.000000082 -0.000027663 38 1 -0.000011684 -0.000048130 0.000026274 39 8 -0.000049845 0.000080343 -0.000085716 40 1 0.000002244 0.000037283 0.000035147 41 1 0.000021015 -0.000037275 0.000008227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239991 RMS 0.000305516 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:13:04 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 300 Point Number: 186 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.752715 -0.300043 -1.128450 2 6 1.831675 -0.422383 0.698191 3 6 2.999295 -0.724811 1.401116 4 6 0.652650 -0.222060 1.414255 5 6 2.986782 -0.829623 2.783077 6 6 0.636137 -0.337369 2.799148 7 6 1.802171 -0.639117 3.484974 8 8 -1.398653 -0.244630 -2.218165 9 14 -2.657885 0.705230 -1.791278 10 1 -0.491879 -0.005034 -1.975222 11 6 2.076298 -2.058495 -1.672250 12 6 3.461758 0.255465 -1.628730 13 6 -2.730902 1.064508 0.031482 14 6 -3.185354 0.106532 0.943198 15 6 -2.277829 2.287851 0.528038 16 6 -3.185223 0.364158 2.306284 17 6 -2.271039 2.550513 1.892314 18 6 -2.726255 1.587578 2.781512 19 1 -3.549149 -0.848295 0.580339 20 1 -1.927049 3.051124 -0.159122 21 1 -3.543610 -0.386235 3.000004 22 1 -1.914255 3.504196 2.260206 23 1 -2.725572 1.789611 3.845583 24 1 3.344357 0.920292 -2.486192 25 1 3.930132 0.836119 -0.833912 26 6 3.250838 -1.968256 -2.648166 27 6 4.252870 -0.993895 -2.032696 28 1 1.792818 -0.722715 4.564363 29 1 3.929627 -0.880225 0.867808 30 1 -0.264407 0.029032 0.891053 31 1 3.691334 -2.948843 -2.834830 32 1 2.904644 -1.576306 -3.608921 33 1 4.705946 -1.456945 -1.152566 34 1 2.342892 -2.661449 -0.802158 35 1 1.182955 -2.490248 -2.122078 36 1 3.901485 -1.060680 3.314547 37 1 -0.291119 -0.182127 3.335722 38 1 5.062211 -0.747743 -2.721913 39 8 -4.008516 -0.134386 -2.185540 40 1 -3.940821 -0.747093 -2.921588 41 1 -2.590208 1.997905 -2.506978 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11140 NET REACTION COORDINATE UP TO THIS POINT = 21.59885 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. Point Number187 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:13:07 2018, MaxMem= 3087007744 cpu: 25.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.750201 -0.302241 -1.126809 2 6 0 1.830631 -0.422884 0.699768 3 6 0 2.999051 -0.724352 1.401761 4 6 0 0.652111 -0.222812 1.416674 5 6 0 2.987827 -0.828478 2.783753 6 6 0 0.636883 -0.337473 2.801637 7 6 0 1.803700 -0.638240 3.486563 8 8 0 -1.400916 -0.243889 -2.223220 9 14 0 -2.658578 0.705930 -1.792830 10 1 0 -0.490823 -0.011762 -1.970203 11 6 0 2.078013 -2.060153 -1.669371 12 6 0 3.457643 0.257411 -1.628817 13 6 0 -2.730099 1.064249 0.030260 14 6 0 -3.184279 0.106115 0.941949 15 6 0 -2.275822 2.287100 0.526953 16 6 0 -3.182318 0.362962 2.305183 17 6 0 -2.267256 2.548988 1.891368 18 6 0 -2.721916 1.585785 2.780565 19 1 0 -3.549289 -0.848201 0.578947 20 1 0 -1.925452 3.050578 -0.160219 21 1 0 -3.540672 -0.387434 2.998846 22 1 0 -1.909696 3.502314 2.259350 23 1 0 -2.720067 1.787291 3.844651 24 1 0 3.338300 0.921805 -2.486170 25 1 0 3.925495 0.838899 -0.834395 26 6 0 3.251153 -1.967662 -2.646750 27 6 0 4.251352 -0.990186 -2.033271 28 1 0 1.795127 -0.721639 4.565916 29 1 0 3.928886 -0.879806 0.867583 30 1 0 -0.265476 0.027537 0.894027 31 1 0 3.693923 -2.947269 -2.833028 32 1 0 2.902895 -1.577510 -3.607482 33 1 0 4.706915 -1.451589 -1.153626 34 1 0 2.347134 -2.661437 -0.799060 35 1 0 1.185437 -2.494610 -2.117790 36 1 0 3.902972 -1.059177 3.314498 37 1 0 -0.290082 -0.182693 3.338800 38 1 0 5.059059 -0.742524 -2.723743 39 8 0 -4.010268 -0.132401 -2.186300 40 1 0 -3.945942 -0.739787 -2.927076 41 1 0 -2.590555 1.998910 -2.507822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832322 0.000000 3 C 2.851573 1.396025 0.000000 4 C 2.771537 1.393877 2.399978 0.000000 5 C 4.135352 2.417975 1.385955 2.773321 0.000000 6 C 4.083308 2.418715 2.772935 1.389785 2.401738 7 C 4.625901 2.795234 2.404720 2.404824 1.390068 8 O 3.336924 4.361054 5.721105 4.179018 6.683756 9 Si 4.571359 5.257400 6.652810 4.703630 7.428419 10 H 2.412029 3.561870 4.904809 3.580751 5.947112 11 C 1.868713 2.890444 3.473403 3.864285 4.709044 12 C 1.865631 2.921006 3.218473 4.168530 4.568441 13 C 4.824852 4.843559 6.156564 3.875308 6.622599 14 C 5.366154 5.048545 6.255771 3.879619 6.508502 15 C 5.064433 4.923092 6.136646 3.957784 6.519661 16 C 6.045727 5.322083 6.340958 3.979375 6.302321 17 C 5.777444 5.200443 6.220005 4.053505 6.310271 18 C 6.231536 5.393528 6.321969 4.063899 6.199180 19 H 5.593950 5.398058 6.600994 4.329510 6.898945 20 H 5.068147 5.187742 6.398485 4.454829 6.917684 21 H 6.709815 5.842765 6.740339 4.484394 6.546914 22 H 6.271806 5.641765 6.534215 4.598860 6.558695 23 H 7.004631 5.956846 6.707040 4.615969 6.367716 24 H 2.422438 3.772460 4.235673 4.874213 5.564028 25 H 2.473784 2.886903 2.881396 4.112127 4.092720 26 C 2.708635 3.950115 4.242619 5.129419 5.554948 27 C 2.747853 3.694757 3.665838 5.044356 4.982607 28 H 5.708330 3.877837 3.385457 3.387188 2.147103 29 H 3.009626 2.153977 1.083561 3.386798 2.135400 30 H 2.873237 2.152738 3.388255 1.085265 3.858472 31 H 3.699379 4.724936 4.832974 5.893662 6.044508 32 H 3.018071 4.586427 5.082286 5.669513 6.435537 33 H 3.172361 3.572998 3.158429 4.955580 4.341254 34 H 2.455515 2.743060 3.003482 3.705331 4.075141 35 H 2.471333 3.556256 4.337078 4.235320 5.481763 36 H 4.993254 3.396511 2.141902 3.856079 1.082776 37 H 4.911081 3.394054 3.855375 2.141006 3.386710 38 H 3.700349 4.716497 4.611262 6.069131 5.884717 39 O 5.859554 6.521492 7.896527 5.892993 8.611578 40 H 5.989863 6.828119 8.183642 6.346457 8.983239 41 H 5.103397 5.974998 7.344705 5.554512 8.192267 6 7 8 9 10 6 C 0.000000 7 C 1.386018 0.000000 8 O 5.423152 6.559474 0.000000 9 Si 5.749598 7.042067 1.633740 0.000000 10 H 4.914089 5.952614 0.972712 2.290350 0.000000 11 C 5.003439 5.355440 3.963396 5.486506 3.299292 12 C 5.285782 5.450213 4.920387 6.134837 3.972328 13 C 4.580603 5.949776 2.925086 1.859346 3.189673 14 C 4.272761 5.648811 3.649819 2.848711 3.968530 15 C 4.532817 5.827470 3.838597 2.833372 3.834942 16 C 3.914508 5.220962 4.903886 4.145556 5.065914 17 C 4.194552 5.410707 5.047826 4.138032 4.962347 18 C 3.870516 5.091750 5.489136 4.657692 5.486322 19 H 4.767099 6.095311 3.582295 2.972207 4.068416 20 H 5.178517 6.388503 3.922324 2.949621 3.835640 21 H 4.182505 5.372438 5.645276 4.993365 5.842444 22 H 4.639300 5.695572 5.863986 4.980035 5.679001 23 H 4.107507 5.145474 6.533370 5.740585 6.482180 24 H 6.069953 6.360996 4.887551 6.040684 3.974916 25 H 5.041780 5.035338 5.609984 6.654795 4.638702 26 C 6.259141 6.440498 4.979209 6.542339 4.276172 27 C 6.071801 6.048424 5.704487 7.119112 4.842470 28 H 2.145179 1.082604 7.518997 7.893484 6.960629 29 H 3.856420 3.381394 6.193888 7.279219 5.323567 30 H 2.141603 3.383193 3.328683 3.661469 2.873350 31 H 6.921414 6.988690 5.799785 7.401495 5.183991 32 H 6.910087 7.239885 4.713546 6.279892 4.080389 33 H 5.783643 5.533674 6.317291 7.701555 5.454942 34 H 4.614194 4.770242 4.681949 6.114237 4.055411 35 H 5.399529 5.936087 3.430172 5.012535 2.999360 36 H 3.383965 2.147961 7.711177 8.500256 6.952021 37 H 1.082481 2.147855 5.672193 5.721281 5.315547 38 H 7.088690 7.012569 6.498495 7.907372 5.648277 39 O 6.820380 8.138763 2.611994 1.638501 3.528136 40 H 7.347265 8.614143 2.686724 2.243640 3.658343 41 H 6.638178 7.886488 2.554680 1.479067 2.956469 11 12 13 14 15 11 C 0.000000 12 C 2.697430 0.000000 13 C 5.980684 6.456909 0.000000 14 C 6.261264 7.123682 1.398384 0.000000 15 C 6.532866 6.452876 1.395864 2.398794 0.000000 16 C 7.024219 7.718587 2.423134 1.387220 2.772390 17 C 7.266664 7.100527 2.425364 2.776681 1.389347 18 C 7.492270 7.706761 2.799329 2.404935 2.402001 19 H 6.179829 7.429246 2.151650 1.084307 3.384455 20 H 6.665196 6.239893 2.151567 3.386633 1.085294 21 H 7.493988 8.414719 3.402486 2.145095 3.855286 22 H 7.891623 7.379401 3.403830 3.859310 2.147555 23 H 8.260075 8.394253 3.882327 3.386374 3.384418 24 H 3.338796 1.091199 6.571010 7.413594 6.516234 25 H 3.537637 1.090009 6.715307 7.364866 6.512057 26 C 1.529733 2.455560 7.220405 7.654678 7.663084 27 C 2.449624 1.532989 7.564359 8.083466 7.739468 28 H 6.383608 6.488236 6.651259 6.213920 6.475983 29 H 3.354860 2.783405 6.987313 7.181552 6.974506 30 H 4.052333 4.503243 2.809845 2.920253 3.046614 31 H 2.179962 3.431607 8.096836 8.419219 8.621250 32 H 2.160937 2.754958 7.207127 7.783675 7.671237 33 H 2.747266 2.169601 7.939787 8.311968 8.096961 34 H 1.091517 3.231315 6.351914 6.425495 6.900584 35 H 1.089277 3.602171 5.710606 5.934659 6.468364 36 H 5.401054 5.134987 7.700181 7.564127 7.559463 37 H 5.849317 6.238297 4.295927 3.768910 4.236688 38 H 3.425563 2.182491 8.456947 9.061462 8.575904 39 O 6.407075 7.498829 2.825587 3.244239 4.027906 40 H 6.293904 7.582411 3.671330 4.032993 4.886887 41 H 6.242958 6.355011 2.708307 3.979460 3.064632 16 17 18 19 20 16 C 0.000000 17 C 2.405679 0.000000 18 C 1.390415 1.387497 0.000000 19 H 2.140438 3.860952 3.384665 0.000000 20 H 3.857616 2.139493 3.380560 4.287621 0.000000 21 H 1.082903 3.386838 2.147463 2.463390 4.940501 22 H 3.387802 1.082631 2.145798 4.943582 2.461428 23 H 2.147639 2.144886 1.082999 4.277646 4.273908 24 H 8.110969 7.296082 8.056400 7.743820 6.135862 25 H 7.784887 6.978850 7.603541 7.792062 6.291233 26 C 8.446479 8.452661 8.818179 7.609489 7.626455 27 C 8.712786 8.391710 8.856360 8.227627 7.615051 28 H 5.573351 5.861157 5.377300 6.668937 7.099907 29 H 7.360733 7.155203 7.346550 7.483810 7.125838 30 H 3.257581 3.370389 3.467168 3.413154 3.606346 31 H 9.200083 9.384263 9.655257 8.277184 8.642652 32 H 8.703726 8.602080 9.080312 7.725850 7.524344 33 H 8.803179 8.597422 8.938178 8.457588 8.077417 34 H 7.025536 7.461871 7.519832 6.320960 7.161719 35 H 6.841468 7.309740 7.477359 5.692159 6.652730 36 H 7.296749 7.288064 7.153324 7.941281 7.933113 37 H 3.119477 3.669653 3.058260 4.322282 5.037024 38 H 9.717638 9.263271 9.811320 9.220769 8.351208 39 O 4.593941 5.182211 5.411262 2.893347 4.310779 40 H 5.401454 6.070538 6.283605 3.530054 5.109280 41 H 5.117766 4.445220 5.306126 4.307361 2.656992 21 22 23 24 25 21 H 0.000000 22 H 4.282181 0.000000 23 H 2.473501 2.472081 0.000000 24 H 8.894929 7.531298 8.805235 0.000000 25 H 8.481820 7.121411 8.182690 1.755002 0.000000 26 C 8.972110 8.979132 9.586107 2.895238 3.408248 27 C 9.295222 8.750295 9.532316 2.166677 2.211117 28 H 5.571190 6.073527 5.215547 7.403661 6.011414 29 H 7.783251 7.431623 7.757894 3.852564 2.418819 30 H 3.915274 4.079416 4.222314 5.021220 4.605431 31 H 9.638613 9.946354 10.399362 3.900834 4.287566 32 H 9.304805 9.131558 9.923400 2.773714 3.817689 33 H 9.295060 8.942545 9.520147 3.046601 2.441078 34 H 7.366236 8.091124 8.187293 4.082692 3.839898 35 H 7.277105 8.043773 8.314947 4.054925 4.501922 36 H 7.480555 7.463756 7.228284 6.155558 4.562512 37 H 3.274725 4.167449 3.168841 6.950924 6.019161 38 H 10.335835 9.561036 10.490880 2.405711 2.712102 39 O 5.212609 6.114520 6.459273 7.429854 8.108477 40 H 5.950205 7.002909 7.331110 7.484348 8.296450 41 H 6.076245 5.044772 6.357317 6.025939 6.826778 26 27 28 29 30 26 C 0.000000 27 C 1.527159 0.000000 28 H 7.462918 7.046590 0.000000 29 H 3.740761 2.920809 4.272658 0.000000 30 H 5.374440 5.477826 4.276695 4.291462 0.000000 31 H 1.091042 2.186438 7.956333 4.245484 6.198165 32 H 1.093850 2.154396 8.292412 4.643883 5.733963 33 H 2.148253 1.092798 6.459450 2.239990 5.577220 34 H 2.170837 2.818227 5.731535 2.907550 4.113740 35 H 2.196510 3.416178 6.941691 4.364236 4.187770 36 H 6.065204 5.359550 2.474467 2.453618 4.941214 37 H 7.180061 7.080665 2.478784 4.938883 2.453919 38 H 2.185272 1.091090 7.987040 3.767461 6.483204 39 O 7.503895 8.307441 8.924250 8.539027 4.851542 40 H 7.306466 8.249680 9.439552 8.742537 5.360545 41 H 7.062475 7.481416 8.756333 7.885650 4.567809 31 32 33 34 35 31 H 0.000000 32 H 1.761176 0.000000 33 H 2.466496 3.048237 0.000000 34 H 2.456128 3.061209 2.675446 0.000000 35 H 2.647445 2.451514 3.797145 1.765339 0.000000 36 H 6.434336 7.013033 4.556803 4.680729 6.241412 37 H 7.848990 7.771194 6.838273 5.497360 6.107085 38 H 2.595466 2.475326 1.758421 3.839423 4.294408 39 O 8.227775 7.204160 8.876709 6.981190 5.707896 40 H 7.952946 6.933347 8.861361 6.915490 5.483192 41 H 8.004068 6.646655 8.184917 7.001391 5.882343 36 37 38 39 40 36 H 0.000000 37 H 4.283750 0.000000 38 H 6.156067 8.104391 0.000000 39 O 9.681790 6.661009 9.105701 0.000000 40 H 10.033181 7.275773 9.007297 0.960107 0.000000 41 H 9.242143 6.650907 8.128879 2.580979 3.084366 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3568267 0.1966896 0.1406177 Leave Link 202 at Fri Mar 2 21:13:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.0557134652 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027613174 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.0529521478 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 394.267 Ang**2 GePol: Cavity volume = 495.403 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147513967 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.0382007511 Hartrees. Leave Link 301 at Fri Mar 2 21:13:07 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40897 LenP2D= 88127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 21:13:10 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:13:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000058 0.000054 0.000036 Rot= 1.000000 0.000005 -0.000006 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18730769382 Leave Link 401 at Fri Mar 2 21:13:18 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2056 1772. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 6.29D-14 for 1184 1165. E= -1403.72474836653 DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72474836653 IErMin= 1 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.10D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 E= -1403.72479319670 Delta-E= -0.000044830169 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72479319670 IErMin= 2 ErrMin= 9.46D-05 ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-01 0.976D+00 Coeff: 0.245D-01 0.976D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=4.00D-04 DE=-4.48D-05 OVMax= 6.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.53D-06 CP: 1.00D+00 1.02D+00 E= -1403.72479428567 Delta-E= -0.000001088968 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72479428567 IErMin= 2 ErrMin= 9.46D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 3.54D-06 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.691D-01 0.547D+00 0.522D+00 Coeff-En: 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.337D-01 0.459D+00 0.575D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=2.75D-04 DE=-1.09D-06 OVMax= 3.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.10D+00 4.91D-01 E= -1403.72479682207 Delta-E= -0.000002536398 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72479682207 IErMin= 4 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-02-0.335D-01 0.183D+00 0.861D+00 Coeff: -0.991D-02-0.335D-01 0.183D+00 0.861D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=5.21D-05 DE=-2.54D-06 OVMax= 9.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 1.00D+00 1.10D+00 6.29D-01 1.01D+00 E= -1403.72479700119 Delta-E= -0.000000179123 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72479700119 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-03-0.560D-01 0.397D-01 0.373D+00 0.643D+00 Coeff: 0.691D-03-0.560D-01 0.397D-01 0.373D+00 0.643D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=6.90D-06 DE=-1.79D-07 OVMax= 2.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.10D+00 6.35D-01 1.06D+00 8.42D-01 E= -1403.72479700980 Delta-E= -0.000000008614 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72479700980 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.209D-01-0.673D-02 0.514D-01 0.299D+00 0.676D+00 Coeff: 0.161D-02-0.209D-01-0.673D-02 0.514D-01 0.299D+00 0.676D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=2.39D-06 DE=-8.61D-09 OVMax= 9.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.10D+00 6.36D-01 1.07D+00 9.16D-01 CP: 8.85D-01 E= -1403.72479701127 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72479701127 IErMin= 7 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.294D-02-0.508D-02-0.976D-02 0.547D-01 0.240D+00 Coeff-Com: 0.723D+00 Coeff: 0.479D-03-0.294D-02-0.508D-02-0.976D-02 0.547D-01 0.240D+00 Coeff: 0.723D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.13D-06 DE=-1.47D-09 OVMax= 4.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.10D+00 6.36D-01 1.07D+00 9.33D-01 CP: 9.60D-01 9.11D-01 E= -1403.72479701145 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72479701145 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 7.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04 0.217D-02-0.152D-02-0.144D-01-0.242D-01 0.622D-02 Coeff-Com: 0.349D+00 0.682D+00 Coeff: -0.424D-04 0.217D-02-0.152D-02-0.144D-01-0.242D-01 0.622D-02 Coeff: 0.349D+00 0.682D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=3.95D-07 DE=-1.76D-10 OVMax= 9.76D-07 Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1403.72479701 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398788074465D+03 PE=-6.851029541580D+03 EE= 2.273478469353D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 21:26:42 2018, MaxMem= 3087007744 cpu: 9595.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:26:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48472584D+02 Leave Link 801 at Fri Mar 2 21:26:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:26:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:26:44 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:26:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:26:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40897 LenP2D= 88127. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 21:27:04 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:27:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:30:54 2018, MaxMem= 3087007744 cpu: 2750.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50835964D+00-3.38323223D-01 3.97979040D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000310988 -0.000274596 0.000183946 2 6 -0.000055583 -0.000015097 0.000062578 3 6 -0.000010457 0.000026989 0.000012790 4 6 -0.000022237 -0.000033851 0.000113063 5 6 0.000037450 0.000057649 0.000017273 6 6 0.000049456 -0.000009124 0.000110453 7 6 0.000070660 0.000038711 0.000051930 8 8 0.001182741 0.000194636 0.000204895 9 14 -0.000069883 0.000089803 -0.000245625 10 1 -0.001228404 -0.000233336 -0.000317648 11 6 0.000110554 -0.000050215 0.000132810 12 6 -0.000228360 0.000070659 -0.000009923 13 6 0.000048520 -0.000020371 -0.000074833 14 6 0.000055345 -0.000024560 -0.000065351 15 6 0.000106763 -0.000035622 -0.000054551 16 6 0.000144443 -0.000047068 -0.000075081 17 6 0.000182062 -0.000083841 -0.000058905 18 6 0.000206195 -0.000100093 -0.000079490 19 1 0.000003076 0.000001999 0.000012316 20 1 -0.000009713 -0.000004579 0.000008843 21 1 -0.000019515 -0.000007171 0.000021348 22 1 -0.000019166 0.000014352 0.000006772 23 1 -0.000022626 0.000013625 0.000032274 24 1 0.000009952 0.000023428 -0.000027586 25 1 0.000022320 0.000005852 0.000022538 26 6 0.000020076 0.000055314 0.000059987 27 6 -0.000088042 0.000187205 -0.000033801 28 1 -0.000003100 -0.000003195 0.000015933 29 1 0.000007179 0.000001413 0.000004825 30 1 0.000003753 0.000010444 -0.000006916 31 1 -0.000004151 -0.000006110 -0.000009412 32 1 0.000007861 -0.000001855 0.000009132 33 1 -0.000007582 -0.000010636 0.000001324 34 1 -0.000009019 -0.000006017 -0.000005604 35 1 -0.000017356 0.000005856 -0.000022442 36 1 0.000014881 -0.000004468 0.000012545 37 1 -0.000005196 0.000005461 -0.000004915 38 1 0.000015351 -0.000011044 -0.000001651 39 8 -0.000152387 0.000116652 -0.000099994 40 1 0.000016784 0.000048717 0.000078231 41 1 -0.000031657 0.000014083 0.000017919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228404 RMS 0.000176775 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:30:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 300 Point Number: 187 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.750201 -0.302241 -1.126809 2 6 1.830631 -0.422884 0.699768 3 6 2.999051 -0.724352 1.401761 4 6 0.652111 -0.222812 1.416674 5 6 2.987827 -0.828478 2.783753 6 6 0.636883 -0.337473 2.801637 7 6 1.803700 -0.638240 3.486563 8 8 -1.400916 -0.243889 -2.223220 9 14 -2.658578 0.705930 -1.792830 10 1 -0.490823 -0.011762 -1.970203 11 6 2.078013 -2.060153 -1.669371 12 6 3.457643 0.257411 -1.628817 13 6 -2.730099 1.064249 0.030260 14 6 -3.184279 0.106115 0.941949 15 6 -2.275822 2.287100 0.526953 16 6 -3.182318 0.362962 2.305183 17 6 -2.267256 2.548988 1.891368 18 6 -2.721916 1.585785 2.780565 19 1 -3.549289 -0.848201 0.578947 20 1 -1.925452 3.050578 -0.160219 21 1 -3.540672 -0.387434 2.998846 22 1 -1.909696 3.502314 2.259350 23 1 -2.720067 1.787291 3.844651 24 1 3.338300 0.921805 -2.486170 25 1 3.925495 0.838899 -0.834395 26 6 3.251153 -1.967662 -2.646750 27 6 4.251352 -0.990186 -2.033271 28 1 1.795127 -0.721639 4.565916 29 1 3.928886 -0.879806 0.867583 30 1 -0.265476 0.027537 0.894027 31 1 3.693923 -2.947269 -2.833028 32 1 2.902895 -1.577510 -3.607482 33 1 4.706915 -1.451589 -1.153626 34 1 2.347134 -2.661437 -0.799060 35 1 1.185437 -2.494610 -2.117790 36 1 3.902972 -1.059177 3.314498 37 1 -0.290082 -0.182693 3.338800 38 1 5.059059 -0.742524 -2.723743 39 8 -4.010268 -0.132401 -2.186300 40 1 -3.945942 -0.739787 -2.927076 41 1 -2.590555 1.998910 -2.507822 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10998 NET REACTION COORDINATE UP TO THIS POINT = 21.70883 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. Point Number188 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:30:56 2018, MaxMem= 3087007744 cpu: 22.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.747237 -0.304412 -1.125206 2 6 0 1.829427 -0.423620 0.701418 3 6 0 2.998742 -0.723976 1.402461 4 6 0 0.651552 -0.223585 1.419390 5 6 0 2.988941 -0.827349 2.784528 6 6 0 0.637752 -0.337586 2.804436 7 6 0 1.805352 -0.637489 3.488376 8 8 0 -1.402453 -0.244938 -2.224276 9 14 0 -2.659364 0.706700 -1.794834 10 1 0 -0.494660 -0.012166 -1.971216 11 6 0 2.079358 -2.061677 -1.667124 12 6 0 3.452891 0.259592 -1.628714 13 6 0 -2.728915 1.064063 0.028480 14 6 0 -3.182623 0.105595 0.940075 15 6 0 -2.273208 2.286259 0.525454 16 6 0 -3.178956 0.361566 2.303457 17 6 0 -2.262956 2.547275 1.890016 18 6 0 -2.717258 1.583799 2.779084 19 1 0 -3.548678 -0.848273 0.576970 20 1 0 -1.923365 3.050037 -0.161639 21 1 0 -3.537345 -0.388871 2.997095 22 1 0 -1.904921 3.500345 2.258202 23 1 0 -2.714597 1.784833 3.843274 24 1 0 3.331247 0.923730 -2.486022 25 1 0 3.920002 0.842197 -0.834606 26 6 0 3.251400 -1.966543 -2.645578 27 6 0 4.249492 -0.986060 -2.033570 28 1 0 1.797853 -0.720428 4.567812 29 1 0 3.928190 -0.879177 0.867518 30 1 0 -0.266563 0.026284 0.897463 31 1 0 3.696654 -2.945061 -2.831822 32 1 0 2.901222 -1.577837 -3.606150 33 1 0 4.706992 -1.445869 -1.154166 34 1 0 2.350565 -2.662021 -0.796904 35 1 0 1.187623 -2.498512 -2.114801 36 1 0 3.904774 -1.057184 3.314566 37 1 0 -0.288757 -0.182920 3.342427 38 1 0 5.055966 -0.736715 -2.724843 39 8 0 -4.012616 -0.129322 -2.187995 40 1 0 -3.949477 -0.736097 -2.929167 41 1 0 -2.590501 2.000007 -2.509158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832354 0.000000 3 C 2.851561 1.396056 0.000000 4 C 2.771647 1.393875 2.399995 0.000000 5 C 4.135373 2.418019 1.385962 2.773358 0.000000 6 C 4.083399 2.418714 2.772923 1.389798 2.401740 7 C 4.625954 2.795255 2.404724 2.404843 1.390083 8 O 3.336471 4.363102 5.723042 4.182786 6.686678 9 Si 4.570436 5.259101 6.654599 4.707317 7.431501 10 H 2.413969 3.565621 4.908384 3.585347 5.951227 11 C 1.868678 2.890621 3.472329 3.865719 4.708302 12 C 1.865711 2.920947 3.218957 4.167961 4.568741 13 C 4.820752 4.841955 6.155564 3.875594 6.623226 14 C 5.360691 5.045560 6.253900 3.878016 6.508502 15 C 5.059668 4.919962 6.133850 3.956344 6.518296 16 C 6.038761 5.316666 6.336729 3.974515 6.299833 17 C 5.771078 5.194861 6.214842 4.048890 6.306399 18 C 6.224190 5.386907 6.316136 4.057621 6.194705 19 H 5.589267 5.396279 6.600423 4.329185 6.900305 20 H 5.064989 5.186001 6.396618 4.454936 6.916992 21 H 6.702783 5.837258 6.736140 4.479211 6.544452 22 H 6.265930 5.636172 6.528636 4.594215 6.554070 23 H 6.997050 5.949511 6.700293 4.608678 6.361980 24 H 2.422651 3.772346 4.236248 4.873329 5.564364 25 H 2.473877 2.886549 2.882028 4.110858 4.092968 26 C 2.708638 3.950317 4.241985 5.130408 5.554521 27 C 2.747917 3.695026 3.665975 5.044747 4.982795 28 H 5.708422 3.877897 3.385497 3.387243 2.147143 29 H 3.009628 2.154049 1.083570 3.386845 2.135369 30 H 2.873315 2.152677 3.388233 1.085255 3.858498 31 H 3.699431 4.725250 4.832127 5.895073 6.043918 32 H 3.018009 4.586514 5.081809 5.670192 6.435192 33 H 3.172367 3.573313 3.158416 4.956185 4.341380 34 H 2.455627 2.743536 3.002226 3.707368 4.074334 35 H 2.471141 3.556428 4.335927 4.237119 5.480963 36 H 4.993316 3.396617 2.141977 3.856167 1.082827 37 H 4.911189 3.394049 3.855368 2.141006 3.386716 38 H 3.700461 4.716763 4.611613 6.069335 5.885064 39 O 5.859700 6.524169 7.899628 5.897167 8.615975 40 H 5.991092 6.831875 8.187850 6.351543 8.988675 41 H 5.103101 5.976415 7.345780 5.557766 8.194341 6 7 8 9 10 6 C 0.000000 7 C 1.386003 0.000000 8 O 5.427612 6.563421 0.000000 9 Si 5.754546 7.046477 1.633971 0.000000 10 H 4.918853 5.957200 0.970726 2.287755 0.000000 11 C 5.004555 5.355611 3.966606 5.489599 3.304320 12 C 5.285306 5.450115 4.917683 6.130837 3.971690 13 C 4.583121 5.951953 2.923678 1.859306 3.185741 14 C 4.274052 5.650302 3.647601 2.848658 3.964168 15 C 4.533432 5.827681 3.837472 2.833348 3.831365 16 C 3.912422 5.219719 4.901447 4.145490 5.061418 17 C 4.191980 5.408198 5.046218 4.137992 4.958501 18 C 3.866323 5.088341 5.486949 4.657616 5.482007 19 H 4.769550 6.098061 3.580122 2.972251 4.064400 20 H 5.180049 6.389350 3.922076 2.949619 3.833126 21 H 4.179854 5.370994 5.642801 4.993367 5.838147 22 H 4.636084 5.692199 5.862783 4.980034 5.675786 23 H 4.101474 5.140383 6.531222 5.740530 6.478088 24 H 6.069167 6.360754 4.882848 6.034257 3.972215 25 H 5.040604 5.034817 5.607278 6.650448 4.638002 26 C 6.259978 6.440717 4.979936 6.542716 4.278706 27 C 6.072190 6.048736 5.703517 7.117213 4.843484 28 H 2.145203 1.082644 7.523331 7.898528 6.965353 29 H 3.856417 3.381382 6.194933 7.280041 5.326511 30 H 2.141666 3.383232 3.333026 3.665641 2.877990 31 H 6.922660 6.989049 5.801781 7.403355 5.187449 32 H 6.910654 7.239992 4.712517 6.278542 4.081219 33 H 5.784250 5.534093 6.317649 7.701118 5.457130 34 H 4.615883 4.770703 4.686664 6.119112 4.061532 35 H 5.401005 5.936378 3.434977 5.017476 3.005429 36 H 3.384004 2.148005 7.713959 8.503244 6.956046 37 H 1.082486 2.147843 5.677354 5.727360 5.320372 38 H 7.088925 7.012876 6.496428 7.904092 5.648218 39 O 6.825955 8.144211 2.612974 1.638535 3.526575 40 H 7.353617 8.620478 2.688018 2.243383 3.657527 41 H 6.642307 7.889887 2.555854 1.479068 2.954788 11 12 13 14 15 11 C 0.000000 12 C 2.697473 0.000000 13 C 5.980368 6.450442 0.000000 14 C 6.259632 7.117053 1.398398 0.000000 15 C 6.531215 6.444846 1.395857 2.398800 0.000000 16 C 7.020504 7.710627 2.423131 1.387209 2.772384 17 C 7.263014 7.091253 2.425357 2.776685 1.389339 18 C 7.487709 7.697594 2.799301 2.404914 2.401974 19 H 6.179246 7.423906 2.151716 1.084300 3.384489 20 H 6.664675 6.232417 2.151547 3.386628 1.085286 21 H 7.490031 8.407260 3.402536 2.145148 3.855304 22 H 7.887886 7.369990 3.403836 3.859315 2.147570 23 H 8.254825 8.384923 3.882315 3.386363 3.384402 24 H 3.339232 1.091262 6.562619 7.405267 6.506565 25 H 3.537448 1.090059 6.708371 7.357946 6.503148 26 C 1.529741 2.455665 7.217987 7.651622 7.659182 27 C 2.449636 1.533013 7.559975 8.079023 7.733194 28 H 6.383777 6.488184 6.654440 6.216746 6.477219 29 H 3.352745 2.784579 6.985500 7.179046 6.970963 30 H 4.054630 4.502259 2.809857 2.917450 3.045079 31 H 2.180031 3.431718 8.095822 8.417729 8.618426 32 H 2.160876 2.755129 7.203375 7.779156 7.666559 33 H 2.747146 2.169461 7.936695 8.308966 8.091545 34 H 1.091444 3.231541 6.353430 6.425960 6.900245 35 H 1.089234 3.602063 5.711817 5.934028 6.468564 36 H 5.399850 5.135574 7.700901 7.564487 7.558122 37 H 5.850923 6.237628 4.300185 3.772135 4.239131 38 H 3.425564 2.182653 8.451506 9.056239 8.568523 39 O 6.412288 7.496522 2.825741 3.244826 4.027825 40 H 6.300536 7.581400 3.671242 4.033304 4.886606 41 H 6.246109 6.350340 2.708275 3.979524 3.064553 16 17 18 19 20 16 C 0.000000 17 C 2.405683 0.000000 18 C 1.390410 1.387486 0.000000 19 H 2.140366 3.860948 3.384604 0.000000 20 H 3.857601 2.139482 3.380529 4.287658 0.000000 21 H 1.082928 3.386834 2.147440 2.463369 4.940509 22 H 3.387794 1.082632 2.145777 4.943578 2.461452 23 H 2.147639 2.144880 1.083015 4.277579 4.273888 24 H 8.101721 7.285652 8.046207 7.736619 6.126572 25 H 7.776481 6.968489 7.593547 7.786618 6.282705 26 C 8.441713 8.447148 8.812308 7.607654 7.623269 27 C 8.706764 8.383971 8.848809 8.224679 7.609098 28 H 5.573745 5.859919 5.375429 6.672972 7.101519 29 H 7.356146 7.149571 7.340457 7.482574 7.123102 30 H 3.251349 3.365435 3.460096 3.411722 3.606907 31 H 9.196678 9.379684 9.650446 8.277150 8.640352 32 H 8.697891 8.596112 9.073835 7.722173 7.520539 33 H 8.798304 8.590252 8.931340 8.456361 8.072169 34 H 7.023526 7.459282 7.516482 6.322837 7.162237 35 H 6.838718 7.307874 7.474187 5.692228 6.654283 36 H 7.294821 7.284392 7.149324 7.943048 7.932242 37 H 3.119162 3.668914 3.055531 4.326376 5.040083 38 H 9.711023 9.254628 9.803112 9.217066 8.343893 39 O 4.594465 5.182244 5.411526 2.894333 4.310384 40 H 5.401752 6.070372 6.283663 3.530753 5.108733 41 H 5.117815 4.445168 5.306110 4.307550 2.656780 21 22 23 24 25 21 H 0.000000 22 H 4.282146 0.000000 23 H 2.473444 2.472046 0.000000 24 H 8.886228 7.520908 8.795096 0.000000 25 H 8.474048 7.110622 8.172456 1.755123 0.000000 26 C 8.967490 8.973382 9.579726 2.895775 3.408177 27 C 9.289728 8.742078 9.524373 2.166837 2.211018 28 H 5.571482 6.071224 5.211861 7.403454 6.010943 29 H 7.778798 7.425591 7.751045 3.853965 2.420831 30 H 3.908814 4.074915 4.214638 5.019722 4.603596 31 H 9.635410 9.941290 10.393890 3.901364 4.287432 32 H 9.299012 9.125654 9.916597 2.774427 3.817844 33 H 9.290819 8.934578 9.512720 3.046558 2.440638 34 H 7.364042 8.088114 8.183008 4.083193 3.839804 35 H 7.273746 8.041969 8.311018 4.055202 4.501681 36 H 7.478807 7.459191 7.223065 6.156279 4.563278 37 H 3.273376 4.165810 3.163479 6.949815 6.017652 38 H 10.329887 9.551825 10.482367 2.405986 2.712263 39 O 5.213292 6.114370 6.459493 7.424961 8.105673 40 H 5.950715 7.002603 7.331165 7.480664 8.294992 41 H 6.076354 5.044676 6.357286 6.018804 6.821385 26 27 28 29 30 26 C 0.000000 27 C 1.527118 0.000000 28 H 7.463149 7.046938 0.000000 29 H 3.739286 2.920783 4.272670 0.000000 30 H 5.375924 5.478188 4.276781 4.291469 0.000000 31 H 1.091070 2.186440 7.956696 4.243419 6.200285 32 H 1.093808 2.154308 8.292540 4.642898 5.735032 33 H 2.148060 1.092741 6.459906 2.239393 5.577873 34 H 2.170896 2.818530 5.731967 2.904777 4.116699 35 H 2.196336 3.416014 6.941994 4.362016 4.190821 36 H 6.064417 5.359706 2.474499 2.453625 4.941289 37 H 7.181242 7.081108 2.478795 4.938886 2.453999 38 H 2.185228 1.091069 7.987389 3.767922 6.483253 39 O 7.506710 8.307844 8.930391 8.541360 4.855634 40 H 7.310749 8.251525 9.446520 8.746023 5.365461 41 H 7.062573 7.478521 8.760246 7.885745 4.571798 31 32 33 34 35 31 H 0.000000 32 H 1.761135 0.000000 33 H 2.466352 3.048024 0.000000 34 H 2.456209 3.061134 2.675708 0.000000 35 H 2.647407 2.451160 3.796952 1.765226 0.000000 36 H 6.433154 7.012454 4.556775 4.679236 6.240061 37 H 7.850750 7.772033 6.838999 5.499638 6.109256 38 H 2.595374 2.475300 1.758326 3.839655 4.294201 39 O 8.232602 7.204895 8.878832 6.988545 5.714971 40 H 7.959417 6.935337 8.865036 6.924323 5.491729 41 H 8.005381 6.645553 8.183121 7.005744 5.887818 36 37 38 39 40 36 H 0.000000 37 H 4.283785 0.000000 38 H 6.156493 8.104599 0.000000 39 O 9.686287 6.667501 9.104740 0.000000 40 H 10.038752 7.282841 9.007760 0.959947 0.000000 41 H 9.243958 6.656144 8.124322 2.580619 3.083746 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3566236 0.1968659 0.1406733 Leave Link 202 at Fri Mar 2 21:30:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.1955454994 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027617266 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.1927837728 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.67D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 394.255 Ang**2 GePol: Cavity volume = 495.403 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147502826 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.1780334903 Hartrees. Leave Link 301 at Fri Mar 2 21:30:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40904 LenP2D= 88136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 21:30:59 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:30:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000040 0.000093 0.000008 Rot= 1.000000 0.000004 -0.000007 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18734841959 Leave Link 401 at Fri Mar 2 21:31:07 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3470. Iteration 1 A*A^-1 deviation from orthogonality is 7.02D-15 for 1377 388. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 6.66D-15 for 2447 2332. E= -1403.72479879529 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72479879529 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=8.78D-04 OVMax= 8.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72481625753 Delta-E= -0.000017462234 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72481625753 IErMin= 2 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.105D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=1.28D-04 DE=-1.75D-05 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.09D+00 E= -1403.72481688539 Delta-E= -0.000000627862 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72481688539 IErMin= 2 ErrMin= 2.64D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.530D+00 0.528D+00 Coeff: -0.574D-01 0.530D+00 0.528D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=8.54D-05 DE=-6.28D-07 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.58D-07 CP: 1.00D+00 1.09D+00 6.77D-01 E= -1403.72481722411 Delta-E= -0.000000338718 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72481722411 IErMin= 4 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02-0.407D-01 0.120D+00 0.925D+00 Coeff: -0.448D-02-0.407D-01 0.120D+00 0.925D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=2.56D-05 DE=-3.39D-07 OVMax= 3.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.09D+00 8.05D-01 1.02D+00 E= -1403.72481724269 Delta-E= -0.000000018583 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72481724269 IErMin= 5 ErrMin= 7.27D-07 ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.411D-01 0.119D-01 0.293D+00 0.735D+00 Coeff: 0.153D-02-0.411D-01 0.119D-01 0.293D+00 0.735D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=4.58D-06 DE=-1.86D-08 OVMax= 8.92D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 1.09D+00 8.13D-01 1.07D+00 9.76D-01 E= -1403.72481724385 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72481724385 IErMin= 6 ErrMin= 4.92D-07 ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.153D-01-0.634D-02 0.444D-01 0.349D+00 0.627D+00 Coeff: 0.119D-02-0.153D-01-0.634D-02 0.444D-01 0.349D+00 0.627D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=2.12D-06 DE=-1.16D-09 OVMax= 5.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.09D+00 8.16D-01 1.08D+00 1.05D+00 CP: 9.54D-01 E= -1403.72481724415 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72481724415 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03 0.834D-03-0.340D-02-0.251D-01 0.452D-02 0.197D+00 Coeff-Com: 0.826D+00 Coeff: 0.154D-03 0.834D-03-0.340D-02-0.251D-01 0.452D-02 0.197D+00 Coeff: 0.826D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.10D-06 DE=-2.98D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.09D+00 8.18D-01 1.08D+00 1.09D+00 CP: 1.06D+00 9.48D-01 E= -1403.72481724421 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72481724421 IErMin= 8 ErrMin= 6.48D-08 ErrMax= 6.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-04 0.236D-02-0.104D-02-0.191D-01-0.423D-01 0.261D-01 Coeff-Com: 0.425D+00 0.609D+00 Coeff: -0.644D-04 0.236D-02-0.104D-02-0.191D-01-0.423D-01 0.261D-01 Coeff: 0.425D+00 0.609D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=3.29D-07 DE=-6.23D-11 OVMax= 6.86D-07 Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1403.72481724 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 KE= 1.398791622066D+03 PE=-6.851312131348D+03 EE= 2.273617658548D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 21:44:23 2018, MaxMem= 3087007744 cpu: 9478.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:44:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48563237D+02 Leave Link 801 at Fri Mar 2 21:44:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:44:23 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:44:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:44:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:44:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40904 LenP2D= 88136. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 21:44:44 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:44:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:48:34 2018, MaxMem= 3087007744 cpu: 2755.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50351899D+00-3.35742626D-01 3.95630566D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000284559 -0.000206267 0.000178013 2 6 -0.000031882 -0.000024296 0.000069040 3 6 -0.000016686 0.000020322 0.000028671 4 6 -0.000010044 -0.000032110 0.000109803 5 6 0.000054283 0.000052364 0.000026130 6 6 0.000042182 0.000000010 0.000109255 7 6 0.000080980 0.000040362 0.000076378 8 8 -0.000688380 -0.000050342 -0.000325100 9 14 -0.000084926 0.000024800 -0.000126153 10 1 0.000537981 0.000076622 0.000146845 11 6 0.000097480 -0.000022124 0.000083729 12 6 -0.000191789 0.000085641 -0.000005374 13 6 0.000031288 -0.000004115 -0.000057743 14 6 0.000051095 -0.000018514 -0.000065133 15 6 0.000086084 -0.000032170 -0.000059962 16 6 0.000129471 -0.000049883 -0.000059216 17 6 0.000158373 -0.000069398 -0.000052678 18 6 0.000181086 -0.000081198 -0.000062124 19 1 0.000001335 0.000000296 -0.000000285 20 1 0.000000881 -0.000002856 0.000006452 21 1 -0.000000957 -0.000006438 0.000005681 22 1 0.000004135 0.000004908 0.000006006 23 1 -0.000004065 0.000004492 0.000024630 24 1 0.000009454 -0.000008463 0.000002800 25 1 0.000006536 -0.000005191 -0.000000905 26 6 0.000015250 0.000038690 0.000066144 27 6 -0.000097474 0.000191232 -0.000024245 28 1 -0.000004000 0.000000082 -0.000010391 29 1 -0.000002162 -0.000001011 -0.000002243 30 1 -0.000007640 0.000000141 -0.000010716 31 1 -0.000008886 0.000007509 0.000001523 32 1 -0.000002802 0.000005544 -0.000016008 33 1 0.000016835 -0.000020550 0.000028218 34 1 0.000012300 -0.000020802 0.000034887 35 1 -0.000047013 -0.000009987 -0.000026852 36 1 -0.000014046 -0.000000034 -0.000007856 37 1 -0.000001051 0.000001246 -0.000005262 38 1 0.000020020 0.000003681 -0.000014100 39 8 -0.000056869 0.000201332 -0.000001051 40 1 -0.000005633 -0.000075559 -0.000059347 41 1 0.000023813 -0.000017969 -0.000011462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688380 RMS 0.000107913 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:48:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 300 Point Number: 188 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.747237 -0.304412 -1.125206 2 6 1.829427 -0.423620 0.701418 3 6 2.998742 -0.723976 1.402461 4 6 0.651552 -0.223585 1.419390 5 6 2.988941 -0.827349 2.784528 6 6 0.637752 -0.337586 2.804436 7 6 1.805352 -0.637489 3.488376 8 8 -1.402453 -0.244938 -2.224276 9 14 -2.659364 0.706700 -1.794834 10 1 -0.494660 -0.012166 -1.971216 11 6 2.079358 -2.061677 -1.667124 12 6 3.452891 0.259592 -1.628714 13 6 -2.728915 1.064063 0.028480 14 6 -3.182623 0.105595 0.940075 15 6 -2.273208 2.286259 0.525454 16 6 -3.178956 0.361566 2.303457 17 6 -2.262956 2.547275 1.890016 18 6 -2.717258 1.583799 2.779084 19 1 -3.548678 -0.848273 0.576970 20 1 -1.923365 3.050037 -0.161639 21 1 -3.537345 -0.388871 2.997095 22 1 -1.904921 3.500345 2.258202 23 1 -2.714597 1.784833 3.843274 24 1 3.331247 0.923730 -2.486022 25 1 3.920002 0.842197 -0.834606 26 6 3.251400 -1.966543 -2.645578 27 6 4.249492 -0.986060 -2.033570 28 1 1.797853 -0.720428 4.567812 29 1 3.928190 -0.879177 0.867518 30 1 -0.266563 0.026284 0.897463 31 1 3.696654 -2.945061 -2.831822 32 1 2.901222 -1.577837 -3.606150 33 1 4.706992 -1.445869 -1.154166 34 1 2.350565 -2.662021 -0.796904 35 1 1.187623 -2.498512 -2.114801 36 1 3.904774 -1.057184 3.314566 37 1 -0.288757 -0.182920 3.342427 38 1 5.055966 -0.736715 -2.724843 39 8 -4.012616 -0.129322 -2.187995 40 1 -3.949477 -0.736097 -2.929167 41 1 -2.590501 2.000007 -2.509158 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11332 NET REACTION COORDINATE UP TO THIS POINT = 21.82214 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. Point Number189 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:48:35 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.744385 -0.306600 -1.123355 2 6 0 1.828346 -0.424353 0.703225 3 6 0 2.998503 -0.723650 1.403308 4 6 0 0.651079 -0.224333 1.422161 5 6 0 2.990098 -0.826152 2.785437 6 6 0 0.638694 -0.337466 2.807304 7 6 0 1.807087 -0.636432 3.490301 8 8 0 -1.404884 -0.244563 -2.228893 9 14 0 -2.660291 0.707544 -1.796708 10 1 0 -0.496015 -0.016348 -1.971378 11 6 0 2.080502 -2.063179 -1.664874 12 6 0 3.448320 0.261528 -1.628406 13 6 0 -2.727594 1.063825 0.026947 14 6 0 -3.180993 0.105086 0.938411 15 6 0 -2.270586 2.285410 0.524201 16 6 0 -3.175599 0.360137 2.301978 17 6 0 -2.258718 2.545561 1.888919 18 6 0 -2.712640 1.581794 2.777879 19 1 0 -3.548117 -0.848280 0.575060 20 1 0 -1.921007 3.049411 -0.162752 21 1 0 -3.533803 -0.390486 2.995549 22 1 0 -1.899863 3.498240 2.257384 23 1 0 -2.708976 1.782257 3.842234 24 1 0 3.324689 0.925236 -2.485730 25 1 0 3.914794 0.845143 -0.834661 26 6 0 3.251476 -1.965467 -2.644370 27 6 0 4.247643 -0.982281 -2.033618 28 1 0 1.800529 -0.718909 4.569759 29 1 0 3.927459 -0.878878 0.867507 30 1 0 -0.267609 0.024799 0.900807 31 1 0 3.698897 -2.942966 -2.830657 32 1 0 2.899533 -1.577985 -3.604820 33 1 0 4.707173 -1.440777 -1.154492 34 1 0 2.353925 -2.662636 -0.794635 35 1 0 1.189398 -2.502346 -2.111802 36 1 0 3.906457 -1.055444 3.314728 37 1 0 -0.287418 -0.182943 3.346007 38 1 0 5.052948 -0.731216 -2.725727 39 8 0 -4.014582 -0.126909 -2.189320 40 1 0 -3.950660 -0.738346 -2.926556 41 1 0 -2.591092 2.001168 -2.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832297 0.000000 3 C 2.851451 1.396052 0.000000 4 C 2.771595 1.393856 2.400016 0.000000 5 C 4.135262 2.417998 1.385950 2.773395 0.000000 6 C 4.083330 2.418671 2.772912 1.389811 2.401748 7 C 4.625855 2.795213 2.404708 2.404866 1.390087 8 O 3.338257 4.368458 5.728196 4.190177 6.693102 9 Si 4.569799 5.261057 6.656604 4.711123 7.434728 10 H 2.413044 3.566879 4.909220 3.588202 5.952820 11 C 1.868633 2.890887 3.471427 3.867091 4.707746 12 C 1.865809 2.920831 3.219348 4.167323 4.568920 13 C 4.816622 4.840312 6.154480 3.875745 6.623691 14 C 5.355344 5.042727 6.252128 3.876507 6.508539 15 C 5.054992 4.916921 6.131115 3.954904 6.516886 16 C 6.031889 5.311394 6.332594 3.969779 6.297368 17 C 5.764846 5.189447 6.209826 4.044390 6.302560 18 C 6.216971 5.380462 6.310442 4.051502 6.190274 19 H 5.584676 5.394673 6.599982 4.328988 6.901776 20 H 5.061686 5.184073 6.394538 4.454770 6.915979 21 H 6.695646 5.831684 6.731810 4.473968 6.541807 22 H 6.259932 5.630426 6.522867 4.589385 6.549117 23 H 6.989479 5.942205 6.693523 4.601426 6.356105 24 H 2.422983 3.772250 4.236725 4.872506 5.564577 25 H 2.473972 2.886171 2.882569 4.109606 4.093092 26 C 2.708625 3.950535 4.241439 5.131305 5.554202 27 C 2.747986 3.695212 3.666019 5.045014 4.982879 28 H 5.708301 3.877837 3.385495 3.387214 2.147180 29 H 3.009460 2.154033 1.083576 3.386848 2.135388 30 H 2.873182 2.152627 3.388240 1.085294 3.858575 31 H 3.699382 4.725537 4.831395 5.896323 6.043493 32 H 3.018022 4.586672 5.081440 5.670843 6.434970 33 H 3.172608 3.573776 3.158507 4.956892 4.341561 34 H 2.455707 2.744035 3.001017 3.709339 4.073611 35 H 2.471101 3.556781 4.335046 4.238871 5.480429 36 H 4.993185 3.396581 2.141960 3.856169 1.082791 37 H 4.911080 3.393969 3.855349 2.140951 3.386749 38 H 3.700607 4.716984 4.611912 6.069462 5.885346 39 O 5.859545 6.526493 7.902306 5.900905 8.619901 40 H 5.989280 6.831604 8.187723 6.352287 8.989366 41 H 5.103510 5.978416 7.347427 5.561378 8.196857 6 7 8 9 10 6 C 0.000000 7 C 1.386003 0.000000 8 O 5.435819 6.571110 0.000000 9 Si 5.759538 7.050971 1.633811 0.000000 10 H 4.922041 5.959758 0.971822 2.288803 0.000000 11 C 5.005725 5.355949 3.971574 5.492668 3.304831 12 C 5.284725 5.449875 4.916330 6.127184 3.968958 13 C 4.585401 5.953908 2.924081 1.859350 3.184340 14 C 4.275351 5.651808 3.648100 2.848677 3.961152 15 C 4.533867 5.827720 3.837933 2.833400 3.830810 16 C 3.910351 5.218469 4.902028 4.145535 5.058012 17 C 4.189305 5.405578 5.046802 4.138046 4.957056 18 C 3.862107 5.084880 5.487583 4.657672 5.479318 19 H 4.772131 6.100961 3.580513 2.972222 4.061007 20 H 5.181143 6.389751 3.922447 2.949694 3.834138 21 H 4.177078 5.369393 5.643437 4.993438 5.834252 22 H 4.632422 5.688328 5.863469 4.980151 5.674994 23 H 4.095266 5.135050 6.532016 5.740649 6.475358 24 H 6.068377 6.360414 4.878858 6.028443 3.968490 25 H 5.039376 5.034162 5.606275 6.646519 4.635681 26 C 6.260812 6.441023 4.981548 6.543126 4.277344 27 C 6.072465 6.048934 5.703808 7.115560 4.841405 28 H 2.145135 1.082625 7.531358 7.903518 6.968084 29 H 3.856412 3.381391 6.198704 7.281018 5.326383 30 H 2.141811 3.383351 3.340804 3.669831 2.881546 31 H 6.923878 6.989532 5.804488 7.405035 5.186593 32 H 6.911268 7.240214 4.711602 6.277304 4.078798 33 H 5.784950 5.534580 6.320009 7.701120 5.456141 34 H 4.617618 4.771290 4.693913 6.124102 4.063216 35 H 5.402554 5.936896 3.441162 5.022228 3.006746 36 H 3.383968 2.147964 7.720078 8.506296 6.957327 37 H 1.082479 2.147888 5.686126 5.733324 5.324082 38 H 7.089084 7.013102 6.495173 7.901086 5.645447 39 O 6.831074 8.149205 2.612649 1.638463 3.527044 40 H 7.355273 8.621954 2.685429 2.243258 3.656257 41 H 6.646642 7.893564 2.555307 1.479018 2.958069 11 12 13 14 15 11 C 0.000000 12 C 2.697502 0.000000 13 C 5.979816 6.444050 0.000000 14 C 6.257939 7.110613 1.398399 0.000000 15 C 6.529491 6.437057 1.395847 2.398796 0.000000 16 C 7.016764 7.702853 2.423149 1.387225 2.772403 17 C 7.259392 7.082279 2.425352 2.776685 1.389343 18 C 7.483188 7.688685 2.799312 2.404925 2.401989 19 H 6.178563 7.418697 2.151704 1.084302 3.384477 20 H 6.663860 6.224958 2.151539 3.386617 1.085269 21 H 7.485845 8.399769 3.402586 2.145200 3.855347 22 H 7.883959 7.360620 3.403876 3.859337 2.147630 23 H 8.249529 8.375728 3.882385 3.386428 3.384478 24 H 3.339525 1.091236 6.554607 7.397384 6.497450 25 H 3.537262 1.090063 6.701605 7.351304 6.494598 26 C 1.529751 2.455695 7.215387 7.648540 7.655257 27 C 2.449656 1.533028 7.555555 8.074649 7.727066 28 H 6.384051 6.487968 6.657265 6.219423 6.478152 29 H 3.350638 2.785621 6.983578 7.176580 6.967520 30 H 4.056600 4.501231 2.809757 2.914733 3.043700 31 H 2.179972 3.431760 8.094446 8.416020 8.615435 32 H 2.160929 2.755211 7.199545 7.774733 7.661904 33 H 2.747230 2.169596 7.933763 8.306209 8.086508 34 H 1.091524 3.231657 6.354789 6.426434 6.899898 35 H 1.089348 3.602138 5.712674 5.933196 6.468586 36 H 5.398711 5.136037 7.701391 7.564764 7.556732 37 H 5.852458 6.236832 4.304074 3.775216 4.241263 38 H 3.425634 2.182771 8.446077 9.051138 8.561321 39 O 6.416716 7.494025 2.825955 3.245211 4.027903 40 H 6.302535 7.578248 3.669726 4.030104 4.886049 41 H 6.249599 6.346543 2.708314 3.979554 3.064610 16 17 18 19 20 16 C 0.000000 17 C 2.405695 0.000000 18 C 1.390417 1.387495 0.000000 19 H 2.140394 3.860950 3.384626 0.000000 20 H 3.857602 2.139455 3.380517 4.287639 0.000000 21 H 1.082952 3.386864 2.147458 2.463442 4.940533 22 H 3.387800 1.082654 2.145761 4.943602 2.461494 23 H 2.147686 2.144948 1.083074 4.277653 4.273931 24 H 8.092912 7.275812 8.036541 7.729764 6.117653 25 H 7.768360 6.958561 7.583930 7.781391 6.274300 26 C 8.436947 8.441701 8.806505 7.605741 7.619843 27 C 8.700805 8.376438 8.841410 8.221742 7.603087 28 H 5.573960 5.858426 5.373338 6.677004 7.102586 29 H 7.351619 7.144148 7.334531 7.481357 7.120214 30 H 3.245326 3.360822 3.453377 3.410295 3.607376 31 H 9.193103 9.375048 9.645566 8.276825 8.637687 32 H 8.692169 8.590248 9.067499 7.718552 7.516531 33 H 8.793667 8.583524 8.924859 8.455307 8.067101 34 H 7.021524 7.456759 7.513197 6.324718 7.162528 35 H 6.835822 7.305932 7.470949 5.692030 6.655481 36 H 7.292808 7.280765 7.145325 7.944770 7.931080 37 H 3.118738 3.667951 3.052666 4.330471 5.042630 38 H 9.704528 9.246226 9.795104 9.213426 8.336549 39 O 4.594873 5.182392 5.411819 2.894782 4.310341 40 H 5.398606 6.069227 6.281427 3.526392 5.109325 41 H 5.117894 4.445238 5.306194 4.307530 2.656859 21 22 23 24 25 21 H 0.000000 22 H 4.282154 0.000000 23 H 2.473465 2.472046 0.000000 24 H 8.877751 7.510887 8.785370 0.000000 25 H 8.466339 7.099993 8.162466 1.755184 0.000000 26 C 8.962659 8.967473 9.573320 2.895978 3.408015 27 C 9.284054 8.733819 9.516452 2.166765 2.210829 28 H 5.571454 6.068305 5.207759 7.403121 6.010336 29 H 7.774158 7.419475 7.744218 3.855173 2.422764 30 H 3.902363 4.070547 4.207247 5.018368 4.601881 31 H 9.631811 9.935966 10.388265 3.901537 4.287235 32 H 9.293161 9.119633 9.909854 2.774749 3.817865 33 H 9.286530 8.926798 9.505498 3.046551 2.440407 34 H 7.361624 8.084920 8.178667 4.083504 3.839587 35 H 7.270049 8.039923 8.306966 4.055565 4.501618 36 H 7.476731 7.454352 7.217670 6.156854 4.563959 37 H 3.271837 4.163675 3.157879 6.948707 6.016106 38 H 10.323827 9.542604 10.473926 2.405891 2.712275 39 O 5.213778 6.114485 6.459811 7.420227 8.102778 40 H 5.946941 7.001976 7.328830 7.476130 8.291492 41 H 6.076455 5.044802 6.357417 6.012877 6.816948 26 27 28 29 30 26 C 0.000000 27 C 1.527096 0.000000 28 H 7.463432 7.047150 0.000000 29 H 3.737768 2.920571 4.272715 0.000000 30 H 5.377117 5.478372 4.276857 4.291426 0.000000 31 H 1.091052 2.186477 7.957160 4.241359 6.201986 32 H 1.093833 2.154285 8.292742 4.641885 5.735885 33 H 2.148043 1.092816 6.460397 2.238787 5.578586 34 H 2.170981 2.818659 5.732456 2.901813 4.119377 35 H 2.196368 3.416076 6.942434 4.359921 4.193464 36 H 6.063661 5.359716 2.474529 2.453672 4.941332 37 H 7.182323 7.081389 2.478780 4.938873 2.454089 38 H 2.185245 1.091130 7.987647 3.768271 6.483181 39 O 7.508859 8.307845 8.935946 8.543165 4.859188 40 H 7.311375 8.250395 9.448349 8.745252 5.366187 41 H 7.063126 7.476397 8.764284 7.886437 4.576067 31 32 33 34 35 31 H 0.000000 32 H 1.761103 0.000000 33 H 2.466318 3.048031 0.000000 34 H 2.456201 3.061257 2.675857 0.000000 35 H 2.647355 2.451144 3.797119 1.765431 0.000000 36 H 6.432074 7.011925 4.556705 4.677637 6.238843 37 H 7.852363 7.772823 6.839779 5.501862 6.111325 38 H 2.595439 2.475282 1.758356 3.839821 4.294279 39 O 8.236459 7.205155 8.880661 6.995209 5.721025 40 H 7.961487 6.934708 8.865196 6.927898 5.495062 41 H 8.006937 6.644940 8.182293 7.010551 5.893433 36 37 38 39 40 36 H 0.000000 37 H 4.283785 0.000000 38 H 6.156839 8.104694 0.000000 39 O 9.690179 6.673435 9.103463 0.000000 40 H 10.039345 7.285112 9.005850 0.959927 0.000000 41 H 9.246198 6.661367 8.120571 2.580324 3.086521 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3563594 0.1970422 0.1407189 Leave Link 202 at Fri Mar 2 21:48:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.2820461935 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027622779 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.2792839156 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3478 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 394.275 Ang**2 GePol: Cavity volume = 495.426 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147489425 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.2645349731 Hartrees. Leave Link 301 at Fri Mar 2 21:48:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40908 LenP2D= 88156. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 21:48:38 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:48:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000067 0.000023 0.000052 Rot= 1.000000 0.000014 -0.000010 -0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18730262991 Leave Link 401 at Fri Mar 2 21:48:46 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 3445 3207. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 7.33D-15 for 1223 1135. E= -1403.72481102512 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72481102512 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=8.22D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1403.72483544518 Delta-E= -0.000024420058 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72483544518 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-01 0.107D+01 Coeff: -0.724D-01 0.107D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=1.54D-04 DE=-2.44D-05 OVMax= 3.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 1.09D+00 E= -1403.72483632806 Delta-E= -0.000000882882 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72483632806 IErMin= 2 ErrMin= 2.87D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-01 0.555D+00 0.513D+00 Coeff: -0.688D-01 0.555D+00 0.513D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.03D-04 DE=-8.83D-07 OVMax= 1.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.45D-07 CP: 1.00D+00 1.11D+00 6.75D-01 E= -1403.72483685669 Delta-E= -0.000000528627 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72483685669 IErMin= 4 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 7.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02-0.534D-01 0.846D-01 0.971D+00 Coeff: -0.233D-02-0.534D-01 0.846D-01 0.971D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=1.82D-05 DE=-5.29D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.11D+00 7.71D-01 1.08D+00 E= -1403.72483687860 Delta-E= -0.000000021917 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72483687860 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.543D-01 0.739D-02 0.417D+00 0.627D+00 Coeff: 0.278D-02-0.543D-01 0.739D-02 0.417D+00 0.627D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=4.54D-06 DE=-2.19D-08 OVMax= 1.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.11D+00 7.82D-01 1.13D+00 8.65D-01 E= -1403.72483688170 Delta-E= -0.000000003098 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72483688170 IErMin= 6 ErrMin= 7.31D-07 ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.176D-01-0.632D-02 0.692D-01 0.283D+00 0.671D+00 Coeff: 0.149D-02-0.176D-01-0.632D-02 0.692D-01 0.283D+00 0.671D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=1.61D-06 DE=-3.10D-09 OVMax= 5.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.11D+00 7.85D-01 1.14D+00 9.28D-01 CP: 9.26D-01 E= -1403.72483688220 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72483688220 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03 0.769D-03-0.270D-02-0.271D-01 0.157D-01 0.221D+00 Coeff-Com: 0.792D+00 Coeff: 0.136D-03 0.769D-03-0.270D-02-0.271D-01 0.157D-01 0.221D+00 Coeff: 0.792D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=8.84D-07 DE=-4.96D-10 OVMax= 3.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 1.00D+00 1.11D+00 7.85D-01 1.15D+00 9.56D-01 CP: 1.02D+00 8.96D-01 E= -1403.72483688215 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72483688220 IErMin= 8 ErrMin= 7.78D-08 ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.254D-02-0.711D-03-0.233D-01-0.267D-01 0.344D-01 Coeff-Com: 0.399D+00 0.615D+00 Coeff: -0.110D-03 0.254D-02-0.711D-03-0.233D-01-0.267D-01 0.344D-01 Coeff: 0.399D+00 0.615D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=2.16D-07 DE= 4.87D-11 OVMax= 5.25D-07 Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1403.72483688 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 KE= 1.398789538897D+03 PE=-6.851480964049D+03 EE= 2.273702053297D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.26 (included in total energy above) Leave Link 502 at Fri Mar 2 22:01:58 2018, MaxMem= 3087007744 cpu: 9447.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48582053D+02 Leave Link 801 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:01:59 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40908 LenP2D= 88156. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 22:02:19 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:02:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:06:09 2018, MaxMem= 3087007744 cpu: 2749.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50981104D+00-3.40459243D-01 4.02905173D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260257 -0.000197034 0.000155437 2 6 -0.000043916 -0.000025639 0.000064782 3 6 -0.000010921 0.000010564 0.000027632 4 6 -0.000022926 -0.000025317 0.000103741 5 6 0.000034874 0.000042835 0.000021190 6 6 0.000037574 0.000003676 0.000093389 7 6 0.000055163 0.000038024 0.000058868 8 8 0.000314468 0.000060842 -0.000034271 9 14 -0.000049801 0.000092662 -0.000150192 10 1 -0.000402797 -0.000088682 -0.000107299 11 6 0.000051200 -0.000067812 0.000086530 12 6 -0.000162054 0.000069435 0.000009919 13 6 0.000058375 -0.000010117 -0.000063644 14 6 0.000057831 -0.000016407 -0.000054609 15 6 0.000096747 -0.000031265 -0.000036292 16 6 0.000116087 -0.000055218 -0.000058418 17 6 0.000152546 -0.000058224 -0.000038479 18 6 0.000163865 -0.000074488 -0.000037984 19 1 0.000000412 0.000001002 0.000001466 20 1 0.000003589 0.000001439 -0.000004993 21 1 0.000006729 0.000002067 -0.000006223 22 1 0.000005277 -0.000008415 -0.000004988 23 1 0.000009387 -0.000006284 -0.000013528 24 1 -0.000012935 0.000003009 -0.000000513 25 1 -0.000012244 0.000004765 -0.000001576 26 6 -0.000007636 0.000041481 0.000042345 27 6 -0.000051262 0.000150279 -0.000007739 28 1 0.000006429 0.000004659 0.000002633 29 1 -0.000002250 0.000000832 0.000002370 30 1 0.000006931 -0.000003785 0.000012586 31 1 0.000005725 0.000000283 0.000003674 32 1 -0.000004271 0.000000067 0.000000749 33 1 -0.000007983 0.000012311 -0.000006092 34 1 -0.000003941 0.000005773 -0.000008253 35 1 0.000014852 0.000007607 0.000010612 36 1 0.000009501 0.000003987 0.000001540 37 1 0.000002696 0.000000263 0.000006747 38 1 -0.000015625 0.000003344 0.000007329 39 8 -0.000133290 0.000167075 -0.000003897 40 1 0.000007336 -0.000070582 -0.000079749 41 1 -0.000013488 0.000010990 0.000005205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402797 RMS 0.000077220 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:06:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 300 Point Number: 189 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.744385 -0.306600 -1.123355 2 6 1.828346 -0.424353 0.703225 3 6 2.998503 -0.723650 1.403308 4 6 0.651079 -0.224333 1.422161 5 6 2.990098 -0.826152 2.785437 6 6 0.638694 -0.337466 2.807304 7 6 1.807087 -0.636432 3.490301 8 8 -1.404884 -0.244563 -2.228893 9 14 -2.660291 0.707544 -1.796708 10 1 -0.496015 -0.016348 -1.971378 11 6 2.080502 -2.063179 -1.664874 12 6 3.448320 0.261528 -1.628406 13 6 -2.727594 1.063825 0.026947 14 6 -3.180993 0.105086 0.938411 15 6 -2.270586 2.285410 0.524201 16 6 -3.175599 0.360137 2.301978 17 6 -2.258718 2.545561 1.888919 18 6 -2.712640 1.581794 2.777879 19 1 -3.548117 -0.848280 0.575060 20 1 -1.921007 3.049411 -0.162752 21 1 -3.533803 -0.390486 2.995549 22 1 -1.899863 3.498240 2.257384 23 1 -2.708976 1.782257 3.842234 24 1 3.324689 0.925236 -2.485730 25 1 3.914794 0.845143 -0.834661 26 6 3.251476 -1.965467 -2.644370 27 6 4.247643 -0.982281 -2.033618 28 1 1.800529 -0.718909 4.569759 29 1 3.927459 -0.878878 0.867507 30 1 -0.267609 0.024799 0.900807 31 1 3.698897 -2.942966 -2.830657 32 1 2.899533 -1.577985 -3.604820 33 1 4.707173 -1.440777 -1.154492 34 1 2.353925 -2.662636 -0.794635 35 1 1.189398 -2.502346 -2.111802 36 1 3.906457 -1.055444 3.314728 37 1 -0.287418 -0.182943 3.346007 38 1 5.052948 -0.731216 -2.725727 39 8 -4.014582 -0.126909 -2.189320 40 1 -3.950660 -0.738346 -2.926556 41 1 -2.591092 2.001168 -2.510320 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11535 NET REACTION COORDINATE UP TO THIS POINT = 21.93749 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. Point Number190 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:06:11 2018, MaxMem= 3087007744 cpu: 20.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.741399 -0.308652 -1.121572 2 6 0 1.827101 -0.425172 0.705017 3 6 0 2.998141 -0.723425 1.404087 4 6 0 0.650517 -0.225104 1.425049 5 6 0 2.991248 -0.824970 2.786286 6 6 0 0.639646 -0.337352 2.810278 7 6 0 1.808866 -0.635356 3.492248 8 8 0 -1.406942 -0.245032 -2.231682 9 14 0 -2.661161 0.708367 -1.798667 10 1 0 -0.498821 -0.018814 -1.972236 11 6 0 2.081478 -2.064540 -1.662753 12 6 0 3.443555 0.263609 -1.628102 13 6 0 -2.726163 1.063594 0.025247 14 6 0 -3.179250 0.104565 0.936560 15 6 0 -2.267724 2.284514 0.522817 16 6 0 -3.172126 0.358658 2.300282 17 6 0 -2.254195 2.543741 1.887692 18 6 0 -2.707801 1.579677 2.776487 19 1 0 -3.547518 -0.848285 0.573010 20 1 0 -1.918471 3.048763 -0.164035 21 1 0 -3.530180 -0.392122 2.993746 22 1 0 -1.894432 3.495972 2.256408 23 1 0 -2.702968 1.779485 3.840954 24 1 0 3.317656 0.926872 -2.485457 25 1 0 3.909218 0.848425 -0.834756 26 6 0 3.251460 -1.964313 -2.643138 27 6 0 4.245618 -0.978313 -2.033617 28 1 0 1.803470 -0.717124 4.571779 29 1 0 3.926611 -0.878605 0.867432 30 1 0 -0.268753 0.023389 0.904449 31 1 0 3.701263 -2.940774 -2.829246 32 1 0 2.897806 -1.578239 -3.603522 33 1 0 4.706920 -1.435345 -1.154705 34 1 0 2.356687 -2.663203 -0.792623 35 1 0 1.191130 -2.505683 -2.109071 36 1 0 3.908299 -1.053432 3.314780 37 1 0 -0.285969 -0.182898 3.349856 38 1 0 5.049751 -0.725635 -2.726437 39 8 0 -4.016689 -0.124257 -2.191230 40 1 0 -3.952539 -0.738412 -2.926379 41 1 0 -2.591529 2.002446 -2.511395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832307 0.000000 3 C 2.851384 1.396062 0.000000 4 C 2.771693 1.393852 2.400021 0.000000 5 C 4.135222 2.418007 1.385941 2.773414 0.000000 6 C 4.083396 2.418653 2.772891 1.389811 2.401745 7 C 4.625864 2.795204 2.404692 2.404867 1.390094 8 O 3.338928 4.372149 5.731704 4.195858 6.697791 9 Si 4.568952 5.262874 6.658480 4.714969 7.437920 10 H 2.413757 3.569695 4.911698 3.592364 5.956005 11 C 1.868602 2.891119 3.470500 3.868552 4.707246 12 C 1.865848 2.920751 3.219751 4.166729 4.569070 13 C 4.812210 4.838463 6.153234 3.875843 6.624107 14 C 5.349714 5.039621 6.250144 3.874845 6.508500 15 C 5.049910 4.913571 6.128104 3.953269 6.515287 16 C 6.024709 5.305801 6.328211 3.964771 6.294788 17 C 5.758176 5.183642 6.204457 4.039542 6.298441 18 C 6.209351 5.373616 6.304406 4.044987 6.185595 19 H 5.579915 5.392863 6.599388 4.328721 6.903231 20 H 5.058039 5.181967 6.392298 4.454559 6.914878 21 H 6.688225 5.825790 6.727239 4.468437 6.539069 22 H 6.253414 5.624233 6.516673 4.584139 6.543790 23 H 6.981359 5.934318 6.686218 4.593565 6.349772 24 H 2.423074 3.772122 4.237230 4.871626 5.564779 25 H 2.473970 2.885856 2.883261 4.108323 4.093271 26 C 2.708627 3.950683 4.240755 5.132241 5.553778 27 C 2.747978 3.695308 3.665920 5.045240 4.982812 28 H 5.708323 3.877840 3.385491 3.387225 2.147192 29 H 3.009341 2.154048 1.083576 3.386855 2.135365 30 H 2.873277 2.152576 3.388210 1.085280 3.858579 31 H 3.699363 4.725648 4.830334 5.897537 6.042760 32 H 3.018146 4.586881 5.081035 5.671667 6.434733 33 H 3.172515 3.573846 3.158192 4.957240 4.341371 34 H 2.455748 2.744480 2.999956 3.711255 4.073126 35 H 2.470809 3.556976 4.334053 4.240674 5.479940 36 H 4.993132 3.396610 2.141971 3.856209 1.082813 37 H 4.911182 3.393956 3.855330 2.140951 3.386742 38 H 3.700630 4.717057 4.611977 6.069483 5.885356 39 O 5.859501 6.529064 7.905260 5.905121 8.624259 40 H 5.988568 6.832963 8.189328 6.355040 8.992119 41 H 5.103630 5.980211 7.348862 5.564929 8.199213 6 7 8 9 10 6 C 0.000000 7 C 1.385989 0.000000 8 O 5.442279 6.577017 0.000000 9 Si 5.764654 7.055531 1.633872 0.000000 10 H 4.926460 5.963734 0.971170 2.287932 0.000000 11 C 5.007001 5.356390 3.975344 5.495462 3.307373 12 C 5.284153 5.449617 4.914300 6.123272 3.967432 13 C 4.587779 5.955922 2.923453 1.859321 3.181603 14 C 4.276690 5.653346 3.647061 2.848589 3.957400 15 C 4.534254 5.827671 3.837553 2.833430 3.828789 16 C 3.908213 5.217195 4.900920 4.145451 5.054053 17 C 4.186428 5.402752 5.046220 4.138051 4.954500 18 C 3.857661 5.081237 5.486671 4.657617 5.475869 19 H 4.774805 6.103944 3.579424 2.972145 4.057198 20 H 5.182304 6.390162 3.922488 2.949757 3.833409 21 H 4.174219 5.367782 5.642240 4.993345 5.830049 22 H 4.628466 5.684153 5.863080 4.980186 5.672996 23 H 4.088565 5.129298 6.531100 5.740590 6.471887 24 H 6.067521 6.360028 4.874381 6.022099 3.965251 25 H 5.038099 5.033492 5.604338 6.642185 4.634304 26 C 6.261654 6.441285 4.982563 6.543350 4.277813 27 C 6.072658 6.049013 5.703364 7.113627 4.840879 28 H 2.145134 1.082637 7.537685 7.908700 6.972253 29 H 3.856390 3.381371 6.201025 7.281848 5.327983 30 H 2.141847 3.383364 3.347064 3.674187 2.886179 31 H 6.924993 6.989807 5.806709 7.406670 5.187776 32 H 6.912012 7.240494 4.710652 6.276001 4.077987 33 H 5.785274 5.534697 6.321079 7.700572 5.456616 34 H 4.619384 4.772042 4.699292 6.128491 4.066719 35 H 5.404238 5.937550 3.446093 5.026591 3.009847 36 H 3.383990 2.147999 7.724541 8.509353 6.960293 37 H 1.082481 2.147866 5.693331 5.739616 5.328874 38 H 7.089076 7.013096 6.493431 7.897803 5.644030 39 O 6.836808 8.154767 2.612853 1.638543 3.526255 40 H 7.359228 8.625727 2.684416 2.243336 3.654637 41 H 6.650966 7.897164 2.555903 1.479010 2.958988 11 12 13 14 15 11 C 0.000000 12 C 2.697542 0.000000 13 C 5.978961 6.437309 0.000000 14 C 6.255933 7.103825 1.398398 0.000000 15 C 6.527368 6.428780 1.395847 2.398800 0.000000 16 C 7.012695 7.694704 2.423139 1.387210 2.772408 17 C 7.255341 7.072776 2.425343 2.776681 1.389340 18 C 7.478259 7.679298 2.799286 2.404902 2.401977 19 H 6.177662 7.413252 2.151732 1.084303 3.384498 20 H 6.662703 6.217064 2.151532 3.386617 1.085274 21 H 7.481355 8.391927 3.402579 2.145196 3.855343 22 H 7.879529 7.350625 3.403868 3.859326 2.147630 23 H 8.243679 8.365895 3.882352 3.386401 3.384454 24 H 3.339689 1.091250 6.545997 7.388922 6.487632 25 H 3.537171 1.090068 6.694339 7.344199 6.485365 26 C 1.529725 2.455776 7.212522 7.645163 7.650960 27 C 2.449680 1.533009 7.550763 8.069897 7.720428 28 H 6.384529 6.487699 6.660291 6.222338 6.479085 29 H 3.348551 2.786698 6.981462 7.173887 6.963753 30 H 4.058763 4.500306 2.809606 2.911806 3.042074 31 H 2.179953 3.431798 8.092892 8.414086 8.612129 32 H 2.160894 2.755455 7.195573 7.770121 7.657038 33 H 2.747171 2.169480 7.930177 8.302794 8.080661 34 H 1.091450 3.231956 6.355571 6.426290 6.898946 35 H 1.089278 3.601907 5.713163 5.932073 6.468114 36 H 5.397726 5.136405 7.701877 7.565067 7.555143 37 H 5.854198 6.236087 4.308285 3.778586 4.243539 38 H 3.425600 2.182845 8.440257 9.045620 8.553601 39 O 6.421185 7.491515 2.826521 3.246033 4.028289 40 H 6.305927 7.575735 3.669240 4.028757 4.886065 41 H 6.252803 6.342396 2.708159 3.979417 3.064451 16 17 18 19 20 16 C 0.000000 17 C 2.405705 0.000000 18 C 1.390416 1.387492 0.000000 19 H 2.140350 3.860947 3.384588 0.000000 20 H 3.857612 2.139472 3.380522 4.287658 0.000000 21 H 1.082943 3.386855 2.147441 2.463402 4.940534 22 H 3.387796 1.082647 2.145748 4.943591 2.461528 23 H 2.147680 2.144928 1.083068 4.277605 4.273926 24 H 8.083528 7.265275 8.026229 7.722436 6.108064 25 H 7.759753 6.947912 7.573688 7.775830 6.265246 26 C 8.431847 8.435829 8.800284 7.603632 7.616105 27 C 8.694429 8.368339 8.833484 8.218539 7.596622 28 H 5.574366 5.856809 5.371214 6.681349 7.103709 29 H 7.346832 7.138330 7.328238 7.479987 7.117100 30 H 3.238878 3.355730 3.446087 3.408807 3.607785 31 H 9.189221 9.370000 9.640271 8.276393 8.634773 32 H 8.686227 8.584129 9.060893 7.714820 7.512372 33 H 8.788331 8.575922 8.917552 8.453721 8.061294 34 H 7.018937 7.453629 7.509302 6.326019 7.162307 35 H 6.832631 7.303497 7.467296 5.691688 6.656174 36 H 7.290790 7.276852 7.141135 7.946609 7.929779 37 H 3.118460 3.666933 3.049704 4.334895 5.045406 38 H 9.697570 9.237242 9.786534 9.209475 8.328751 39 O 4.595668 5.182876 5.412466 2.895748 4.310464 40 H 5.397276 6.068952 6.280572 3.524463 5.109860 41 H 5.117750 4.445083 5.306030 4.307451 2.656668 21 22 23 24 25 21 H 0.000000 22 H 4.282127 0.000000 23 H 2.473443 2.472012 0.000000 24 H 8.868724 7.500095 8.774870 0.000000 25 H 8.458193 7.088523 8.151695 1.755253 0.000000 26 C 8.957504 8.961053 9.566330 2.896238 3.407988 27 C 9.277986 8.724893 9.507832 2.166795 2.210747 28 H 5.571681 6.065113 5.203378 7.402706 6.009637 29 H 7.769273 7.412875 7.736833 3.856480 2.424949 30 H 3.895474 4.065644 4.199088 5.016979 4.600104 31 H 9.627909 9.930125 10.382032 3.901799 4.287105 32 H 9.287078 9.113284 9.902687 2.775234 3.818078 33 H 9.281583 8.918040 9.497273 3.046477 2.440144 34 H 7.358641 8.081091 8.173593 4.083845 3.839747 35 H 7.266130 8.037286 8.302377 4.055393 4.501325 36 H 7.474715 7.449088 7.211874 6.157370 4.564615 37 H 3.270396 4.161354 3.151826 6.947560 6.014499 38 H 10.317313 9.532701 10.464746 2.406035 2.712368 39 O 5.214635 6.114860 6.460444 7.415124 8.099761 40 H 5.945266 7.001935 7.327894 7.471500 8.288555 41 H 6.076315 5.044652 6.357238 6.006330 6.811944 26 27 28 29 30 26 C 0.000000 27 C 1.527109 0.000000 28 H 7.463724 7.047238 0.000000 29 H 3.736132 2.920238 4.272703 0.000000 30 H 5.378497 5.478611 4.276889 4.291392 0.000000 31 H 1.091071 2.186459 7.957475 4.238956 6.203851 32 H 1.093829 2.154324 8.293047 4.640835 5.737082 33 H 2.147930 1.092778 6.460533 2.237829 5.579009 34 H 2.171053 2.819039 5.733243 2.899178 4.121985 35 H 2.196194 3.415912 6.943174 4.357730 4.196280 36 H 6.062831 5.359549 2.474562 2.453653 4.941356 37 H 7.183510 7.081649 2.478759 4.938853 2.454154 38 H 2.185203 1.091089 7.987638 3.768386 6.483121 39 O 7.511060 8.307826 8.942261 8.545201 4.863337 40 H 7.313047 8.250112 9.452749 8.746065 5.368971 41 H 7.063501 7.473939 8.768320 7.886892 4.580387 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.466121 3.047952 0.000000 34 H 2.456169 3.061226 2.676254 0.000000 35 H 2.647399 2.450771 3.797002 1.765325 0.000000 36 H 6.430706 7.011377 4.556309 4.676497 6.237804 37 H 7.853993 7.773858 6.840223 5.504151 6.113677 38 H 2.595348 2.475294 1.758283 3.840104 4.294027 39 O 8.240547 7.205475 8.882269 7.001590 5.727069 40 H 7.964955 6.934771 8.866272 6.932825 5.499869 41 H 8.008475 6.644309 8.180854 7.014791 5.898610 36 37 38 39 40 36 H 0.000000 37 H 4.283800 0.000000 38 H 6.156838 8.104678 0.000000 39 O 9.694583 6.680220 9.102112 0.000000 40 H 10.042115 7.289956 9.004519 0.960076 0.000000 41 H 9.248268 6.666754 8.116516 2.580011 3.088181 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3561144 0.1972349 0.1407756 Leave Link 202 at Fri Mar 2 22:06:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.4131147140 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027628055 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.4103519085 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3477 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 394.263 Ang**2 GePol: Cavity volume = 495.429 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147474587 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.3956044498 Hartrees. Leave Link 301 at Fri Mar 2 22:06:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40907 LenP2D= 88162. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 22:06:14 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:06:15 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 0.000056 0.000031 Rot= 1.000000 0.000010 -0.000008 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18732089853 Leave Link 401 at Fri Mar 2 22:06:22 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 1873 362. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 5.90D-15 for 2356 2326. E= -1403.72483773633 DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72483773633 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=7.11D-04 OVMax= 7.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1403.72485540104 Delta-E= -0.000017664709 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72485540104 IErMin= 2 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-01 0.110D+01 Coeff: -0.998D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=8.19D-05 DE=-1.77D-05 OVMax= 1.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 E= -1403.72485620706 Delta-E= -0.000000806019 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72485620706 IErMin= 3 ErrMin= 8.53D-06 ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.336D+00 0.707D+00 Coeff: -0.435D-01 0.336D+00 0.707D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=3.66D-05 DE=-8.06D-07 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.09D+00 9.58D-01 E= -1403.72485628375 Delta-E= -0.000000076692 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72485628375 IErMin= 4 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 8.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.926D-01 0.328D+00 0.763D+00 Coeff: 0.205D-02-0.926D-01 0.328D+00 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=1.56D-05 DE=-7.67D-08 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 1.09D+00 9.31D-01 E= -1403.72485630855 Delta-E= -0.000000024792 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72485630855 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-10 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.487D-01 0.928D-01 0.272D+00 0.681D+00 Coeff: 0.261D-02-0.487D-01 0.928D-01 0.272D+00 0.681D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=2.94D-06 DE=-2.48D-08 OVMax= 8.33D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.09D+00 1.11D+00 9.65D-01 9.62D-01 E= -1403.72485630916 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72485630916 IErMin= 6 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 8.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-03-0.902D-02-0.258D-02 0.143D-01 0.306D+00 0.690D+00 Coeff: 0.890D-03-0.902D-02-0.258D-02 0.143D-01 0.306D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.47D-06 DE=-6.13D-10 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.09D+00 1.11D+00 9.72D-01 1.05D+00 CP: 9.52D-01 E= -1403.72485630936 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72485630936 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04 0.391D-02-0.139D-01-0.351D-01 0.701D-02 0.244D+00 Coeff-Com: 0.794D+00 Coeff: -0.697D-04 0.391D-02-0.139D-01-0.351D-01 0.701D-02 0.244D+00 Coeff: 0.794D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=7.85D-07 DE=-2.07D-10 OVMax= 1.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 1.00D+00 1.09D+00 1.11D+00 9.82D-01 1.08D+00 CP: 1.04D+00 8.81D-01 E= -1403.72485630943 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72485630943 IErMin= 8 ErrMin= 3.72D-08 ErrMax= 3.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-04 0.252D-02-0.664D-02-0.185D-01-0.181D-01 0.726D-01 Coeff-Com: 0.383D+00 0.585D+00 Coeff: -0.926D-04 0.252D-02-0.664D-02-0.185D-01-0.181D-01 0.726D-01 Coeff: 0.383D+00 0.585D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=1.20D-07 DE=-6.32D-11 OVMax= 2.92D-07 Error on total polarization charges = 0.00949 SCF Done: E(RM062X) = -1403.72485631 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 KE= 1.398790690813D+03 PE=-6.851742593957D+03 EE= 2.273831442385D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 22:19:36 2018, MaxMem= 3087007744 cpu: 9464.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:19:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.48708121D+02 Leave Link 801 at Fri Mar 2 22:19:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:19:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:19:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:19:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:19:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40907 LenP2D= 88162. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 22:19:57 2018, MaxMem= 3087007744 cpu: 239.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:19:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:23:48 2018, MaxMem= 3087007744 cpu: 2758.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.51067965D+00-3.41574222D-01 4.05593464D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000257136 -0.000164314 0.000155959 2 6 -0.000038927 -0.000026874 0.000062861 3 6 -0.000011464 0.000006712 0.000031585 4 6 -0.000015469 -0.000025415 0.000096410 5 6 0.000045354 0.000039647 0.000029072 6 6 0.000033045 0.000005710 0.000099736 7 6 0.000063131 0.000038412 0.000070185 8 8 -0.000295201 -0.000029169 -0.000216088 9 14 -0.000072946 0.000049605 -0.000145576 10 1 0.000182740 0.000027419 0.000057117 11 6 0.000036365 -0.000020653 0.000064433 12 6 -0.000154881 0.000076960 0.000007659 13 6 0.000040124 -0.000002645 -0.000050883 14 6 0.000052088 -0.000018501 -0.000056862 15 6 0.000089502 -0.000030148 -0.000044821 16 6 0.000114212 -0.000046307 -0.000050619 17 6 0.000149375 -0.000059150 -0.000041133 18 6 0.000157460 -0.000070446 -0.000039334 19 1 0.000001870 0.000001711 -0.000004464 20 1 0.000006485 -0.000002314 -0.000001704 21 1 0.000008388 -0.000005311 -0.000003135 22 1 0.000012844 -0.000006430 -0.000002853 23 1 0.000015007 -0.000008484 -0.000007127 24 1 -0.000013964 -0.000003012 0.000007516 25 1 -0.000013231 0.000005241 -0.000005087 26 6 0.000009211 0.000034034 0.000041887 27 6 -0.000076546 0.000124885 -0.000003129 28 1 0.000005182 0.000004170 -0.000005317 29 1 -0.000002929 0.000000223 -0.000000430 30 1 -0.000004019 -0.000003658 0.000007221 31 1 0.000001510 0.000010354 0.000003636 32 1 -0.000002340 0.000001211 0.000001264 33 1 0.000009954 0.000006702 0.000008025 34 1 0.000018590 -0.000014592 0.000026241 35 1 -0.000023123 -0.000026037 -0.000004058 36 1 -0.000004781 0.000005166 -0.000004932 37 1 0.000005138 0.000000068 0.000005515 38 1 0.000000783 0.000018864 -0.000010107 39 8 -0.000078703 0.000076258 -0.000106786 40 1 0.000001672 0.000033425 0.000034196 41 1 0.000005631 -0.000003318 -0.000006073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295201 RMS 0.000066924 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:23:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 300 Point Number: 190 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.741399 -0.308652 -1.121572 2 6 1.827101 -0.425172 0.705017 3 6 2.998141 -0.723425 1.404087 4 6 0.650517 -0.225104 1.425049 5 6 2.991248 -0.824970 2.786286 6 6 0.639646 -0.337352 2.810278 7 6 1.808866 -0.635356 3.492248 8 8 -1.406942 -0.245032 -2.231682 9 14 -2.661161 0.708367 -1.798667 10 1 -0.498821 -0.018814 -1.972236 11 6 2.081478 -2.064540 -1.662753 12 6 3.443555 0.263609 -1.628102 13 6 -2.726163 1.063594 0.025247 14 6 -3.179250 0.104565 0.936560 15 6 -2.267724 2.284514 0.522817 16 6 -3.172126 0.358658 2.300282 17 6 -2.254195 2.543741 1.887692 18 6 -2.707801 1.579677 2.776487 19 1 -3.547518 -0.848285 0.573010 20 1 -1.918471 3.048763 -0.164035 21 1 -3.530180 -0.392122 2.993746 22 1 -1.894432 3.495972 2.256408 23 1 -2.702968 1.779485 3.840954 24 1 3.317656 0.926872 -2.485457 25 1 3.909218 0.848425 -0.834756 26 6 3.251460 -1.964313 -2.643138 27 6 4.245618 -0.978313 -2.033617 28 1 1.803470 -0.717124 4.571779 29 1 3.926611 -0.878605 0.867432 30 1 -0.268753 0.023389 0.904449 31 1 3.701263 -2.940774 -2.829246 32 1 2.897806 -1.578239 -3.603522 33 1 4.706920 -1.435345 -1.154705 34 1 2.356687 -2.663203 -0.792623 35 1 1.191130 -2.505683 -2.109071 36 1 3.908299 -1.053432 3.314780 37 1 -0.285969 -0.182898 3.349856 38 1 5.049751 -0.725635 -2.726437 39 8 -4.016689 -0.124257 -2.191230 40 1 -3.952539 -0.738412 -2.926379 41 1 -2.591529 2.002446 -2.511395 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11598 NET REACTION COORDINATE UP TO THIS POINT = 22.05347 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. Point Number191 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:23:48 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.738431 -0.310698 -1.119725 2 6 0 1.825890 -0.425951 0.706849 3 6 0 2.997792 -0.723245 1.404898 4 6 0 0.649989 -0.225801 1.427943 5 6 0 2.992397 -0.823830 2.787159 6 6 0 0.640628 -0.337134 2.813264 7 6 0 1.810661 -0.634218 3.494211 8 8 0 -1.409110 -0.244840 -2.235549 9 14 0 -2.662092 0.709205 -1.800587 10 1 0 -0.500825 -0.021974 -1.972274 11 6 0 2.082476 -2.065960 -1.660409 12 6 0 3.438853 0.265558 -1.627761 13 6 0 -2.724866 1.063335 0.023644 14 6 0 -3.177659 0.104050 0.934834 15 6 0 -2.264944 2.283586 0.521497 16 6 0 -3.168722 0.357199 2.298730 17 6 0 -2.249687 2.541905 1.886527 18 6 0 -2.702969 1.577570 2.775203 19 1 0 -3.547066 -0.848273 0.571061 20 1 0 -1.915893 3.048014 -0.165247 21 1 0 -3.526527 -0.393783 2.992117 22 1 0 -1.888849 3.493639 2.255484 23 1 0 -2.696785 1.776674 3.839805 24 1 0 3.310733 0.928368 -2.485117 25 1 0 3.903774 0.851526 -0.834844 26 6 0 3.251354 -1.963211 -2.641900 27 6 0 4.243628 -0.974498 -2.033728 28 1 0 1.806358 -0.715345 4.573778 29 1 0 3.925736 -0.878491 0.867346 30 1 0 -0.269889 0.022024 0.908077 31 1 0 3.703383 -2.938629 -2.827986 32 1 0 2.895931 -1.578412 -3.602146 33 1 0 4.707178 -1.430085 -1.155183 34 1 0 2.360205 -2.663522 -0.790172 35 1 0 1.192775 -2.509804 -2.105674 36 1 0 3.910046 -1.051639 3.314847 37 1 0 -0.284498 -0.182730 3.353680 38 1 0 5.046376 -0.719926 -2.727562 39 8 0 -4.018536 -0.122007 -2.193012 40 1 0 -3.953624 -0.738186 -2.926330 41 1 0 -2.592205 2.003674 -2.512522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832295 0.000000 3 C 2.851300 1.396069 0.000000 4 C 2.771737 1.393837 2.400033 0.000000 5 C 4.135152 2.418003 1.385926 2.773442 0.000000 6 C 4.083414 2.418619 2.772868 1.389819 2.401744 7 C 4.625829 2.795174 2.404669 2.404876 1.390099 8 O 3.340121 4.376726 5.736071 4.202550 6.703439 9 Si 4.568192 5.264770 6.660431 4.718848 7.441160 10 H 2.413393 3.571344 4.912982 3.595468 5.958001 11 C 1.868596 2.891258 3.469408 3.869899 4.706559 12 C 1.865906 2.920656 3.220138 4.166116 4.569202 13 C 4.807939 4.836748 6.152117 3.876026 6.624614 14 C 5.344265 5.036704 6.248325 3.873351 6.508584 15 C 5.044891 4.910282 6.125179 3.951646 6.513747 16 C 6.017647 5.300336 6.323937 3.959888 6.292280 17 C 5.751519 5.177851 6.199129 4.034677 6.294343 18 C 6.201778 5.366819 6.298425 4.038513 6.180943 19 H 5.575322 5.391238 6.598945 4.328624 6.904800 20 H 5.054311 5.179762 6.389997 4.454198 6.913696 21 H 6.680863 5.819953 6.722688 4.462975 6.536308 22 H 6.246773 5.617895 6.510366 4.578729 6.538332 23 H 6.973177 5.926345 6.678815 4.585617 6.343302 24 H 2.423163 3.771947 4.237686 4.870699 5.564929 25 H 2.473992 2.885544 2.883947 4.107061 4.093449 26 C 2.708644 3.950852 4.240093 5.133158 5.553371 27 C 2.748098 3.695554 3.665977 5.045588 4.982894 28 H 5.708269 3.877792 3.385465 3.387199 2.147199 29 H 3.009178 2.154044 1.083580 3.386856 2.135366 30 H 2.873332 2.152549 3.388214 1.085290 3.858618 31 H 3.699353 4.725843 4.829399 5.898778 6.042163 32 H 3.018165 4.587002 5.080569 5.672355 6.434432 33 H 3.172971 3.574530 3.158424 4.958187 4.341668 34 H 2.455807 2.744683 2.998253 3.713132 4.072030 35 H 2.471012 3.557185 4.332897 4.242374 5.479139 36 H 4.993029 3.396593 2.141951 3.856214 1.082788 37 H 4.911209 3.393908 3.855300 2.140931 3.386739 38 H 3.700691 4.717322 4.612368 6.069646 5.885726 39 O 5.859199 6.531378 7.907927 5.909080 8.628317 40 H 5.987157 6.833759 8.190356 6.357317 8.994359 41 H 5.103980 5.982223 7.350533 5.568631 8.201779 6 7 8 9 10 6 C 0.000000 7 C 1.385975 0.000000 8 O 5.449812 6.583972 0.000000 9 Si 5.769784 7.060113 1.633818 0.000000 10 H 4.929869 5.966596 0.971579 2.288051 0.000000 11 C 5.008144 5.356666 3.979753 5.498374 3.308864 12 C 5.283559 5.449330 4.912499 6.119495 3.965151 13 C 4.590190 5.957981 2.923438 1.859346 3.179299 14 C 4.278137 5.654979 3.647029 2.848605 3.953809 15 C 4.534613 5.827621 3.837537 2.833456 3.827090 16 C 3.906147 5.215970 4.900855 4.145478 5.050042 17 C 4.183494 5.399892 5.046189 4.138076 4.952003 18 C 3.853203 5.077582 5.486610 4.657637 5.472341 19 H 4.777605 6.107034 3.579392 2.972142 4.053506 20 H 5.183296 6.390437 3.922482 2.949776 3.833092 21 H 4.171376 5.366142 5.642175 4.993380 5.825658 22 H 4.624304 5.679791 5.863084 4.980230 5.670986 23 H 4.081703 5.123369 6.531045 5.740619 6.468202 24 H 6.066613 6.359580 4.869869 6.015917 3.961582 25 H 5.036836 5.032819 5.602743 6.638036 4.632196 26 C 6.262494 6.441559 4.983758 6.543582 4.277341 27 C 6.072987 6.049234 5.703207 7.111834 4.839515 28 H 2.145083 1.082619 7.545034 7.913844 6.975288 29 H 3.856371 3.381365 6.204036 7.282729 5.328368 30 H 2.141908 3.383406 3.354314 3.678548 2.889929 31 H 6.926179 6.990199 5.809050 7.408206 5.187917 32 H 6.912644 7.240690 4.709499 6.274586 4.076387 33 H 5.786186 5.535348 6.323051 7.700601 5.456529 34 H 4.621014 4.772421 4.706046 6.133490 4.069475 35 H 5.405674 5.937872 3.452062 5.031411 3.012536 36 H 3.383962 2.147982 7.729893 8.512417 6.962014 37 H 1.082474 2.147856 5.701587 5.745865 5.332769 38 H 7.089281 7.013391 6.491616 7.894440 5.641722 39 O 6.842287 8.160050 2.612663 1.638551 3.526050 40 H 7.362807 8.629087 2.682372 2.242831 3.653082 41 H 6.655417 7.900921 2.555825 1.478981 2.961248 11 12 13 14 15 11 C 0.000000 12 C 2.697554 0.000000 13 C 5.978216 6.430787 0.000000 14 C 6.254059 7.097267 1.398398 0.000000 15 C 6.525283 6.420673 1.395850 2.398806 0.000000 16 C 7.008678 7.686727 2.423150 1.387219 2.772425 17 C 7.251262 7.063388 2.425345 2.776686 1.389341 18 C 7.473315 7.670035 2.799285 2.404900 2.401981 19 H 6.176889 7.408002 2.151726 1.084303 3.384499 20 H 6.661471 6.209212 2.151527 3.386614 1.085268 21 H 7.476836 8.384182 3.402600 2.145218 3.855367 22 H 7.874946 7.340607 3.403882 3.859334 2.147647 23 H 8.237689 8.356064 3.882361 3.386408 3.384466 24 H 3.339874 1.091234 6.537626 7.380705 6.478003 25 H 3.537005 1.090059 6.687356 7.337382 6.476383 26 C 1.529758 2.455818 7.209737 7.641911 7.646692 27 C 2.449741 1.533040 7.546221 8.065428 7.714000 28 H 6.384785 6.487395 6.663289 6.225251 6.479975 29 H 3.346227 2.787735 6.979473 7.171344 6.960091 30 H 4.060840 4.499394 2.809531 2.909050 3.040452 31 H 2.179938 3.431811 8.091348 8.412221 8.608803 32 H 2.160962 2.755573 7.191561 7.765524 7.652064 33 H 2.747480 2.169605 7.927298 8.300144 8.075463 34 H 1.091571 3.231802 6.356863 6.426744 6.898286 35 H 1.089416 3.602208 5.713950 5.931072 6.467954 36 H 5.396483 5.136770 7.702415 7.565424 7.553611 37 H 5.855784 6.235308 4.312449 3.781988 4.245720 38 H 3.425686 2.182859 8.434534 9.040290 8.545927 39 O 6.425339 7.488816 2.827045 3.246783 4.028712 40 H 6.308728 7.572482 3.668469 4.027415 4.885719 41 H 6.256250 6.338573 2.708130 3.979396 3.064428 16 17 18 19 20 16 C 0.000000 17 C 2.405718 0.000000 18 C 1.390416 1.387498 0.000000 19 H 2.140362 3.860952 3.384591 0.000000 20 H 3.857623 2.139472 3.380524 4.287649 0.000000 21 H 1.082951 3.386874 2.147448 2.463431 4.940553 22 H 3.387802 1.082650 2.145744 4.943598 2.461555 23 H 2.147683 2.144941 1.083078 4.277617 4.273937 24 H 8.074328 7.254863 8.016049 7.715315 6.098551 25 H 7.751377 6.937458 7.563639 7.770515 6.256313 26 C 8.426832 8.429956 8.794094 7.601626 7.612268 27 C 8.688299 8.360420 8.825762 8.215581 7.590226 28 H 5.574730 5.855126 5.369019 6.685698 7.104674 29 H 7.342147 7.132580 7.322014 7.478734 7.113954 30 H 3.232567 3.350636 3.438860 3.407475 3.608043 31 H 9.185398 9.364931 9.634995 8.275997 8.631706 32 H 8.680262 8.577874 9.054197 7.711094 7.507979 33 H 8.783718 8.568937 8.910903 8.452867 8.055956 34 H 7.016773 7.450656 7.505630 6.328027 7.162206 35 H 6.829432 7.301231 7.463672 5.691369 6.657208 36 H 7.288777 7.272961 7.136941 7.948474 7.928416 37 H 3.118202 3.665806 3.046685 4.339385 5.047970 38 H 9.690802 9.228320 9.778101 9.205685 8.320819 39 O 4.596474 5.183425 5.413173 2.896524 4.310681 40 H 5.396035 6.068442 6.279676 3.522662 5.109915 41 H 5.117754 4.445069 5.306022 4.307417 2.656641 21 22 23 24 25 21 H 0.000000 22 H 4.282133 0.000000 23 H 2.473445 2.472003 0.000000 24 H 8.859814 7.489297 8.764391 0.000000 25 H 8.450195 7.077102 8.140984 1.755279 0.000000 26 C 8.952369 8.954511 9.559268 2.896435 3.407909 27 C 9.272090 8.716012 9.499299 2.166782 2.210698 28 H 5.571779 6.061732 5.198767 7.402225 6.008945 29 H 7.764394 7.406204 7.729373 3.857717 2.427116 30 H 3.888677 4.060622 4.190901 5.015584 4.598403 31 H 9.624003 9.924153 10.375725 3.901974 4.286962 32 H 9.280928 9.106682 9.895338 2.775565 3.818155 33 H 9.277279 8.909730 9.489567 3.046487 2.440046 34 H 7.356020 8.077197 8.168547 4.083873 3.839292 35 H 7.262012 8.034764 8.297668 4.055953 4.501451 36 H 7.472586 7.443721 7.205911 6.157856 4.565305 37 H 3.268948 4.158805 3.145586 6.946350 6.012906 38 H 10.310954 9.522722 10.455614 2.405849 2.712449 39 O 5.215506 6.115356 6.461184 7.409913 8.096628 40 H 5.943823 7.001631 7.326987 7.466121 8.284938 41 H 6.076332 5.044659 6.357241 6.000143 6.807334 26 27 28 29 30 26 C 0.000000 27 C 1.527100 0.000000 28 H 7.463993 7.047452 0.000000 29 H 3.734464 2.920018 4.272706 0.000000 30 H 5.379837 5.478970 4.276901 4.291370 0.000000 31 H 1.091054 2.186440 7.957877 4.236637 6.205685 32 H 1.093832 2.154283 8.293237 4.639693 5.738112 33 H 2.148016 1.092831 6.461161 2.237305 5.580041 34 H 2.171056 2.818957 5.733593 2.895616 4.124754 35 H 2.196372 3.416145 6.943461 4.355355 4.199075 36 H 6.061986 5.359523 2.474571 2.453668 4.941371 37 H 7.184661 7.082019 2.478709 4.938827 2.454203 38 H 2.185223 1.091154 7.987947 3.768865 6.483135 39 O 7.512845 8.307555 8.948234 8.546902 4.867223 40 H 7.313911 8.249092 9.456719 8.746198 5.371266 41 H 7.064000 7.471771 8.772461 7.887582 4.584821 31 32 33 34 35 31 H 0.000000 32 H 1.761106 0.000000 33 H 2.466085 3.047990 0.000000 34 H 2.456115 3.061318 2.676356 0.000000 35 H 2.647410 2.451053 3.797401 1.765523 0.000000 36 H 6.429451 7.010757 4.556294 4.674543 6.236334 37 H 7.855646 7.774740 6.841241 5.506386 6.115730 38 H 2.595450 2.475138 1.758339 3.840126 4.294258 39 O 8.244064 7.205320 8.884045 7.008252 5.732972 40 H 7.967520 6.933910 8.867084 6.937905 5.504319 41 H 8.010013 6.643663 8.180102 7.019656 5.904496 36 37 38 39 40 36 H 0.000000 37 H 4.283773 0.000000 38 H 6.157271 8.104833 0.000000 39 O 9.698616 6.686742 9.100324 0.000000 40 H 10.044294 7.294487 9.002213 0.960023 0.000000 41 H 9.250537 6.672196 8.112470 2.579733 3.089092 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3558522 0.1974252 0.1408278 Leave Link 202 at Fri Mar 2 22:23:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.5225178220 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027633697 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.5197544523 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.47% GePol: Cavity surface area = 394.259 Ang**2 GePol: Cavity volume = 495.440 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147459421 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.5050085102 Hartrees. Leave Link 301 at Fri Mar 2 22:23:49 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40913 LenP2D= 88172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 22:23:52 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:23:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000066 0.000046 0.000039 Rot= 1.000000 0.000011 -0.000007 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18728059510 Leave Link 401 at Fri Mar 2 22:23:59 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 6.48D-15 for 1213 248. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 6.49D-15 for 2387 2323. E= -1403.72485458211 DIIS: error= 9.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72485458211 IErMin= 1 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=7.33D-04 OVMax= 8.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1403.72487442436 Delta-E= -0.000019842253 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72487442436 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-01 0.109D+01 Coeff: -0.885D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.23D-04 DE=-1.98D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.08D+00 E= -1403.72487524852 Delta-E= -0.000000824155 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72487524852 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 5.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.518D+00 0.545D+00 Coeff: -0.628D-01 0.518D+00 0.545D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.19D-05 DE=-8.24D-07 OVMax= 9.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 1.09D+00 7.29D-01 E= -1403.72487549346 Delta-E= -0.000000244944 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72487549346 IErMin= 4 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-03-0.802D-01 0.143D+00 0.936D+00 Coeff: 0.790D-03-0.802D-01 0.143D+00 0.936D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.52D-05 DE=-2.45D-07 OVMax= 4.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.10D+00 8.54D-01 1.05D+00 E= -1403.72487551442 Delta-E= -0.000000020965 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72487551442 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.574D-01 0.387D-01 0.403D+00 0.612D+00 Coeff: 0.299D-02-0.574D-01 0.387D-01 0.403D+00 0.612D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=3.58D-06 DE=-2.10D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.10D+00 8.67D-01 1.09D+00 8.90D-01 E= -1403.72487551639 Delta-E= -0.000000001963 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72487551639 IErMin= 6 ErrMin= 5.34D-07 ErrMax= 5.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.140D-01-0.159D-02 0.483D-01 0.258D+00 0.708D+00 Coeff: 0.117D-02-0.140D-01-0.159D-02 0.483D-01 0.258D+00 0.708D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=1.46D-06 DE=-1.96D-09 OVMax= 4.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.10D+00 8.71D-01 1.10D+00 9.59D-01 CP: 9.58D-01 E= -1403.72487551657 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72487551657 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04 0.272D-02-0.537D-02-0.363D-01 0.672D-02 0.253D+00 Coeff-Com: 0.779D+00 Coeff: 0.130D-04 0.272D-02-0.537D-02-0.363D-01 0.672D-02 0.253D+00 Coeff: 0.779D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=7.71D-07 DE=-1.80D-10 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 1.10D+00 8.71D-01 1.10D+00 9.92D-01 CP: 1.05D+00 8.57D-01 E= -1403.72487551668 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72487551668 IErMin= 8 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.276D-02-0.268D-02-0.239D-01-0.221D-01 0.620D-01 Coeff-Com: 0.391D+00 0.593D+00 Coeff: -0.105D-03 0.276D-02-0.268D-02-0.239D-01-0.221D-01 0.620D-01 Coeff: 0.391D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=1.69D-07 DE=-1.10D-10 OVMax= 4.20D-07 Error on total polarization charges = 0.00949 SCF Done: E(RM062X) = -1403.72487552 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398789762408D+03 PE=-6.851958327900D+03 EE= 2.273938681464D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 22:37:16 2018, MaxMem= 3087007744 cpu: 9492.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:37:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49137793D+02 Leave Link 801 at Fri Mar 2 22:37:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:37:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:37:17 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:37:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:37:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40913 LenP2D= 88172. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 22:37:37 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:37:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:41:27 2018, MaxMem= 3087007744 cpu: 2753.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.51483945D+00-3.43440184D-01 4.10596205D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247546 -0.000176620 0.000155581 2 6 -0.000044282 -0.000023688 0.000058728 3 6 -0.000010813 0.000004488 0.000026661 4 6 -0.000019586 -0.000021132 0.000094996 5 6 0.000032858 0.000035708 0.000025743 6 6 0.000030301 0.000007636 0.000094276 7 6 0.000057303 0.000035589 0.000061504 8 8 0.000072575 0.000020893 -0.000099211 9 14 -0.000060482 0.000076056 -0.000149376 10 1 -0.000145511 -0.000035776 -0.000046951 11 6 0.000014290 -0.000087269 0.000089926 12 6 -0.000148835 0.000063823 0.000010434 13 6 0.000043345 -0.000007329 -0.000052247 14 6 0.000051129 -0.000015917 -0.000052985 15 6 0.000090711 -0.000032744 -0.000038610 16 6 0.000109150 -0.000048942 -0.000053847 17 6 0.000148729 -0.000059825 -0.000040993 18 6 0.000157025 -0.000070889 -0.000037602 19 1 0.000001055 0.000000719 -0.000004107 20 1 0.000006999 -0.000000379 -0.000005157 21 1 0.000010275 -0.000002354 -0.000006798 22 1 0.000013883 -0.000009069 -0.000004854 23 1 0.000016890 -0.000009492 -0.000012123 24 1 -0.000019127 0.000002690 0.000002786 25 1 -0.000015243 0.000009647 0.000000274 26 6 -0.000013467 0.000034215 0.000037426 27 6 -0.000040958 0.000128523 -0.000001988 28 1 0.000009177 0.000005251 0.000007315 29 1 -0.000002479 0.000000214 0.000000763 30 1 -0.000001398 -0.000003277 0.000011541 31 1 0.000007972 0.000000930 0.000002544 32 1 -0.000006755 -0.000002194 0.000005093 33 1 -0.000013041 0.000026541 -0.000020734 34 1 -0.000009046 0.000025461 -0.000031634 35 1 0.000050454 0.000017382 0.000028840 36 1 0.000009648 0.000004768 0.000002140 37 1 0.000004129 0.000000747 0.000010487 38 1 -0.000029291 0.000004362 0.000015485 39 8 -0.000091619 0.000106841 -0.000065411 40 1 -0.000013426 -0.000014223 -0.000016855 41 1 -0.000004990 0.000008635 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247546 RMS 0.000058554 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:41:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 300 Point Number: 191 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.738431 -0.310698 -1.119725 2 6 1.825890 -0.425951 0.706849 3 6 2.997792 -0.723245 1.404898 4 6 0.649989 -0.225801 1.427943 5 6 2.992397 -0.823830 2.787159 6 6 0.640628 -0.337134 2.813264 7 6 1.810661 -0.634218 3.494211 8 8 -1.409110 -0.244840 -2.235549 9 14 -2.662092 0.709205 -1.800587 10 1 -0.500825 -0.021974 -1.972274 11 6 2.082476 -2.065960 -1.660409 12 6 3.438853 0.265558 -1.627761 13 6 -2.724866 1.063335 0.023644 14 6 -3.177659 0.104050 0.934834 15 6 -2.264944 2.283586 0.521497 16 6 -3.168722 0.357199 2.298730 17 6 -2.249687 2.541905 1.886527 18 6 -2.702969 1.577570 2.775203 19 1 -3.547066 -0.848273 0.571061 20 1 -1.915893 3.048014 -0.165247 21 1 -3.526527 -0.393783 2.992117 22 1 -1.888849 3.493639 2.255484 23 1 -2.696785 1.776674 3.839805 24 1 3.310733 0.928368 -2.485117 25 1 3.903774 0.851526 -0.834844 26 6 3.251354 -1.963211 -2.641900 27 6 4.243628 -0.974498 -2.033728 28 1 1.806358 -0.715345 4.573778 29 1 3.925736 -0.878491 0.867346 30 1 -0.269889 0.022024 0.908077 31 1 3.703383 -2.938629 -2.827986 32 1 2.895931 -1.578412 -3.602146 33 1 4.707178 -1.430085 -1.155183 34 1 2.360205 -2.663522 -0.790172 35 1 1.192775 -2.509804 -2.105674 36 1 3.910046 -1.051639 3.314847 37 1 -0.284498 -0.182730 3.353680 38 1 5.046376 -0.719926 -2.727562 39 8 -4.018536 -0.122007 -2.193012 40 1 -3.953624 -0.738186 -2.926330 41 1 -2.592205 2.003674 -2.512522 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11628 NET REACTION COORDINATE UP TO THIS POINT = 22.16975 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. Point Number192 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:41:27 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.735460 -0.312654 -1.117868 2 6 0 1.824618 -0.426739 0.708693 3 6 0 2.997389 -0.723111 1.405700 4 6 0 0.649423 -0.226463 1.430899 5 6 0 2.993544 -0.822720 2.788030 6 6 0 0.641617 -0.336888 2.816314 7 6 0 1.812481 -0.633078 3.496211 8 8 0 -1.410973 -0.244943 -2.238716 9 14 0 -2.662907 0.709974 -1.802604 10 1 0 -0.503053 -0.024447 -1.973104 11 6 0 2.083277 -2.067217 -1.658255 12 6 0 3.434108 0.267592 -1.627448 13 6 0 -2.723606 1.063059 0.021914 14 6 0 -3.176121 0.103525 0.932980 15 6 0 -2.262100 2.282592 0.520067 16 6 0 -3.165302 0.355695 2.297045 17 6 0 -2.245022 2.539962 1.885258 18 6 0 -2.697995 1.575362 2.773806 19 1 0 -3.546722 -0.848253 0.568988 20 1 0 -1.913234 3.047198 -0.166578 21 1 0 -3.522845 -0.395491 2.990340 22 1 0 -1.882971 3.491142 2.254452 23 1 0 -2.690321 1.773705 3.838540 24 1 0 3.303654 0.929916 -2.484837 25 1 0 3.898264 0.854794 -0.834989 26 6 0 3.251179 -1.962124 -2.640618 27 6 0 4.241506 -0.970628 -2.033749 28 1 0 1.809378 -0.713450 4.575851 29 1 0 3.924808 -0.878405 0.867249 30 1 0 -0.271065 0.020761 0.911825 31 1 0 3.705527 -2.936528 -2.826476 32 1 0 2.894066 -1.578782 -3.600815 33 1 0 4.706889 -1.424676 -1.155469 34 1 0 2.362664 -2.663928 -0.788165 35 1 0 1.194400 -2.512897 -2.102904 36 1 0 3.911873 -1.049768 3.314891 37 1 0 -0.282973 -0.182471 3.357647 38 1 0 5.042989 -0.714481 -2.728346 39 8 0 -4.020495 -0.119614 -2.194701 40 1 0 -3.956515 -0.736875 -2.927298 41 1 0 -2.592649 2.004840 -2.513780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832290 0.000000 3 C 2.851199 1.396083 0.000000 4 C 2.771843 1.393835 2.400050 0.000000 5 C 4.135091 2.418022 1.385919 2.773487 0.000000 6 C 4.083487 2.418602 2.772844 1.389831 2.401748 7 C 4.625832 2.795171 2.404652 2.404902 1.390105 8 O 3.340798 4.380562 5.739693 4.208521 6.708336 9 Si 4.567304 5.266556 6.662274 4.722709 7.444360 10 H 2.413593 3.573783 4.915032 3.599478 5.960857 11 C 1.868552 2.891455 3.468435 3.871328 4.706039 12 C 1.865948 2.920634 3.220590 4.165579 4.569389 13 C 4.803640 4.835029 6.151020 3.876265 6.625206 14 C 5.338802 5.033774 6.246521 3.871899 6.508756 15 C 5.039704 4.906865 6.122159 3.949929 6.512174 16 C 6.010474 5.294750 6.319579 3.954901 6.289762 17 C 5.744599 5.171807 6.193585 4.029561 6.290087 18 C 6.193969 5.359769 6.292225 4.031771 6.176132 19 H 5.570799 5.389665 6.598571 4.328643 6.906510 20 H 5.050399 5.177439 6.387606 4.453762 6.912484 21 H 6.673381 5.813971 6.718026 4.457382 6.533512 22 H 6.239747 5.611183 6.503708 4.572947 6.532572 23 H 6.964654 5.917987 6.671045 4.577259 6.336506 24 H 2.423183 3.771828 4.238227 4.869819 5.565161 25 H 2.474000 2.885358 2.884796 4.105891 4.093756 26 C 2.708675 3.950995 4.239369 5.134092 5.552912 27 C 2.748096 3.695693 3.665911 5.045852 4.982854 28 H 5.708286 3.877802 3.385457 3.387237 2.147206 29 H 3.008988 2.154052 1.083582 3.386868 2.135357 30 H 2.873493 2.152535 3.388222 1.085290 3.858662 31 H 3.699354 4.725915 4.828249 5.899955 6.041339 32 H 3.018356 4.587241 5.080161 5.673212 6.434194 33 H 3.172916 3.574697 3.158190 4.958633 4.341553 34 H 2.455724 2.745013 2.997114 3.714927 4.071514 35 H 2.470650 3.557289 4.331790 4.244118 5.478581 36 H 4.992941 3.396625 2.141960 3.856272 1.082803 37 H 4.911339 3.393901 3.855277 2.140947 3.386730 38 H 3.700655 4.717408 4.612471 6.069670 5.885774 39 O 5.858998 6.533711 7.910613 5.913081 8.632422 40 H 5.987703 6.836528 8.193403 6.361530 8.998648 41 H 5.104104 5.984075 7.352045 5.572273 8.204256 6 7 8 9 10 6 C 0.000000 7 C 1.385969 0.000000 8 O 5.456639 6.590197 0.000000 9 Si 5.774963 7.064724 1.633829 0.000000 10 H 4.934208 5.970388 0.971333 2.287666 0.000000 11 C 5.009410 5.357108 3.983391 5.500899 3.310761 12 C 5.283032 5.449106 4.910311 6.115552 3.963079 13 C 4.592738 5.960176 2.923067 1.859360 3.177046 14 C 4.279724 5.656756 3.646482 2.848611 3.950569 15 C 4.534975 5.827587 3.837152 2.833474 3.825256 16 C 3.904093 5.214786 4.900160 4.145484 5.046410 17 C 4.180408 5.396914 5.045641 4.138092 4.949506 18 C 3.848572 5.073802 5.485920 4.657645 5.469033 19 H 4.780602 6.110319 3.578912 2.972145 4.050285 20 H 5.184298 6.390728 3.922272 2.949782 3.832383 21 H 4.168509 5.364519 5.641427 4.993381 5.821735 22 H 4.619853 5.675166 5.862566 4.980251 5.668842 23 H 4.074476 5.117130 6.530292 5.740625 6.464727 24 H 6.065759 6.359204 4.865037 6.009465 3.957739 25 H 5.035661 5.032251 5.600703 6.633719 4.630331 26 C 6.263331 6.441807 4.984566 6.543606 4.277198 27 C 6.073215 6.049344 5.702556 7.109765 4.838364 28 H 2.145095 1.082632 7.551720 7.919100 6.979317 29 H 3.856350 3.381353 6.206356 7.283478 5.329428 30 H 2.141956 3.383447 3.360938 3.682940 2.894595 31 H 6.927247 6.990413 5.811081 7.409605 5.188507 32 H 6.913420 7.240991 4.708270 6.273111 4.075023 33 H 5.786603 5.535553 6.324036 7.699961 5.456432 34 H 4.622704 4.773147 4.711256 6.137481 4.072257 35 H 5.407337 5.938504 3.456881 5.035463 3.015058 36 H 3.383984 2.148011 7.734532 8.515466 6.964606 37 H 1.082475 2.147830 5.709253 5.752281 5.337632 38 H 7.089281 7.013409 6.489517 7.890938 5.639602 39 O 6.847830 8.165399 2.612901 1.638597 3.525701 40 H 7.368303 8.634441 2.682522 2.243152 3.653005 41 H 6.659885 7.904667 2.556080 1.478982 2.962558 11 12 13 14 15 11 C 0.000000 12 C 2.697596 0.000000 13 C 5.977267 6.424220 0.000000 14 C 6.252031 7.090686 1.398397 0.000000 15 C 6.522900 6.412397 1.395853 2.398804 0.000000 16 C 7.004462 7.678647 2.423155 1.387221 2.772428 17 C 7.246844 7.053742 2.425352 2.776689 1.389344 18 C 7.468072 7.660547 2.799289 2.404901 2.401982 19 H 6.176033 7.402799 2.151726 1.084305 3.384500 20 H 6.659913 6.201163 2.151521 3.386609 1.085271 21 H 7.472129 8.376326 3.402603 2.145220 3.855367 22 H 7.869927 7.330194 3.403892 3.859336 2.147656 23 H 8.231323 8.345899 3.882365 3.386411 3.384464 24 H 3.339965 1.091241 6.529119 7.372373 6.468138 25 H 3.536961 1.090064 6.680331 7.330556 6.467216 26 C 1.529731 2.455933 7.206862 7.638566 7.642237 27 C 2.449786 1.533023 7.541513 8.060798 7.707289 28 H 6.385278 6.487149 6.666503 6.228415 6.480940 29 H 3.344051 2.788837 6.977484 7.168800 6.956311 30 H 4.062990 4.498571 2.809499 2.906312 3.038680 31 H 2.179940 3.431869 8.089733 8.410262 8.605297 32 H 2.160900 2.755888 7.187609 7.760968 7.647086 33 H 2.747542 2.169448 7.923844 8.296919 8.069576 34 H 1.091411 3.232058 6.357422 6.426452 6.896955 35 H 1.089241 3.601870 5.714287 5.929900 6.467154 36 H 5.395474 5.137160 7.703071 7.565926 7.552059 37 H 5.857532 6.234614 4.316845 3.785646 4.247980 38 H 3.425621 2.182874 8.428735 9.034833 8.538089 39 O 6.429384 7.486175 2.827370 3.247329 4.028959 40 H 6.313428 7.570989 3.668471 4.027038 4.885954 41 H 6.259222 6.334462 2.708107 3.979396 3.064415 16 17 18 19 20 16 C 0.000000 17 C 2.405723 0.000000 18 C 1.390419 1.387500 0.000000 19 H 2.140364 3.860957 3.384594 0.000000 20 H 3.857629 2.139486 3.380534 4.287643 0.000000 21 H 1.082948 3.386875 2.147447 2.463435 4.940556 22 H 3.387804 1.082649 2.145741 4.943603 2.461583 23 H 2.147688 2.144936 1.083077 4.277623 4.273946 24 H 8.064957 7.244155 8.005605 7.708138 6.088771 25 H 7.742914 6.926724 7.553361 7.765266 6.247153 26 C 8.421641 8.423808 8.787631 7.599588 7.608242 27 C 8.681919 8.352119 8.817671 8.212534 7.583540 28 H 5.575254 5.853387 5.366789 6.690361 7.105698 29 H 7.337369 7.126596 7.315562 7.477542 7.110689 30 H 3.226085 3.345213 3.431289 3.406267 3.608185 31 H 9.181367 9.359562 9.629403 8.275578 8.628471 32 H 8.674267 8.571538 9.047406 7.707443 7.503587 33 H 8.778437 8.561158 8.903467 8.451515 8.049943 34 H 7.013920 7.447042 7.501299 6.329249 7.161470 35 H 6.826081 7.298386 7.459685 5.691070 6.657432 36 H 7.286819 7.268931 7.132631 7.950549 7.927018 37 H 3.118064 3.664588 3.043547 4.344186 5.050611 38 H 9.683794 9.219102 9.769334 9.201817 8.312757 39 O 4.597071 5.183793 5.413688 2.897129 4.310747 40 H 5.395692 6.068572 6.279563 3.521981 5.110361 41 H 5.117778 4.445079 5.306045 4.307419 2.656590 21 22 23 24 25 21 H 0.000000 22 H 4.282129 0.000000 23 H 2.473449 2.471990 0.000000 24 H 8.850727 7.478089 8.753560 0.000000 25 H 8.442111 7.065243 8.129928 1.755335 0.000000 26 C 8.947035 8.947587 9.551823 2.896708 3.407938 27 C 9.265927 8.706622 9.490277 2.166821 2.210658 28 H 5.572032 6.058128 5.193925 7.401812 6.008330 29 H 7.759398 7.399160 7.721540 3.859059 2.429465 30 H 3.881696 4.055174 4.182257 5.014229 4.596769 31 H 9.619854 9.917766 10.368973 3.902257 4.286875 32 H 9.274711 9.099910 9.887798 2.776101 3.818442 33 H 9.272296 8.900509 9.480953 3.046373 2.439788 34 H 7.352696 8.072659 8.162821 4.084100 3.839488 35 H 7.257889 8.031516 8.292573 4.055587 4.501093 36 H 7.470505 7.438051 7.199664 6.158402 4.566076 37 H 3.267578 4.156015 3.138982 6.945208 6.011394 38 H 10.304302 9.512332 10.446010 2.405956 2.712530 39 O 5.216169 6.115680 6.461735 7.404651 8.093519 40 H 5.943321 7.001875 7.326856 7.462173 8.283039 41 H 6.076364 5.044678 6.357274 5.993554 6.802418 26 27 28 29 30 26 C 0.000000 27 C 1.527122 0.000000 28 H 7.464275 7.047567 0.000000 29 H 3.732741 2.919691 4.272702 0.000000 30 H 5.381253 5.479284 4.276960 4.291367 0.000000 31 H 1.091073 2.186425 7.958134 4.234095 6.207555 32 H 1.093828 2.154330 8.293564 4.638594 5.739383 33 H 2.147932 1.092757 6.461380 2.236392 5.580593 34 H 2.171075 2.819360 5.734384 2.892885 4.127233 35 H 2.196093 3.415879 6.944204 4.352987 4.201857 36 H 6.061105 5.359372 2.474594 2.453667 4.941429 37 H 7.185859 7.082319 2.478687 4.938807 2.454279 38 H 2.185153 1.091078 7.987961 3.769019 6.483101 39 O 7.514714 8.307273 8.954353 8.548634 4.871185 40 H 7.316712 8.249886 9.462733 8.748364 5.375447 41 H 7.064221 7.469237 8.776662 7.888073 4.589237 31 32 33 34 35 31 H 0.000000 32 H 1.761121 0.000000 33 H 2.465905 3.047916 0.000000 34 H 2.456074 3.061197 2.676947 0.000000 35 H 2.647410 2.450546 3.797293 1.765273 0.000000 36 H 6.427972 7.010190 4.555954 4.673396 6.235215 37 H 7.857247 7.775825 6.841783 5.508610 6.118099 38 H 2.595367 2.475093 1.758204 3.840415 4.293846 39 O 8.247761 7.205379 8.885405 7.014030 5.738585 40 H 7.972172 6.934904 8.869443 6.944167 5.510518 41 H 8.011362 6.642893 8.178620 7.023551 5.909357 36 37 38 39 40 36 H 0.000000 37 H 4.283779 0.000000 38 H 6.157316 8.104826 0.000000 39 O 9.702745 6.693400 9.098648 0.000000 40 H 10.048600 7.300878 9.001731 0.960106 0.000000 41 H 9.252720 6.677768 8.108249 2.579508 3.090005 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3556036 0.1976235 0.1408856 Leave Link 202 at Fri Mar 2 22:41:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.6552218326 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027639444 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.6524578882 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.70D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.47% GePol: Cavity surface area = 394.232 Ang**2 GePol: Cavity volume = 495.436 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147442102 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.6377136780 Hartrees. Leave Link 301 at Fri Mar 2 22:41:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40917 LenP2D= 88178. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 22:41:31 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:41:31 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000050 0.000060 0.000024 Rot= 1.000000 0.000009 -0.000006 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18730885377 Leave Link 401 at Fri Mar 2 22:41:38 2018, MaxMem= 3087007744 cpu: 85.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1820 126. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 787. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 2355 2325. E= -1403.72487661789 DIIS: error= 9.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72487661789 IErMin= 1 ErrMin= 9.57D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.89D-04 OVMax= 7.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1403.72489370525 Delta-E= -0.000017087360 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72489370525 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-01 0.110D+01 Coeff: -0.981D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=9.56D-05 DE=-1.71D-05 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 E= -1403.72489449090 Delta-E= -0.000000785645 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72489449090 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.384D+00 0.664D+00 Coeff: -0.483D-01 0.384D+00 0.664D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=3.90D-05 DE=-7.86D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.09D+00 8.75D-01 E= -1403.72489458724 Delta-E= -0.000000096337 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72489458724 IErMin= 4 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.970D-01 0.275D+00 0.820D+00 Coeff: 0.271D-02-0.970D-01 0.275D+00 0.820D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.46D-05 DE=-9.63D-08 OVMax= 2.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.09D+00 1.03D+00 9.59D-01 E= -1403.72489460908 Delta-E= -0.000000021839 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72489460908 IErMin= 5 ErrMin= 9.73D-07 ErrMax= 9.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.527D-01 0.866D-01 0.317D+00 0.646D+00 Coeff: 0.280D-02-0.527D-01 0.866D-01 0.317D+00 0.646D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=2.91D-06 DE=-2.18D-08 OVMax= 8.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 1.00D+00 1.09D+00 1.04D+00 9.99D-01 9.39D-01 E= -1403.72489461002 Delta-E= -0.000000000948 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72489461002 IErMin= 6 ErrMin= 4.64D-07 ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-03-0.864D-02-0.306D-02 0.110D-01 0.291D+00 0.708D+00 Coeff: 0.861D-03-0.864D-02-0.306D-02 0.110D-01 0.291D+00 0.708D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.45D-06 DE=-9.48D-10 OVMax= 4.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.09D+00 1.04D+00 1.00D+00 1.04D+00 CP: 9.42D-01 E= -1403.72489461020 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72489461020 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.416D-02-0.124D-01-0.399D-01 0.155D-01 0.257D+00 Coeff-Com: 0.775D+00 Coeff: -0.745D-04 0.416D-02-0.124D-01-0.399D-01 0.155D-01 0.257D+00 Coeff: 0.775D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=6.72D-07 DE=-1.81D-10 OVMax= 1.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.42D-09 CP: 1.00D+00 1.09D+00 1.04D+00 1.01D+00 1.07D+00 CP: 1.03D+00 9.31D-01 E= -1403.72489461022 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72489461022 IErMin= 8 ErrMin= 3.65D-08 ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-04 0.259D-02-0.573D-02-0.202D-01-0.133D-01 0.735D-01 Coeff-Com: 0.366D+00 0.597D+00 Coeff: -0.937D-04 0.259D-02-0.573D-02-0.202D-01-0.133D-01 0.735D-01 Coeff: 0.366D+00 0.597D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=1.38D-07 DE=-1.41D-11 OVMax= 2.92D-07 Error on total polarization charges = 0.00949 SCF Done: E(RM062X) = -1403.72489461 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 KE= 1.398790430995D+03 PE=-6.852223503369D+03 EE= 2.274070464086D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 9437.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49486416D+02 Leave Link 801 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:54:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:54:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40917 LenP2D= 88178. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Fri Mar 2 22:55:11 2018, MaxMem= 3087007744 cpu: 237.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:55:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:59:01 2018, MaxMem= 3087007744 cpu: 2756.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.51601333D+00-3.44293693D-01 4.12746290D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247585 -0.000147087 0.000151541 2 6 -0.000039028 -0.000025055 0.000061692 3 6 -0.000012170 0.000003151 0.000029383 4 6 -0.000015333 -0.000020788 0.000096469 5 6 0.000039273 0.000034836 0.000027928 6 6 0.000032041 0.000009167 0.000096719 7 6 0.000060169 0.000036503 0.000066853 8 8 -0.000170683 -0.000017898 -0.000175271 9 14 -0.000072079 0.000047032 -0.000152755 10 1 0.000081862 0.000014364 0.000025857 11 6 0.000040153 0.000006534 0.000054375 12 6 -0.000155921 0.000069333 0.000007594 13 6 0.000038641 -0.000004018 -0.000050048 14 6 0.000046767 -0.000016437 -0.000053138 15 6 0.000090108 -0.000032776 -0.000040892 16 6 0.000109270 -0.000046830 -0.000055701 17 6 0.000151495 -0.000062245 -0.000044830 18 6 0.000158277 -0.000073675 -0.000042394 19 1 0.000001251 0.000001923 -0.000003973 20 1 0.000007117 -0.000001793 -0.000003005 21 1 0.000008845 -0.000004437 -0.000005149 22 1 0.000013920 -0.000008773 -0.000004702 23 1 0.000015883 -0.000009350 -0.000009947 24 1 -0.000016055 -0.000000701 0.000006412 25 1 -0.000014458 0.000006501 -0.000002567 26 6 0.000004809 0.000038476 0.000040122 27 6 -0.000087438 0.000113845 -0.000001607 28 1 0.000006278 0.000004411 -0.000000922 29 1 -0.000003556 -0.000000108 0.000000541 30 1 -0.000003524 -0.000002396 0.000008769 31 1 0.000001990 0.000010088 0.000004264 32 1 -0.000002195 -0.000000257 0.000005092 33 1 0.000011500 0.000006994 0.000010604 34 1 0.000029701 -0.000027564 0.000045686 35 1 -0.000045956 -0.000042540 -0.000012088 36 1 -0.000000492 0.000004502 -0.000002241 37 1 0.000004974 0.000000909 0.000007700 38 1 0.000004901 0.000023705 -0.000016918 39 8 -0.000071491 0.000057032 -0.000118384 40 1 -0.000001884 0.000054813 0.000053038 41 1 0.000000622 0.000000611 -0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247585 RMS 0.000059803 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:59:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 300 Point Number: 192 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.735460 -0.312654 -1.117868 2 6 1.824618 -0.426739 0.708693 3 6 2.997389 -0.723111 1.405700 4 6 0.649423 -0.226463 1.430899 5 6 2.993544 -0.822720 2.788030 6 6 0.641617 -0.336888 2.816314 7 6 1.812481 -0.633078 3.496211 8 8 -1.410973 -0.244943 -2.238716 9 14 -2.662907 0.709974 -1.802604 10 1 -0.503053 -0.024447 -1.973104 11 6 2.083277 -2.067217 -1.658255 12 6 3.434108 0.267592 -1.627448 13 6 -2.723606 1.063059 0.021914 14 6 -3.176121 0.103525 0.932980 15 6 -2.262100 2.282592 0.520067 16 6 -3.165302 0.355695 2.297045 17 6 -2.245022 2.539962 1.885258 18 6 -2.697995 1.575362 2.773806 19 1 -3.546722 -0.848253 0.568988 20 1 -1.913234 3.047198 -0.166578 21 1 -3.522845 -0.395491 2.990340 22 1 -1.882971 3.491142 2.254452 23 1 -2.690321 1.773705 3.838540 24 1 3.303654 0.929916 -2.484837 25 1 3.898264 0.854794 -0.834989 26 6 3.251179 -1.962124 -2.640618 27 6 4.241506 -0.970628 -2.033749 28 1 1.809378 -0.713450 4.575851 29 1 3.924808 -0.878405 0.867249 30 1 -0.271065 0.020761 0.911825 31 1 3.705527 -2.936528 -2.826476 32 1 2.894066 -1.578782 -3.600815 33 1 4.706889 -1.424676 -1.155469 34 1 2.362664 -2.663928 -0.788165 35 1 1.194400 -2.512897 -2.102904 36 1 3.911873 -1.049768 3.314891 37 1 -0.282973 -0.182471 3.357647 38 1 5.042989 -0.714481 -2.728346 39 8 -4.020495 -0.119614 -2.194701 40 1 -3.956515 -0.736875 -2.927298 41 1 -2.592649 2.004840 -2.513780 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11632 NET REACTION COORDINATE UP TO THIS POINT = 22.28607 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. Point Number193 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:59:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.732470 -0.314590 -1.116020 2 6 0 1.823368 -0.427428 0.710537 3 6 0 2.996966 -0.723030 1.406494 4 6 0 0.648891 -0.226971 1.433830 5 6 0 2.994623 -0.821729 2.788876 6 6 0 0.642593 -0.336552 2.819323 7 6 0 1.814238 -0.631983 3.498169 8 8 0 -1.412872 -0.244782 -2.242264 9 14 0 -2.663743 0.710762 -1.804554 10 1 0 -0.505022 -0.027096 -1.973361 11 6 0 2.084263 -2.068596 -1.655694 12 6 0 3.429386 0.269522 -1.627081 13 6 0 -2.722363 1.062777 0.020250 14 6 0 -3.174676 0.103019 0.931175 15 6 0 -2.259231 2.281577 0.518688 16 6 0 -3.161994 0.354218 2.295400 17 6 0 -2.240350 2.538001 1.884023 18 6 0 -2.693082 1.573159 2.772434 19 1 0 -3.546516 -0.848189 0.566955 20 1 0 -1.910500 3.046340 -0.167850 21 1 0 -3.519366 -0.397136 2.988598 22 1 0 -1.877092 3.488625 2.253455 23 1 0 -2.683993 1.770767 3.837285 24 1 0 3.296742 0.931513 -2.484358 25 1 0 3.892838 0.857738 -0.834988 26 6 0 3.250859 -1.960977 -2.639414 27 6 0 4.239406 -0.966815 -2.034039 28 1 0 1.812240 -0.711739 4.577842 29 1 0 3.923833 -0.878494 0.867136 30 1 0 -0.272173 0.019743 0.915532 31 1 0 3.707391 -2.934334 -2.825323 32 1 0 2.891828 -1.578892 -3.599405 33 1 0 4.707247 -1.419425 -1.156239 34 1 0 2.366694 -2.663962 -0.785372 35 1 0 1.195931 -2.517417 -2.098880 36 1 0 3.913538 -1.048228 3.314911 37 1 0 -0.281475 -0.182091 3.361519 38 1 0 5.039344 -0.708688 -2.729832 39 8 0 -4.022268 -0.117414 -2.196386 40 1 0 -3.958259 -0.735487 -2.928154 41 1 0 -2.593239 2.006003 -2.514990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832294 0.000000 3 C 2.851114 1.396091 0.000000 4 C 2.771922 1.393819 2.400058 0.000000 5 C 4.135025 2.418017 1.385903 2.773508 0.000000 6 C 4.083532 2.418567 2.772818 1.389834 2.401742 7 C 4.625814 2.795142 2.404629 2.404904 1.390111 8 O 3.341628 4.384706 5.743590 4.214837 6.713513 9 Si 4.566412 5.268333 6.664099 4.726523 7.447499 10 H 2.413308 3.575608 4.916468 3.602834 5.963041 11 C 1.868568 2.891461 3.467070 3.872601 4.705065 12 C 1.865984 2.920529 3.220982 4.164953 4.569522 13 C 4.799352 4.833309 6.149919 3.876469 6.625751 14 C 5.333431 5.030955 6.244794 3.870559 6.508953 15 C 5.034484 4.903380 6.119107 3.948098 6.510549 16 C 6.003404 5.289291 6.315331 3.950054 6.287312 17 C 5.737667 5.165718 6.188039 4.024358 6.285816 18 C 6.186209 5.352765 6.286090 4.025061 6.171365 19 H 5.566401 5.388257 6.598307 4.328837 6.908266 20 H 5.046395 5.174978 6.385133 4.453136 6.911180 21 H 6.666069 5.808209 6.713557 4.452037 6.530867 22 H 6.232715 5.604415 6.497062 4.567059 6.526824 23 H 6.956226 5.909731 6.663412 4.568990 6.329840 24 H 2.423236 3.771592 4.238645 4.868819 5.565262 25 H 2.473969 2.884962 2.885422 4.104549 4.093873 26 C 2.708658 3.951161 4.238673 5.135010 5.552466 27 C 2.748252 3.696062 3.666109 5.046314 4.983076 28 H 5.708252 3.877757 3.385432 3.387210 2.147213 29 H 3.008815 2.154051 1.083586 3.386867 2.135354 30 H 2.873600 2.152506 3.388219 1.085293 3.858685 31 H 3.699337 4.726142 4.827302 5.901238 6.040726 32 H 3.018240 4.587273 5.079624 5.673792 6.433817 33 H 3.173574 3.575705 3.158738 4.959904 4.342148 34 H 2.455833 2.745001 2.994785 3.716804 4.069812 35 H 2.471100 3.557324 4.330265 4.245637 5.477299 36 H 4.992838 3.396612 2.141942 3.856274 1.082784 37 H 4.911404 3.393857 3.855245 2.140931 3.386721 38 H 3.700692 4.717811 4.613101 6.069942 5.886408 39 O 5.858590 6.535883 7.913101 5.916942 8.636299 40 H 5.987102 6.838289 8.195395 6.364851 9.001914 41 H 5.104314 5.985986 7.353642 5.575909 8.206782 6 7 8 9 10 6 C 0.000000 7 C 1.385951 0.000000 8 O 5.463792 6.596721 0.000000 9 Si 5.780050 7.069240 1.633809 0.000000 10 H 4.937874 5.973482 0.971539 2.287577 0.000000 11 C 5.010406 5.357152 3.987520 5.503685 3.312556 12 C 5.282429 5.448817 4.908199 6.111662 3.960739 13 C 4.595200 5.962288 2.922918 1.859371 3.174730 14 C 4.281341 5.658529 3.646318 2.848617 3.947190 15 C 4.535208 5.827460 3.836883 2.833469 3.823288 16 C 3.902120 5.213648 4.899860 4.145480 5.042541 17 C 4.177225 5.393880 5.045280 4.138075 4.946766 18 C 3.843947 5.070037 5.485531 4.657619 5.465436 19 H 4.783678 6.113628 3.578861 2.972149 4.046984 20 H 5.185118 6.390886 3.922029 2.949763 3.831612 21 H 4.165841 5.363035 5.641139 4.993380 5.817580 22 H 4.615301 5.670505 5.862194 4.980240 5.666467 23 H 4.067336 5.110997 6.529863 5.740590 6.460947 24 H 6.064778 6.358693 4.860323 6.003187 3.953917 25 H 5.034324 5.031511 5.598798 6.629512 4.628174 26 C 6.264153 6.442052 4.985322 6.543523 4.276699 27 C 6.073666 6.049701 5.702011 7.107770 4.836977 28 H 2.145046 1.082616 7.558653 7.924198 6.982599 29 H 3.856328 3.381345 6.208895 7.284218 5.329920 30 H 2.142001 3.383471 3.367914 3.687273 2.898640 31 H 6.928454 6.990808 5.812980 7.410806 5.188669 32 H 6.913938 7.241091 4.706604 6.271234 4.073165 33 H 5.787842 5.536522 6.325748 7.699968 5.456556 34 H 4.624196 4.773141 4.718060 6.142703 4.075675 35 H 5.408426 5.938360 3.462843 5.040322 3.018392 36 H 3.383958 2.148001 7.739404 8.518428 6.966506 37 H 1.082469 2.147810 5.717200 5.758533 5.341811 38 H 7.089642 7.013928 6.487219 7.887238 5.637092 39 O 6.853196 8.170528 2.612906 1.638596 3.525467 40 H 7.372957 8.638870 2.681461 2.242740 3.652164 41 H 6.664314 7.908407 2.556106 1.478966 2.964373 11 12 13 14 15 11 C 0.000000 12 C 2.697587 0.000000 13 C 5.976449 6.417708 0.000000 14 C 6.250140 7.084211 1.398394 0.000000 15 C 6.520574 6.404144 1.395853 2.398812 0.000000 16 C 7.000313 7.670680 2.423147 1.387218 2.772436 17 C 7.242417 7.044129 2.425340 2.776692 1.389334 18 C 7.462823 7.651132 2.799261 2.404886 2.401969 19 H 6.175373 7.397722 2.151721 1.084305 3.384504 20 H 6.658407 6.193097 2.151517 3.386611 1.085269 21 H 7.467522 8.368637 3.402595 2.145217 3.855373 22 H 7.864889 7.319829 3.403884 3.859336 2.147653 23 H 8.224950 8.335853 3.882329 3.386388 3.384440 24 H 3.340277 1.091215 6.520730 7.364206 6.458313 25 H 3.536657 1.090045 6.673407 7.323844 6.458151 26 C 1.529782 2.455975 7.203907 7.635227 7.637668 27 C 2.449839 1.533061 7.536947 8.056405 7.700699 28 H 6.385298 6.486841 6.669570 6.231480 6.481786 29 H 3.341412 2.789900 6.975505 7.166331 6.952536 30 H 4.065115 4.497645 2.809426 2.903740 3.036738 31 H 2.179926 3.431875 8.088010 8.408308 8.601670 32 H 2.161015 2.756023 7.183276 7.756124 7.641683 33 H 2.747894 2.169599 7.921146 8.294567 8.064404 34 H 1.091645 3.231581 6.358940 6.427247 6.896240 35 H 1.089490 3.602492 5.715026 5.928754 6.466850 36 H 5.393915 5.137525 7.703656 7.566397 7.550467 37 H 5.859015 6.233826 4.321077 3.789258 4.250044 38 H 3.425730 2.182869 8.422893 9.029505 8.530168 39 O 6.433442 7.483380 2.827734 3.247866 4.029278 40 H 6.317310 7.568364 3.668008 4.026353 4.885703 41 H 6.262569 6.330542 2.708098 3.979381 3.064426 16 17 18 19 20 16 C 0.000000 17 C 2.405737 0.000000 18 C 1.390416 1.387502 0.000000 19 H 2.140365 3.860961 3.384584 0.000000 20 H 3.857637 2.139484 3.380527 4.287638 0.000000 21 H 1.082945 3.386886 2.147448 2.463441 4.940561 22 H 3.387808 1.082646 2.145738 4.943603 2.461595 23 H 2.147674 2.144924 1.083069 4.277608 4.273930 24 H 8.055721 7.233460 7.995222 7.701171 6.078986 25 H 7.734567 6.916090 7.543187 7.760130 6.238091 26 C 8.416484 8.417580 8.781153 7.597592 7.604043 27 C 8.675822 8.343991 8.809827 8.209740 7.576900 28 H 5.575733 5.851576 5.364529 6.694930 7.106583 29 H 7.332698 7.120649 7.309195 7.476439 7.107387 30 H 3.219778 3.339658 3.423738 3.405309 3.608062 31 H 9.177408 9.354144 9.623847 8.275187 8.625040 32 H 8.668010 8.564814 9.040298 7.703555 7.498713 33 H 8.774085 8.554151 8.896904 8.451053 8.044534 34 H 7.011916 7.443853 7.497501 6.331815 7.161234 35 H 6.822572 7.295806 7.455664 5.690676 6.658391 36 H 7.284876 7.264903 7.128351 7.952590 7.925562 37 H 3.117952 3.663207 3.040357 4.348996 5.053012 38 H 9.677017 9.209917 9.760746 9.198111 8.304475 39 O 4.597679 5.184226 5.414235 2.897658 4.310901 40 H 5.395092 6.068277 6.279110 3.521083 5.110266 41 H 5.117786 4.445095 5.306051 4.307381 2.656596 21 22 23 24 25 21 H 0.000000 22 H 4.282130 0.000000 23 H 2.473443 2.471971 0.000000 24 H 8.841826 7.466877 8.742809 0.000000 25 H 8.434174 7.053519 8.119019 1.755333 0.000000 26 C 8.941816 8.940593 9.544423 2.897007 3.407822 27 C 9.260128 8.697419 9.481575 2.166807 2.210617 28 H 5.572314 6.054501 5.189159 7.401263 6.007568 29 H 7.754580 7.392181 7.713866 3.860296 2.431603 30 H 3.875004 4.049561 4.173679 5.012757 4.594984 31 H 9.615875 9.911349 10.362341 3.902521 4.286682 32 H 9.268319 9.092761 9.879998 2.776584 3.818533 33 H 9.268328 8.892046 9.473280 3.046364 2.439659 34 H 7.350310 8.068365 8.157526 4.083991 3.838483 35 H 7.253416 8.028625 8.287362 4.056738 4.501378 36 H 7.468499 7.432437 7.193541 6.158843 4.566706 37 H 3.266382 4.153065 3.132427 6.943921 6.009727 38 H 10.298011 9.501982 10.436697 2.405655 2.712674 39 O 5.216820 6.116076 6.462305 7.399398 8.090317 40 H 5.942648 7.001675 7.326406 7.457271 8.280063 41 H 6.076370 5.044711 6.357277 5.987265 6.797802 26 27 28 29 30 26 C 0.000000 27 C 1.527109 0.000000 28 H 7.464516 7.047920 0.000000 29 H 3.731027 2.919624 4.272700 0.000000 30 H 5.382625 5.479746 4.276956 4.291345 0.000000 31 H 1.091058 2.186390 7.958541 4.231734 6.209468 32 H 1.093835 2.154292 8.293662 4.637411 5.740313 33 H 2.148058 1.092824 6.462319 2.236155 5.581941 34 H 2.171038 2.818958 5.734340 2.888487 4.130251 35 H 2.196482 3.416330 6.943984 4.350261 4.204663 36 H 6.060219 5.359486 2.474606 2.453675 4.941434 37 H 7.187004 7.082811 2.478630 4.938780 2.454319 38 H 2.185196 1.091172 7.988511 3.769798 6.483171 39 O 7.516207 8.306810 8.960182 8.550142 4.875044 40 H 7.318236 8.249526 9.467798 8.749403 5.378803 41 H 7.064409 7.466860 8.780810 7.888683 4.593588 31 32 33 34 35 31 H 0.000000 32 H 1.761128 0.000000 33 H 2.465867 3.047989 0.000000 34 H 2.456006 3.061360 2.676677 0.000000 35 H 2.647446 2.451219 3.797828 1.765634 0.000000 36 H 6.426692 7.009513 4.556198 4.670722 6.233221 37 H 7.858938 7.776592 6.843134 5.510825 6.119839 38 H 2.595519 2.474922 1.758303 3.840192 4.294348 39 O 8.250953 7.204797 8.887157 7.021019 5.744486 40 H 7.975443 6.934379 8.871215 6.950940 5.516217 41 H 8.012563 6.641790 8.177826 7.028591 5.915427 36 37 38 39 40 36 H 0.000000 37 H 4.283749 0.000000 38 H 6.158055 8.105121 0.000000 39 O 9.706587 6.699852 9.096537 0.000000 40 H 10.051810 7.306503 8.999828 0.959998 0.000000 41 H 9.254957 6.683216 8.103827 2.579251 3.090267 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3553556 0.1978204 0.1409429 Leave Link 202 at Fri Mar 2 22:59:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.7837613404 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027645158 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.7809968246 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 189 GePol: Fraction of low-weight points (<1% of avg) = 5.45% GePol: Cavity surface area = 394.210 Ang**2 GePol: Cavity volume = 495.438 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147421142 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.7662547104 Hartrees. Leave Link 301 at Fri Mar 2 22:59:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40918 LenP2D= 88185. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 22:59:05 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:59:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000061 0.000053 0.000033 Rot= 1.000000 0.000009 -0.000006 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18726251274 Leave Link 401 at Fri Mar 2 22:59:13 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2056 979. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 8.40D-15 for 2438 2321. E= -1403.72489367120 DIIS: error= 9.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72489367120 IErMin= 1 ErrMin= 9.82D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=8.21D-04 OVMax= 8.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1403.72491256862 Delta-E= -0.000018897417 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72491256862 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-01 0.110D+01 Coeff: -0.957D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.12D-04 DE=-1.89D-05 OVMax= 2.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.08D+00 E= -1403.72491339717 Delta-E= -0.000000828551 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72491339717 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.477D+00 0.581D+00 Coeff: -0.582D-01 0.477D+00 0.581D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=6.10D-05 DE=-8.29D-07 OVMax= 8.01D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 1.09D+00 7.77D-01 E= -1403.72491355122 Delta-E= -0.000000154049 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72491355122 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.887D-01 0.204D+00 0.883D+00 Coeff: 0.181D-02-0.887D-01 0.204D+00 0.883D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=1.45D-05 DE=-1.54D-07 OVMax= 3.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.09D+00 9.23D-01 9.93D-01 E= -1403.72491357314 Delta-E= -0.000000021923 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72491357314 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.544D-01 0.603D-01 0.353D+00 0.638D+00 Coeff: 0.290D-02-0.544D-01 0.603D-01 0.353D+00 0.638D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=3.17D-06 DE=-2.19D-08 OVMax= 9.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.09D+00 9.36D-01 1.03D+00 9.25D-01 E= -1403.72491357455 Delta-E= -0.000000001409 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72491357455 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.118D-01-0.847D-03 0.325D-01 0.274D+00 0.705D+00 Coeff: 0.103D-02-0.118D-01-0.847D-03 0.325D-01 0.274D+00 0.705D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.39D-06 DE=-1.41D-09 OVMax= 4.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.09D+00 9.40D-01 1.04D+00 1.00D+00 CP: 9.48D-01 E= -1403.72491357456 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72491357456 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.340D-02-0.846D-02-0.378D-01 0.786D-02 0.264D+00 Coeff-Com: 0.771D+00 Coeff: -0.285D-04 0.340D-02-0.846D-02-0.378D-01 0.786D-02 0.264D+00 Coeff: 0.771D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.56D-07 DE=-4.09D-12 OVMax= 2.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 1.00D+00 1.09D+00 9.41D-01 1.05D+00 1.04D+00 CP: 1.04D+00 8.65D-01 E= -1403.72491357462 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72491357462 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.272D-02-0.422D-02-0.221D-01-0.201D-01 0.722D-01 Coeff-Com: 0.379D+00 0.593D+00 Coeff: -0.101D-03 0.272D-02-0.422D-02-0.221D-01-0.201D-01 0.722D-01 Coeff: 0.379D+00 0.593D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=1.52D-07 DE=-6.87D-11 OVMax= 3.73D-07 Error on total polarization charges = 0.00948 SCF Done: E(RM062X) = -1403.72491357 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398789679984D+03 PE=-6.852478356193D+03 EE= 2.274197507923D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 9436.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.49884613D+02 Leave Link 801 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 23:12:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 23:12:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40918 LenP2D= 88185. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 23:12:46 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 23:12:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:16:37 2018, MaxMem= 3087007744 cpu: 2760.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.51885541D+00-3.45155173D-01 4.16238439D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000240880 -0.000177042 0.000160065 2 6 -0.000047457 -0.000019039 0.000055973 3 6 -0.000011877 0.000001914 0.000025121 4 6 -0.000017171 -0.000014003 0.000092371 5 6 0.000029927 0.000030979 0.000026936 6 6 0.000028260 0.000012572 0.000095759 7 6 0.000058936 0.000033775 0.000061484 8 8 -0.000003384 0.000013652 -0.000117942 9 14 -0.000054454 0.000064704 -0.000146180 10 1 -0.000071268 -0.000019897 -0.000025897 11 6 0.000007594 -0.000118562 0.000109882 12 6 -0.000147301 0.000053012 0.000011601 13 6 0.000041548 -0.000007206 -0.000055398 14 6 0.000044947 -0.000016904 -0.000057210 15 6 0.000091747 -0.000034856 -0.000044202 16 6 0.000106038 -0.000045720 -0.000054736 17 6 0.000151259 -0.000063384 -0.000042261 18 6 0.000156503 -0.000074615 -0.000045494 19 1 0.000000875 0.000001632 -0.000004368 20 1 0.000007395 -0.000001896 -0.000004216 21 1 0.000009245 -0.000005531 -0.000003365 22 1 0.000015889 -0.000007888 -0.000003329 23 1 0.000017528 -0.000008609 -0.000002349 24 1 -0.000021519 0.000007831 -0.000003142 25 1 -0.000010747 0.000013806 0.000006192 26 6 -0.000030502 0.000029741 0.000034013 27 6 -0.000037933 0.000130309 -0.000006556 28 1 0.000009634 0.000004695 0.000010185 29 1 -0.000002010 -0.000000217 -0.000000099 30 1 -0.000006083 -0.000001817 0.000009206 31 1 0.000006569 0.000001644 0.000000297 32 1 -0.000006418 -0.000006164 0.000010842 33 1 -0.000017329 0.000028801 -0.000025932 34 1 -0.000026090 0.000050068 -0.000065860 35 1 0.000087248 0.000042509 0.000042758 36 1 0.000010756 0.000003539 0.000003423 37 1 0.000003655 0.000001508 0.000011052 38 1 -0.000036892 -0.000000738 0.000021913 39 8 -0.000080993 0.000121338 -0.000039581 40 1 -0.000012944 -0.000029706 -0.000038120 41 1 -0.000002301 0.000005767 -0.000002837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240880 RMS 0.000058597 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:16:37 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 300 Point Number: 193 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.732470 -0.314590 -1.116020 2 6 1.823368 -0.427428 0.710537 3 6 2.996966 -0.723030 1.406494 4 6 0.648891 -0.226971 1.433830 5 6 2.994623 -0.821729 2.788876 6 6 0.642593 -0.336552 2.819323 7 6 1.814238 -0.631983 3.498169 8 8 -1.412872 -0.244782 -2.242264 9 14 -2.663743 0.710762 -1.804554 10 1 -0.505022 -0.027096 -1.973361 11 6 2.084263 -2.068596 -1.655694 12 6 3.429386 0.269522 -1.627081 13 6 -2.722363 1.062777 0.020250 14 6 -3.174676 0.103019 0.931175 15 6 -2.259231 2.281577 0.518688 16 6 -3.161994 0.354218 2.295400 17 6 -2.240350 2.538001 1.884023 18 6 -2.693082 1.573159 2.772434 19 1 -3.546516 -0.848189 0.566955 20 1 -1.910500 3.046340 -0.167850 21 1 -3.519366 -0.397136 2.988598 22 1 -1.877092 3.488625 2.253455 23 1 -2.683993 1.770767 3.837285 24 1 3.296742 0.931513 -2.484358 25 1 3.892838 0.857738 -0.834988 26 6 3.250859 -1.960977 -2.639414 27 6 4.239406 -0.966815 -2.034039 28 1 1.812240 -0.711739 4.577842 29 1 3.923833 -0.878494 0.867136 30 1 -0.272173 0.019743 0.915532 31 1 3.707391 -2.934334 -2.825323 32 1 2.891828 -1.578892 -3.599405 33 1 4.707247 -1.419425 -1.156239 34 1 2.366694 -2.663962 -0.785372 35 1 1.195931 -2.517417 -2.098880 36 1 3.913538 -1.048228 3.314911 37 1 -0.281475 -0.182091 3.361519 38 1 5.039344 -0.708688 -2.729832 39 8 -4.022268 -0.117414 -2.196386 40 1 -3.958259 -0.735487 -2.928154 41 1 -2.593239 2.006003 -2.514990 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11635 NET REACTION COORDINATE UP TO THIS POINT = 22.40241 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. Point Number194 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:16:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.729542 -0.316442 -1.114093 2 6 0 1.822083 -0.428155 0.712424 3 6 0 2.996527 -0.722971 1.407325 4 6 0 0.648333 -0.227452 1.436833 5 6 0 2.995738 -0.820727 2.789774 6 6 0 0.643602 -0.336152 2.822426 7 6 0 1.816054 -0.630835 3.500206 8 8 0 -1.414615 -0.244795 -2.245520 9 14 0 -2.664501 0.711471 -1.806596 10 1 0 -0.507042 -0.029467 -1.974148 11 6 0 2.084852 -2.069685 -1.653639 12 6 0 3.424676 0.271539 -1.626785 13 6 0 -2.721143 1.062470 0.018478 14 6 0 -3.173276 0.102499 0.929266 15 6 0 -2.256304 2.280499 0.517222 16 6 0 -3.158644 0.352684 2.293671 17 6 0 -2.235534 2.535937 1.882723 18 6 0 -2.688023 1.570852 2.771004 19 1 0 -3.546392 -0.848120 0.564809 20 1 0 -1.907656 3.045401 -0.169203 21 1 0 -3.515763 -0.398879 2.986782 22 1 0 -1.870900 3.485940 2.252413 23 1 0 -2.677314 1.767641 3.836013 24 1 0 3.289624 0.933015 -2.484134 25 1 0 3.887462 0.861033 -0.835211 26 6 0 3.250528 -1.959932 -2.638102 27 6 0 4.237184 -0.963031 -2.034053 28 1 0 1.815264 -0.709853 4.579954 29 1 0 3.922843 -0.878561 0.867045 30 1 0 -0.273342 0.018762 0.919351 31 1 0 3.709289 -2.932315 -2.823734 32 1 0 2.889894 -1.579356 -3.598065 33 1 0 4.706765 -1.414081 -1.156504 34 1 0 2.368371 -2.664377 -0.783639 35 1 0 1.197417 -2.519740 -2.096500 36 1 0 3.915316 -1.046572 3.314971 37 1 0 -0.279902 -0.181576 3.365559 38 1 0 5.035867 -0.703481 -2.730574 39 8 0 -4.024143 -0.115151 -2.197943 40 1 0 -3.961498 -0.733664 -2.929579 41 1 0 -2.593643 2.007061 -2.516366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832269 0.000000 3 C 2.850976 1.396109 0.000000 4 C 2.772031 1.393822 2.400088 0.000000 5 C 4.134940 2.418048 1.385901 2.773578 0.000000 6 C 4.083605 2.418551 2.772795 1.389858 2.401754 7 C 4.625806 2.795146 2.404612 2.404953 1.390118 8 O 3.342302 4.388539 5.747181 4.220874 6.718414 9 Si 4.565499 5.270071 6.665894 4.730357 7.450675 10 H 2.413370 3.577911 4.918363 3.606783 5.965778 11 C 1.868480 2.891700 3.466164 3.874072 4.704629 12 C 1.866026 2.920578 3.221519 4.164472 4.569794 13 C 4.795072 4.831608 6.148857 3.876726 6.626405 14 C 5.328082 5.028144 6.243109 3.869262 6.509268 15 C 5.029141 4.899812 6.115991 3.946191 6.508920 16 C 5.996245 5.283720 6.311004 3.945099 6.284857 17 C 5.730515 5.159428 6.182309 4.018933 6.281413 18 C 6.178247 5.345544 6.279757 4.018107 6.166453 19 H 5.562092 5.386900 6.598127 4.329131 6.910187 20 H 5.042223 5.172409 6.382560 4.452415 6.909831 21 H 6.658618 5.802255 6.708922 4.446507 6.528125 22 H 6.225323 5.597305 6.490065 4.560809 6.520759 23 H 6.947469 5.901094 6.655385 4.560306 6.322799 24 H 2.423223 3.771531 4.239298 4.867965 5.565616 25 H 2.474033 2.884955 2.886485 4.103527 4.094386 26 C 2.708701 3.951306 4.237932 5.135952 5.551985 27 C 2.748212 3.696206 3.666052 5.046581 4.983045 28 H 5.708266 3.877781 3.385430 3.387278 2.147222 29 H 3.008564 2.154057 1.083592 3.386889 2.135357 30 H 2.873813 2.152524 3.388263 1.085308 3.858770 31 H 3.699332 4.726180 4.826084 5.902386 6.039820 32 H 3.018524 4.587570 5.079241 5.674719 6.433599 33 H 3.173400 3.575798 3.158443 4.960278 4.341980 34 H 2.455627 2.745419 2.993988 3.718553 4.069633 35 H 2.470385 3.557386 4.329199 4.247414 5.476886 36 H 4.992726 3.396662 2.141963 3.856363 1.082803 37 H 4.911551 3.393857 3.855227 2.140959 3.386718 38 H 3.700621 4.717886 4.613187 6.069954 5.886434 39 O 5.858339 6.538086 7.915630 5.920831 8.640248 40 H 5.988155 6.841589 8.198961 6.369643 9.006759 41 H 5.104406 5.987822 7.355163 5.579538 8.209305 6 7 8 9 10 6 C 0.000000 7 C 1.385954 0.000000 8 O 5.470710 6.603001 0.000000 9 Si 5.785231 7.073847 1.633803 0.000000 10 H 4.942181 5.977204 0.971441 2.287289 0.000000 11 C 5.011736 5.357674 3.990841 5.505867 3.314080 12 C 5.281963 5.448668 4.905932 6.107695 3.958493 13 C 4.597801 5.964552 2.922609 1.859383 3.172559 14 C 4.283109 5.660471 3.645925 2.848621 3.944114 15 C 4.535447 5.827364 3.836443 2.833480 3.821360 16 C 3.900148 5.212549 4.899272 4.145491 5.038980 17 C 4.173890 5.390739 5.044677 4.138087 4.944132 18 C 3.839145 5.066150 5.484857 4.657630 5.462067 19 H 4.786961 6.117156 3.578606 2.972140 4.044026 20 H 5.185910 6.391033 3.921679 2.949762 3.830713 21 H 4.163083 5.361500 5.640527 4.993396 5.813751 22 H 4.610425 5.665550 5.861567 4.980264 5.664098 23 H 4.059777 5.104490 6.529115 5.740618 6.457372 24 H 6.063975 6.358409 4.855310 5.996644 3.949826 25 H 5.033307 5.031127 5.596771 6.625268 4.626211 26 C 6.264989 6.442286 4.985917 6.543344 4.276313 27 C 6.073894 6.049814 5.701176 7.105557 4.835577 28 H 2.145076 1.082636 7.565414 7.929469 6.986579 29 H 3.856312 3.381340 6.211133 7.284892 5.330780 30 H 2.142065 3.383543 3.374667 3.691650 2.903322 31 H 6.929474 6.990949 5.814764 7.411945 5.189004 32 H 6.914773 7.241428 4.705234 6.269653 4.071662 33 H 5.788187 5.536662 6.326490 7.699101 5.456141 34 H 4.625923 4.774063 4.722548 6.145941 4.077752 35 H 5.410231 5.939175 3.467029 5.043726 3.020200 36 H 3.383993 2.148034 7.744034 8.521453 6.968969 37 H 1.082472 2.147789 5.725013 5.764983 5.346700 38 H 7.089621 7.013921 6.484936 7.883622 5.634742 39 O 6.858629 8.175741 2.613179 1.638622 3.525255 40 H 7.379060 8.644815 2.682078 2.243147 3.652672 41 H 6.668815 7.912210 2.556231 1.478969 2.965696 11 12 13 14 15 11 C 0.000000 12 C 2.697625 0.000000 13 C 5.975279 6.411205 0.000000 14 C 6.248015 7.077778 1.398394 0.000000 15 C 6.517851 6.395797 1.395857 2.398813 0.000000 16 C 6.995955 7.662680 2.423161 1.387230 2.772446 17 C 7.237635 7.034353 2.425352 2.776700 1.389343 18 C 7.457300 7.641587 2.799277 2.404897 2.401981 19 H 6.174515 7.392733 2.151713 1.084306 3.384501 20 H 6.656409 6.184870 2.151511 3.386606 1.085269 21 H 7.462706 8.360870 3.402615 2.145239 3.855389 22 H 7.859401 7.309149 3.403907 3.859349 2.147675 23 H 8.218247 8.325549 3.882365 3.386422 3.384471 24 H 3.340270 1.091255 6.512231 7.355959 6.448347 25 H 3.536713 1.090075 6.666560 7.317293 6.449017 26 C 1.529710 2.456125 7.200916 7.631841 7.632989 27 C 2.449884 1.533036 7.532188 8.051803 7.693821 28 H 6.385884 6.486675 6.672870 6.234819 6.482721 29 H 3.339287 2.791073 6.973537 7.163885 6.948661 30 H 4.067305 4.496892 2.809383 2.901160 3.034684 31 H 2.179919 3.431963 8.086218 8.406236 8.597890 32 H 2.160858 2.756401 7.179301 7.751606 7.636584 33 H 2.747979 2.169385 7.917557 8.291291 8.058264 34 H 1.091303 3.232070 6.358926 6.426469 6.894321 35 H 1.089135 3.601742 5.714934 5.927424 6.465449 36 H 5.393001 5.138006 7.704383 7.567040 7.548887 37 H 5.860833 6.233194 4.325536 3.793130 4.252176 38 H 3.425609 2.182877 8.417071 9.024083 8.522211 39 O 6.437102 7.480685 2.827918 3.248197 4.029456 40 H 6.322288 7.567250 3.668190 4.026308 4.886032 41 H 6.265179 6.326417 2.708125 3.979411 3.064511 16 17 18 19 20 16 C 0.000000 17 C 2.405744 0.000000 18 C 1.390419 1.387508 0.000000 19 H 2.140384 3.860970 3.384600 0.000000 20 H 3.857647 2.139500 3.380545 4.287625 0.000000 21 H 1.082951 3.386898 2.147453 2.463475 4.940578 22 H 3.387813 1.082651 2.145737 4.943617 2.461636 23 H 2.147696 2.144945 1.083090 4.277648 4.273967 24 H 8.046388 7.222615 7.984709 7.694128 6.069003 25 H 7.726314 6.905327 7.532969 7.755220 6.228838 26 C 8.411187 8.411158 8.774466 7.595583 7.599716 27 C 8.669404 8.335466 8.801569 8.206786 7.569957 28 H 5.576364 5.849716 5.362230 6.699841 7.107501 29 H 7.327938 7.114492 7.302618 7.475409 7.103943 30 H 3.213290 3.333835 3.415888 3.404415 3.607836 31 H 9.173197 9.348445 9.617962 8.274720 8.621466 32 H 8.661994 8.558311 9.033383 7.700000 7.494128 33 H 8.768684 8.546055 8.889209 8.449724 8.038178 34 H 7.008594 7.439671 7.492648 6.332577 7.159854 35 H 6.819068 7.292410 7.451321 5.690396 6.657833 36 H 7.282986 7.260762 7.123966 7.954864 7.924060 37 H 3.117938 3.661718 3.037029 4.354129 5.055443 38 H 9.669981 9.200522 9.751842 9.194327 8.296219 39 O 4.598104 5.184518 5.414634 2.897981 4.310961 40 H 5.395097 6.068567 6.279267 3.520819 5.110702 41 H 5.117875 4.445215 5.306173 4.307369 2.656671 21 22 23 24 25 21 H 0.000000 22 H 4.282136 0.000000 23 H 2.473458 2.471972 0.000000 24 H 8.832788 7.455421 8.731850 0.000000 25 H 8.426312 7.041468 8.107931 1.755432 0.000000 26 C 8.936380 8.933290 9.536681 2.897305 3.407924 27 C 9.253931 8.687681 9.472303 2.166894 2.210596 28 H 5.572679 6.050614 5.184080 7.400953 6.007137 29 H 7.749595 7.384820 7.705792 3.861759 2.434156 30 H 3.868073 4.043584 4.164682 5.011417 4.593495 31 H 9.611543 9.904532 10.355217 3.902848 4.286660 32 H 9.262082 9.085728 9.872270 2.777163 3.818901 33 H 9.263229 8.882375 9.464312 3.046268 2.439391 34 H 7.346536 8.063214 8.151252 4.084314 3.839116 35 H 7.249267 8.024699 8.281902 4.055749 4.500757 36 H 7.466468 7.426506 7.187076 6.159536 4.567685 37 H 3.265193 4.149824 3.125438 6.942819 6.008362 38 H 10.291322 9.491303 10.426873 2.405871 2.712737 39 O 5.217311 6.116370 6.462777 7.394034 8.087241 40 H 5.942566 7.002050 7.326588 7.453523 8.278624 41 H 6.076471 5.044868 6.357440 5.980589 6.792966 26 27 28 29 30 26 C 0.000000 27 C 1.527147 0.000000 28 H 7.464785 7.048041 0.000000 29 H 3.729267 2.919301 4.272709 0.000000 30 H 5.384084 5.480087 4.277051 4.291373 0.000000 31 H 1.091077 2.186401 7.958723 4.229109 6.211351 32 H 1.093811 2.154340 8.294026 4.636303 5.741697 33 H 2.147956 1.092724 6.462482 2.235188 5.582443 34 H 2.171054 2.819677 5.735349 2.886223 4.132561 35 H 2.195901 3.415761 6.944961 4.347875 4.207432 36 H 6.059312 5.359351 2.474627 2.453696 4.941536 37 H 7.188214 7.083117 2.478619 4.938767 2.454406 38 H 2.185099 1.091056 7.988501 3.769926 6.483154 39 O 7.517831 8.306340 8.966172 8.551697 4.878931 40 H 7.321339 8.250634 9.474421 8.752039 5.383578 41 H 7.064431 7.464199 8.785092 7.889162 4.597966 31 32 33 34 35 31 H 0.000000 32 H 1.761106 0.000000 33 H 2.465694 3.047877 0.000000 34 H 2.455980 3.061086 2.677752 0.000000 35 H 2.647373 2.450203 3.797578 1.765123 0.000000 36 H 6.425121 7.008953 4.555826 4.670005 6.232273 37 H 7.860505 7.777753 6.843607 5.513030 6.122383 38 H 2.595417 2.474853 1.758112 3.840730 4.293547 39 O 8.254331 7.204730 8.888226 7.025884 5.749524 40 H 7.980366 6.935679 8.873869 6.957008 5.522544 41 H 8.013667 6.640906 8.176148 7.031803 5.919489 36 37 38 39 40 36 H 0.000000 37 H 4.283763 0.000000 38 H 6.158081 8.105098 0.000000 39 O 9.710550 6.706438 9.094702 0.000000 40 H 10.056666 7.313530 8.999616 0.960091 0.000000 41 H 9.257198 6.688839 8.099527 2.579051 3.090849 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3551090 0.1980252 0.1410034 Leave Link 202 at Fri Mar 2 23:16:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1775.9274182548 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027651210 Hartrees. Nuclear repulsion after empirical dispersion term = 1775.9246531338 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3464 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 184 GePol: Fraction of low-weight points (<1% of avg) = 5.31% GePol: Cavity surface area = 394.166 Ang**2 GePol: Cavity volume = 495.425 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147402070 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1775.9099129268 Hartrees. Leave Link 301 at Fri Mar 2 23:16:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40932 LenP2D= 88200. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 23:16:41 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:16:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000043 0.000062 0.000017 Rot= 1.000000 0.000007 -0.000005 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18730884176 Leave Link 401 at Fri Mar 2 23:16:48 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 1120 157. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 5.86D-15 for 2348 2318. E= -1403.72491474097 DIIS: error= 9.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72491474097 IErMin= 1 ErrMin= 9.73D-05 ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=8.54D-04 OVMax= 7.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1403.72493150787 Delta-E= -0.000016766898 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72493150787 IErMin= 2 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-01 0.109D+01 Coeff: -0.930D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=9.94D-05 DE=-1.68D-05 OVMax= 2.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.07D+00 E= -1403.72493226951 Delta-E= -0.000000761640 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72493226951 IErMin= 3 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-01 0.438D+00 0.616D+00 Coeff: -0.537D-01 0.438D+00 0.616D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=3.83D-05 DE=-7.62D-07 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.08D+00 8.30D-01 E= -1403.72493240860 Delta-E= -0.000000139098 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72493240860 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.948D-01 0.209D+00 0.883D+00 Coeff: 0.242D-02-0.948D-01 0.209D+00 0.883D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.38D-05 DE=-1.39D-07 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.08D+00 9.78D-01 1.01D+00 E= -1403.72493242870 Delta-E= -0.000000020097 Rises=F Damp=F DIIS: error= 9.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72493242870 IErMin= 5 ErrMin= 9.87D-07 ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.565D-01 0.680D-01 0.368D+00 0.618D+00 Coeff: 0.294D-02-0.565D-01 0.680D-01 0.368D+00 0.618D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=3.23D-06 DE=-2.01D-08 OVMax= 8.25D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.08D+00 9.86D-01 1.05D+00 9.00D-01 E= -1403.72493242983 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72493242983 IErMin= 6 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.940D-02-0.275D-02 0.148D-01 0.263D+00 0.734D+00 Coeff: 0.904D-03-0.940D-02-0.275D-02 0.148D-01 0.263D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.46D-06 DE=-1.13D-09 OVMax= 4.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.08D+00 9.94D-01 1.06D+00 9.93D-01 CP: 9.72D-01 E= -1403.72493242999 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72493242999 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.388D-02-0.928D-02-0.422D-01 0.162D-01 0.272D+00 Coeff-Com: 0.760D+00 Coeff: -0.470D-04 0.388D-02-0.928D-02-0.422D-01 0.162D-01 0.272D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=6.10D-07 DE=-1.63D-10 OVMax= 1.81D-06 Error on total polarization charges = 0.00948 SCF Done: E(RM062X) = -1403.72493243 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0035 KE= 1.398790550347D+03 PE=-6.852765919918D+03 EE= 2.274340524214D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 23:28:31 2018, MaxMem= 3087007744 cpu: 8362.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 23:28:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50220976D+02 Leave Link 801 at Fri Mar 2 23:28:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 23:28:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 23:28:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 23:28:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 23:28:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40932 LenP2D= 88200. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Fri Mar 2 23:28:52 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 23:28:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:32:42 2018, MaxMem= 3087007744 cpu: 2755.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.51990358D+00-3.45934810D-01 4.18087959D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000245802 -0.000123171 0.000149615 2 6 -0.000035081 -0.000023679 0.000065031 3 6 -0.000013936 0.000000375 0.000030633 4 6 -0.000015619 -0.000015051 0.000099755 5 6 0.000037406 0.000030897 0.000026322 6 6 0.000033772 0.000013812 0.000094867 7 6 0.000057826 0.000036359 0.000066423 8 8 -0.000112093 -0.000005094 -0.000155510 9 14 -0.000064452 0.000045423 -0.000154585 10 1 0.000030575 0.000002580 0.000012184 11 6 0.000052751 0.000067663 0.000029267 12 6 -0.000158170 0.000077631 0.000004023 13 6 0.000039784 -0.000005349 -0.000050901 14 6 0.000043317 -0.000015647 -0.000051410 15 6 0.000093726 -0.000035863 -0.000038593 16 6 0.000106140 -0.000048462 -0.000058824 17 6 0.000156160 -0.000065639 -0.000046459 18 6 0.000160892 -0.000077277 -0.000041035 19 1 0.000000511 0.000002370 -0.000003047 20 1 0.000007239 -0.000001587 -0.000003127 21 1 0.000007762 -0.000002714 -0.000006692 22 1 0.000012912 -0.000010098 -0.000005668 23 1 0.000014127 -0.000009687 -0.000015035 24 1 -0.000010591 -0.000008386 0.000015392 25 1 -0.000018112 0.000000565 -0.000008035 26 6 0.000013900 0.000047123 0.000042612 27 6 -0.000102961 0.000107252 -0.000003631 28 1 0.000005328 0.000004170 -0.000003119 29 1 -0.000004845 -0.000000593 0.000001615 30 1 -0.000000306 -0.000001588 0.000010114 31 1 0.000001456 0.000010876 0.000006130 32 1 -0.000003476 0.000002518 0.000000489 33 1 0.000016018 0.000001571 0.000018529 34 1 0.000055229 -0.000064647 0.000099253 35 1 -0.000107675 -0.000079420 -0.000037243 36 1 -0.000002102 0.000003788 -0.000003057 37 1 0.000005554 0.000001620 0.000006648 38 1 0.000015949 0.000028659 -0.000027248 39 8 -0.000073685 0.000059716 -0.000104793 40 1 0.000001118 0.000048239 0.000042367 41 1 -0.000000546 0.000000744 -0.000003258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245802 RMS 0.000059728 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:32:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 300 Point Number: 194 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.729542 -0.316442 -1.114093 2 6 1.822083 -0.428155 0.712424 3 6 2.996527 -0.722971 1.407325 4 6 0.648333 -0.227452 1.436833 5 6 2.995738 -0.820727 2.789774 6 6 0.643602 -0.336152 2.822426 7 6 1.816054 -0.630835 3.500206 8 8 -1.414615 -0.244795 -2.245520 9 14 -2.664501 0.711471 -1.806596 10 1 -0.507042 -0.029467 -1.974148 11 6 2.084852 -2.069685 -1.653639 12 6 3.424676 0.271539 -1.626785 13 6 -2.721143 1.062470 0.018478 14 6 -3.173276 0.102499 0.929266 15 6 -2.256304 2.280499 0.517222 16 6 -3.158644 0.352684 2.293671 17 6 -2.235534 2.535937 1.882723 18 6 -2.688023 1.570852 2.771004 19 1 -3.546392 -0.848120 0.564809 20 1 -1.907656 3.045401 -0.169203 21 1 -3.515763 -0.398879 2.986782 22 1 -1.870900 3.485940 2.252413 23 1 -2.677314 1.767641 3.836013 24 1 3.289624 0.933015 -2.484134 25 1 3.887462 0.861033 -0.835211 26 6 3.250528 -1.959932 -2.638102 27 6 4.237184 -0.963031 -2.034053 28 1 1.815264 -0.709853 4.579954 29 1 3.922843 -0.878561 0.867045 30 1 -0.273342 0.018762 0.919351 31 1 3.709289 -2.932315 -2.823734 32 1 2.889894 -1.579356 -3.598065 33 1 4.706765 -1.414081 -1.156504 34 1 2.368371 -2.664377 -0.783639 35 1 1.197417 -2.519740 -2.096500 36 1 3.915316 -1.046572 3.314971 37 1 -0.279902 -0.181576 3.365559 38 1 5.035867 -0.703481 -2.730574 39 8 -4.024143 -0.115151 -2.197943 40 1 -3.961498 -0.733664 -2.929579 41 1 -2.593643 2.007061 -2.516366 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11628 NET REACTION COORDINATE UP TO THIS POINT = 22.51869 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. Point Number195 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:32:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.726544 -0.318260 -1.112269 2 6 0 1.820826 -0.428716 0.714264 3 6 0 2.996036 -0.722995 1.408100 4 6 0 0.647826 -0.227707 1.439763 5 6 0 2.996718 -0.819923 2.790585 6 6 0 0.644567 -0.335656 2.825412 7 6 0 1.817736 -0.629797 3.502130 8 8 0 -1.416366 -0.244675 -2.248880 9 14 0 -2.665251 0.712220 -1.808539 10 1 0 -0.508965 -0.031981 -1.974485 11 6 0 2.085875 -2.071061 -1.650816 12 6 0 3.419987 0.273417 -1.626358 13 6 0 -2.719886 1.062164 0.016798 14 6 0 -3.171949 0.102008 0.927417 15 6 0 -2.253302 2.279402 0.515840 16 6 0 -3.155475 0.351205 2.291966 17 6 0 -2.230734 2.533870 1.881474 18 6 0 -2.683117 1.568581 2.769587 19 1 0 -3.546407 -0.847988 0.562717 20 1 0 -1.904695 3.044432 -0.170462 21 1 0 -3.512564 -0.400475 2.984949 22 1 0 -1.864814 3.483272 2.251410 23 1 0 -2.671046 1.764637 3.834687 24 1 0 3.282943 0.934725 -2.483421 25 1 0 3.882091 0.863662 -0.835016 26 6 0 3.249979 -1.958679 -2.637010 27 6 0 4.234991 -0.959265 -2.034533 28 1 0 1.818017 -0.708274 4.581894 29 1 0 3.921774 -0.878900 0.866919 30 1 0 -0.274375 0.018186 0.923082 31 1 0 3.710846 -2.930002 -2.822874 32 1 0 2.887222 -1.579233 -3.596652 33 1 0 4.707178 -1.408989 -1.157585 34 1 0 2.373363 -2.664088 -0.780347 35 1 0 1.198770 -2.525045 -2.091601 36 1 0 3.916833 -1.045400 3.314946 37 1 0 -0.278397 -0.180923 3.369400 38 1 0 5.032027 -0.697647 -2.732390 39 8 0 -4.025829 -0.113010 -2.199578 40 1 0 -3.963328 -0.731890 -2.930778 41 1 0 -2.594131 2.008158 -2.517619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832297 0.000000 3 C 2.850909 1.396112 0.000000 4 C 2.772129 1.393802 2.400084 0.000000 5 C 4.134885 2.418031 1.385879 2.773577 0.000000 6 C 4.083663 2.418510 2.772763 1.389851 2.401737 7 C 4.625802 2.795109 2.404586 2.404937 1.390123 8 O 3.342931 4.392438 5.750791 4.226970 6.723276 9 Si 4.564487 5.271732 6.667592 4.734069 7.453677 10 H 2.413063 3.579762 4.919798 3.610203 5.967961 11 C 1.868547 2.891566 3.464483 3.875258 4.703300 12 C 1.866044 2.920414 3.221880 4.163785 4.569895 13 C 4.790731 4.829829 6.147706 3.876865 6.626893 14 C 5.322798 5.025426 6.241452 3.868061 6.509516 15 C 5.023720 4.896100 6.112779 3.944081 6.507149 16 C 5.989249 5.278351 6.306839 3.940367 6.282487 17 C 5.723390 5.153100 6.176600 4.013418 6.276995 18 C 6.170420 5.338450 6.273575 4.011267 6.161649 19 H 5.557896 5.385717 6.598019 4.329614 6.912067 20 H 5.037915 5.169623 6.379854 4.451414 6.908320 21 H 6.651481 5.796711 6.704651 4.441429 6.525677 22 H 6.218024 5.590207 6.483187 4.554503 6.514805 23 H 6.938993 5.892771 6.647740 4.551923 6.316141 24 H 2.423304 3.771199 4.239610 4.866874 5.565596 25 H 2.473902 2.884324 2.886892 4.101972 4.094304 26 C 2.708629 3.951494 4.237254 5.136881 5.551549 27 C 2.748411 3.696696 3.666409 5.047144 4.983422 28 H 5.708237 3.877721 3.385397 3.387223 2.147228 29 H 3.008410 2.154055 1.083594 3.386877 2.135346 30 H 2.873939 2.152485 3.388242 1.085301 3.858762 31 H 3.699301 4.726517 4.825244 5.903776 6.039316 32 H 3.018176 4.587470 5.078634 5.675120 6.433143 33 H 3.174260 3.577119 3.159325 4.961853 4.342893 34 H 2.455903 2.745186 2.990797 3.720527 4.067072 35 H 2.471344 3.557307 4.327293 4.248746 5.475016 36 H 4.992627 3.396629 2.141931 3.856337 1.082777 37 H 4.911620 3.393801 3.855185 2.140929 3.386698 38 H 3.700668 4.718427 4.614061 6.070331 5.887333 39 O 5.857830 6.540147 7.917956 5.924611 8.643936 40 H 5.987714 6.843587 8.201140 6.373271 9.010216 41 H 5.104455 5.989597 7.356659 5.583033 8.211739 6 7 8 9 10 6 C 0.000000 7 C 1.385926 0.000000 8 O 5.477606 6.609225 0.000000 9 Si 5.790202 7.078233 1.633787 0.000000 10 H 4.945894 5.980320 0.971550 2.287126 0.000000 11 C 5.012546 5.357424 3.994880 5.508605 3.315992 12 C 5.281305 5.448338 4.903700 6.103758 3.956150 13 C 4.600191 5.966598 2.922377 1.859382 3.170258 14 C 4.284825 5.662300 3.645700 2.848607 3.940872 15 C 4.535449 5.827067 3.836028 2.833461 3.819284 16 C 3.898289 5.211496 4.898863 4.145455 5.035221 17 C 4.170438 5.387525 5.044139 4.138044 4.941306 18 C 3.834412 5.062328 5.484302 4.657565 5.458476 19 H 4.790254 6.120603 3.578567 2.972128 4.040956 20 H 5.186424 6.390961 3.921289 2.949738 3.829736 21 H 4.160695 5.360239 5.640150 4.993352 5.809766 22 H 4.605506 5.660637 5.860999 4.980222 5.661583 23 H 4.052549 5.098340 6.528503 5.740524 6.453597 24 H 6.062887 6.357780 4.850721 5.990491 3.946150 25 H 5.031765 5.030190 5.594737 6.621055 4.624061 26 C 6.265815 6.442537 4.986305 6.542936 4.275601 27 C 6.074463 6.050314 5.700388 7.103399 4.834106 28 H 2.145008 1.082613 7.572030 7.934428 6.989873 29 H 3.856280 3.381326 6.213388 7.285509 5.331256 30 H 2.142083 3.383533 3.381506 3.695907 2.907480 31 H 6.930789 6.991458 5.816250 7.412778 5.188940 32 H 6.915120 7.241403 4.703021 6.267221 4.069336 33 H 5.789743 5.537956 6.328061 7.699090 5.456338 34 H 4.627292 4.773538 4.729926 6.151769 4.081882 35 H 5.410877 5.938426 3.473293 5.048829 3.024143 36 H 3.383948 2.148016 7.748570 8.524268 6.970852 37 H 1.082464 2.147761 5.732723 5.771121 5.350930 38 H 7.090134 7.014663 6.482340 7.879677 5.632061 39 O 6.863869 8.180697 2.613248 1.638624 3.524992 40 H 7.383998 8.649476 2.681302 2.242739 3.651985 41 H 6.673126 7.915854 2.556287 1.478954 2.967336 11 12 13 14 15 11 C 0.000000 12 C 2.697597 0.000000 13 C 5.974394 6.404696 0.000000 14 C 6.246138 7.071405 1.398388 0.000000 15 C 6.515320 6.387426 1.395856 2.398823 0.000000 16 C 6.991757 7.654804 2.423136 1.387215 2.772450 17 C 7.232951 7.024613 2.425326 2.776700 1.389323 18 C 7.451862 7.632147 2.799224 2.404866 2.401953 19 H 6.173998 7.387845 2.151708 1.084305 3.384507 20 H 6.654650 6.176601 2.151508 3.386610 1.085269 21 H 7.458130 8.353356 3.402583 2.145215 3.855383 22 H 7.854039 7.298588 3.403881 3.859340 2.147656 23 H 8.211676 8.315494 3.882284 3.386364 3.384410 24 H 3.340801 1.091176 6.503944 7.347984 6.438457 25 H 3.536173 1.090024 6.659662 7.310662 6.439890 26 C 1.529819 2.456130 7.197742 7.628416 7.628100 27 C 2.449904 1.533082 7.527580 8.047497 7.687088 28 H 6.385579 6.486326 6.675862 6.237910 6.483413 29 H 3.336279 2.792141 6.971520 7.161477 6.944760 30 H 4.069482 4.495898 2.809229 2.898790 3.032342 31 H 2.179915 3.431930 8.084272 8.404204 8.593950 32 H 2.161094 2.756484 7.174515 7.746439 7.630639 33 H 2.748244 2.169584 7.914990 8.289209 8.053128 34 H 1.091809 3.231113 6.360942 6.427926 6.893782 35 H 1.089655 3.603005 5.715706 5.926135 6.465159 36 H 5.391027 5.138348 7.704911 7.567540 7.547176 37 H 5.862165 6.232341 4.329674 3.796838 4.253969 38 H 3.425766 2.182874 8.411131 9.018805 8.514096 39 O 6.441121 7.477840 2.828223 3.248607 4.029763 40 H 6.326495 7.564754 3.667831 4.025834 4.885821 41 H 6.268479 6.322444 2.708134 3.979391 3.064574 16 17 18 19 20 16 C 0.000000 17 C 2.405758 0.000000 18 C 1.390413 1.387507 0.000000 19 H 2.140372 3.860969 3.384575 0.000000 20 H 3.857651 2.139490 3.380527 4.287623 0.000000 21 H 1.082941 3.386905 2.147451 2.463457 4.940571 22 H 3.387816 1.082643 2.145733 4.943608 2.461633 23 H 2.147661 2.144908 1.083061 4.277599 4.273919 24 H 8.037291 7.211811 7.974317 7.687460 6.059062 25 H 7.718029 6.894603 7.522768 7.750226 6.219669 26 C 8.405963 8.404637 8.767810 7.593600 7.595107 27 C 8.663424 8.327227 8.793736 8.204161 7.563074 28 H 5.576907 5.847748 5.359920 6.704503 7.108184 29 H 7.323345 7.108423 7.296225 7.474438 7.100453 30 H 3.207099 3.327841 3.408129 3.403868 3.607208 31 H 9.169203 9.342761 9.612265 8.274342 8.617625 32 H 8.655437 8.551079 9.025874 7.695886 7.488626 33 H 8.764645 8.539125 8.882852 8.449606 8.032698 34 H 7.007079 7.436516 7.489026 6.336065 7.159675 35 H 6.815272 7.289682 7.447011 5.689872 6.658930 36 H 7.281108 7.256624 7.119667 7.956989 7.922435 37 H 3.117949 3.660006 3.033681 4.359167 5.057508 38 H 9.663303 9.191199 9.743253 9.190749 8.287625 39 O 4.598585 5.184914 5.415093 2.898330 4.311144 40 H 5.394699 6.068348 6.278955 3.520201 5.110570 41 H 5.117881 4.445273 5.306194 4.307305 2.656752 21 22 23 24 25 21 H 0.000000 22 H 4.282132 0.000000 23 H 2.473442 2.471939 0.000000 24 H 8.824100 7.443998 8.721079 0.000000 25 H 8.418498 7.029602 8.097005 1.755354 0.000000 26 C 8.931205 8.925951 9.529139 2.897665 3.407691 27 C 9.248354 8.678310 9.463653 2.166816 2.210529 28 H 5.573156 6.046773 5.179314 7.400279 6.006188 29 H 7.744955 7.377666 7.698130 3.862915 2.436119 30 H 3.861663 4.037422 4.155907 5.009872 4.591509 31 H 9.607652 9.897800 10.348493 3.903133 4.286350 32 H 9.255496 9.078030 9.864107 2.777744 3.818918 33 H 9.259689 8.873925 9.456895 3.046191 2.439213 34 H 7.344762 8.058767 8.146054 4.084024 3.837222 35 H 7.244435 8.021669 8.276337 4.057993 4.501395 36 H 7.464634 7.420743 7.180988 6.159851 4.568140 37 H 3.264328 4.146438 3.118728 6.941421 6.006492 38 H 10.285247 9.480757 10.417613 2.405393 2.712944 39 O 5.217797 6.116742 6.463231 7.388942 8.084004 40 H 5.942126 7.001888 7.326265 7.448904 8.275785 41 H 6.076454 5.044948 6.357437 5.974397 6.788408 26 27 28 29 30 26 C 0.000000 27 C 1.527108 0.000000 28 H 7.465026 7.048536 0.000000 29 H 3.727566 2.919415 4.272698 0.000000 30 H 5.385473 5.480627 4.277003 4.291338 0.000000 31 H 1.091060 2.186325 7.959238 4.226829 6.213372 32 H 1.093839 2.154312 8.293996 4.635108 5.742424 33 H 2.148089 1.092817 6.463735 2.235278 5.584073 34 H 2.171003 2.818699 5.734740 2.880617 4.136034 35 H 2.196747 3.416660 6.944038 4.344811 4.210285 36 H 6.058428 5.359623 2.474639 2.453688 4.941503 37 H 7.189355 7.083712 2.478547 4.938727 2.454411 38 H 2.185176 1.091198 7.989288 3.771012 6.483270 39 O 7.518991 8.305693 8.971803 8.553034 4.882789 40 H 7.322780 8.250297 9.479703 8.753225 5.387321 41 H 7.064253 7.461627 8.789149 7.889690 4.602139 31 32 33 34 35 31 H 0.000000 32 H 1.761155 0.000000 33 H 2.465633 3.047994 0.000000 34 H 2.455909 3.061459 2.676617 0.000000 35 H 2.647504 2.451654 3.798275 1.765896 0.000000 36 H 6.423939 7.008227 4.556355 4.666248 6.229604 37 H 7.862300 7.778322 6.845269 5.515283 6.123681 38 H 2.595596 2.474738 1.758279 3.840033 4.294630 39 O 8.257124 7.203603 8.889923 7.033625 5.755520 40 H 7.983501 6.934797 8.875830 6.965012 5.528733 41 H 8.014446 6.639195 8.175310 7.037328 5.926004 36 37 38 39 40 36 H 0.000000 37 H 4.283718 0.000000 38 H 6.159128 8.105519 0.000000 39 O 9.714175 6.712778 9.092329 0.000000 40 H 10.060034 7.319463 8.997607 0.959985 0.000000 41 H 9.259356 6.694154 8.094800 2.578810 3.090835 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3548736 0.1982271 0.1410646 Leave Link 202 at Fri Mar 2 23:32:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.0705663353 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027656836 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.0678006517 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3464 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.65D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 182 GePol: Fraction of low-weight points (<1% of avg) = 5.25% GePol: Cavity surface area = 394.132 Ang**2 GePol: Cavity volume = 495.422 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147373317 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.0530633200 Hartrees. Leave Link 301 at Fri Mar 2 23:32:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40932 LenP2D= 88198. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 23:32:46 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:32:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000061 0.000051 0.000033 Rot= 1.000000 0.000007 -0.000005 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18723176726 Leave Link 401 at Fri Mar 2 23:32:53 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2562 640. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-14 for 2347 2318. E= -1403.72493067228 DIIS: error= 9.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72493067228 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=8.84D-04 OVMax= 7.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1403.72495010329 Delta-E= -0.000019431002 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72495010329 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-01 0.110D+01 Coeff: -0.999D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.08D-04 DE=-1.94D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 E= -1403.72495097440 Delta-E= -0.000000871110 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72495097440 IErMin= 3 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 4.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.440D+00 0.615D+00 Coeff: -0.547D-01 0.440D+00 0.615D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=5.70D-05 DE=-8.71D-07 OVMax= 7.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.09D+00 8.18D-01 E= -1403.72495109029 Delta-E= -0.000000115897 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72495109029 IErMin= 4 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.865D-01 0.253D+00 0.832D+00 Coeff: 0.164D-02-0.865D-01 0.253D+00 0.832D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.62D-05 DE=-1.16D-07 OVMax= 3.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.09D+00 9.73D-01 9.38D-01 E= -1403.72495111401 Delta-E= -0.000000023718 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72495111401 IErMin= 5 ErrMin= 8.08D-07 ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.499D-01 0.678D-01 0.302D+00 0.677D+00 Coeff: 0.274D-02-0.499D-01 0.678D-01 0.302D+00 0.677D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=3.03D-06 DE=-2.37D-08 OVMax= 8.83D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 1.00D+00 1.09D+00 9.87D-01 9.78D-01 9.58D-01 E= -1403.72495111499 Delta-E= -0.000000000981 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72495111499 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 9.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.120D-01 0.323D-03 0.345D-01 0.295D+00 0.681D+00 Coeff: 0.104D-02-0.120D-01 0.323D-03 0.345D-01 0.295D+00 0.681D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.18D-06 DE=-9.81D-10 OVMax= 4.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.09D+00 9.91D-01 9.87D-01 1.03D+00 CP: 9.31D-01 E= -1403.72495111514 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72495111514 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-04 0.344D-02-0.108D-01-0.358D-01 0.562D-02 0.275D+00 Coeff-Com: 0.763D+00 Coeff: -0.312D-04 0.344D-02-0.108D-01-0.358D-01 0.562D-02 0.275D+00 Coeff: 0.763D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.93D-07 DE=-1.47D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 1.09D+00 9.92D-01 9.92D-01 1.06D+00 CP: 1.04D+00 8.64D-01 E= -1403.72495111529 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72495111529 IErMin= 8 ErrMin= 4.41D-08 ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-04 0.253D-02-0.498D-02-0.192D-01-0.207D-01 0.712D-01 Coeff-Com: 0.345D+00 0.626D+00 Coeff: -0.949D-04 0.253D-02-0.498D-02-0.192D-01-0.207D-01 0.712D-01 Coeff: 0.345D+00 0.626D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.55D-07 DE=-1.56D-10 OVMax= 3.89D-07 Error on total polarization charges = 0.00948 SCF Done: E(RM062X) = -1403.72495112 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398789384490D+03 PE=-6.853049937329D+03 EE= 2.274482538403D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Fri Mar 2 23:46:07 2018, MaxMem= 3087007744 cpu: 9457.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 23:46:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50612599D+02 Leave Link 801 at Fri Mar 2 23:46:07 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 23:46:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 23:46:08 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 23:46:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 23:46:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40932 LenP2D= 88198. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Fri Mar 2 23:46:28 2018, MaxMem= 3087007744 cpu: 235.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 23:46:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:50:18 2018, MaxMem= 3087007744 cpu: 2754.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52225639D+00-3.46315022D-01 4.20974052D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000239659 -0.000190057 0.000168746 2 6 -0.000054367 -0.000013249 0.000052548 3 6 -0.000012812 -0.000000796 0.000023184 4 6 -0.000015572 -0.000004894 0.000089416 5 6 0.000026851 0.000026025 0.000027880 6 6 0.000026206 0.000019395 0.000098010 7 6 0.000060679 0.000032750 0.000061419 8 8 -0.000032521 0.000011360 -0.000129147 9 14 -0.000048555 0.000059519 -0.000143481 10 1 -0.000041728 -0.000015951 -0.000015303 11 6 -0.000014064 -0.000198917 0.000149314 12 6 -0.000141854 0.000037696 0.000018585 13 6 0.000041461 -0.000007528 -0.000057916 14 6 0.000040680 -0.000018039 -0.000063471 15 6 0.000095340 -0.000038398 -0.000049395 16 6 0.000103191 -0.000044111 -0.000053879 17 6 0.000155955 -0.000066878 -0.000040761 18 6 0.000156180 -0.000077827 -0.000050733 19 1 0.000000689 0.000002034 -0.000004525 20 1 0.000007530 -0.000002409 -0.000004070 21 1 0.000008063 -0.000007327 -0.000000299 22 1 0.000016432 -0.000006643 -0.000001694 23 1 0.000017646 -0.000007454 0.000006789 24 1 -0.000027821 0.000020388 -0.000018138 25 1 -0.000002674 0.000020778 0.000014833 26 6 -0.000061262 0.000018212 0.000028811 27 6 -0.000028908 0.000137655 -0.000010632 28 1 0.000010092 0.000004051 0.000013520 29 1 -0.000000674 -0.000000689 -0.000001395 30 1 -0.000010092 -0.000000493 0.000006901 31 1 0.000004728 0.000000463 -0.000003281 32 1 -0.000005784 -0.000010009 0.000016898 33 1 -0.000020564 0.000030231 -0.000031464 34 1 -0.000065433 0.000103711 -0.000143487 35 1 0.000173845 0.000099411 0.000077508 36 1 0.000013444 0.000002043 0.000005259 37 1 0.000002500 0.000002260 0.000011486 38 1 -0.000047730 -0.000007906 0.000031876 39 8 -0.000076231 0.000124076 -0.000029934 40 1 -0.000012461 -0.000036795 -0.000046521 41 1 -0.000000744 0.000004316 -0.000003458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239659 RMS 0.000065911 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:50:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 300 Point Number: 195 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.726544 -0.318260 -1.112269 2 6 1.820826 -0.428716 0.714264 3 6 2.996036 -0.722995 1.408100 4 6 0.647826 -0.227707 1.439763 5 6 2.996718 -0.819923 2.790585 6 6 0.644567 -0.335656 2.825412 7 6 1.817736 -0.629797 3.502130 8 8 -1.416366 -0.244675 -2.248880 9 14 -2.665251 0.712220 -1.808539 10 1 -0.508965 -0.031981 -1.974485 11 6 2.085875 -2.071061 -1.650816 12 6 3.419987 0.273417 -1.626358 13 6 -2.719886 1.062164 0.016798 14 6 -3.171949 0.102008 0.927417 15 6 -2.253302 2.279402 0.515840 16 6 -3.155475 0.351205 2.291966 17 6 -2.230734 2.533870 1.881474 18 6 -2.683117 1.568581 2.769587 19 1 -3.546407 -0.847988 0.562717 20 1 -1.904695 3.044432 -0.170462 21 1 -3.512564 -0.400475 2.984949 22 1 -1.864814 3.483272 2.251410 23 1 -2.671046 1.764637 3.834687 24 1 3.282943 0.934725 -2.483421 25 1 3.882091 0.863662 -0.835016 26 6 3.249979 -1.958679 -2.637010 27 6 4.234991 -0.959265 -2.034533 28 1 1.818017 -0.708274 4.581894 29 1 3.921774 -0.878900 0.866919 30 1 -0.274375 0.018186 0.923082 31 1 3.710846 -2.930002 -2.822874 32 1 2.887222 -1.579233 -3.596652 33 1 4.707178 -1.408989 -1.157585 34 1 2.373363 -2.664088 -0.780347 35 1 1.198770 -2.525045 -2.091601 36 1 3.916833 -1.045400 3.314946 37 1 -0.278397 -0.180923 3.369400 38 1 5.032027 -0.697647 -2.732390 39 8 -4.025829 -0.113010 -2.199578 40 1 -3.963328 -0.731890 -2.930778 41 1 -2.594131 2.008158 -2.517619 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11619 NET REACTION COORDINATE UP TO THIS POINT = 22.63488 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. Point Number196 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:50:18 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.723691 -0.320016 -1.110262 2 6 0 1.819520 -0.429403 0.716190 3 6 0 2.995551 -0.723039 1.408955 4 6 0 0.647268 -0.227993 1.442805 5 6 0 2.997796 -0.819047 2.791506 6 6 0 0.645591 -0.335071 2.828561 7 6 0 1.819545 -0.628632 3.504199 8 8 0 -1.418023 -0.244669 -2.252177 9 14 0 -2.665955 0.712874 -1.810582 10 1 0 -0.510877 -0.034383 -1.975150 11 6 0 2.086195 -2.071942 -1.648978 12 6 0 3.415333 0.275439 -1.626110 13 6 0 -2.718686 1.061836 0.015006 14 6 0 -3.170677 0.101502 0.925472 15 6 0 -2.250280 2.278249 0.514367 16 6 0 -3.152218 0.349657 2.290212 17 6 0 -2.225783 2.531700 1.880176 18 6 0 -2.678010 1.566196 2.768151 19 1 0 -3.546483 -0.847863 0.560512 20 1 0 -1.901640 3.043374 -0.171812 21 1 0 -3.509062 -0.402238 2.983110 22 1 0 -1.858311 3.480407 2.250393 23 1 0 -2.664185 1.761367 3.833440 24 1 0 3.275659 0.936174 -2.483343 25 1 0 3.876893 0.867099 -0.835407 26 6 0 3.249521 -1.957722 -2.635638 27 6 0 4.232711 -0.955547 -2.034542 28 1 0 1.821058 -0.706362 4.584050 29 1 0 3.920708 -0.879156 0.866819 30 1 0 -0.275544 0.017513 0.926972 31 1 0 3.712530 -2.928122 -2.821124 32 1 0 2.885298 -1.579877 -3.595305 33 1 0 4.706628 -1.403652 -1.157828 34 1 0 2.373674 -2.664643 -0.779156 35 1 0 1.200162 -2.526055 -2.090025 36 1 0 3.918563 -1.043971 3.315022 37 1 0 -0.276768 -0.180093 3.373523 38 1 0 5.028458 -0.692638 -2.733147 39 8 0 -4.027610 -0.110876 -2.201093 40 1 0 -3.966517 -0.729996 -2.932337 41 1 0 -2.594499 2.009130 -2.519054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832232 0.000000 3 C 2.850703 1.396135 0.000000 4 C 2.772238 1.393811 2.400135 0.000000 5 C 4.134752 2.418077 1.385883 2.773684 0.000000 6 C 4.083731 2.418495 2.772745 1.389889 2.401765 7 C 4.625763 2.795119 2.404569 2.405014 1.390131 8 O 3.343653 4.396250 5.754334 4.233036 6.728158 9 Si 4.563585 5.273411 6.669326 4.737848 7.456814 10 H 2.413071 3.581913 4.921529 3.614028 5.970553 11 C 1.868387 2.891898 3.463730 3.876826 4.703049 12 C 1.866097 2.920581 3.222544 4.163396 4.570292 13 C 4.786487 4.828123 6.146656 3.877102 6.627583 14 C 5.317587 5.022721 6.239871 3.866899 6.509958 15 C 5.018251 4.892380 6.109562 3.941958 6.505452 16 C 5.982155 5.272823 6.302568 3.935464 6.280115 17 C 5.716060 5.146598 6.170713 4.007695 6.272464 18 C 6.162374 5.331110 6.267161 4.004140 6.156680 19 H 5.553813 5.384545 6.598003 4.330153 6.914171 20 H 5.033498 5.166794 6.377082 4.450367 6.906810 21 H 6.644107 5.790807 6.700065 4.435988 6.523009 22 H 6.210311 5.582727 6.475875 4.547786 6.508448 23 H 6.930065 5.883904 6.639504 4.542952 6.308898 24 H 2.423214 3.771227 4.240451 4.866041 5.566151 25 H 2.474079 2.884641 2.888332 4.101213 4.095168 26 C 2.708692 3.951634 4.236470 5.137838 5.551022 27 C 2.748340 3.696869 3.666373 5.047442 4.983411 28 H 5.708234 3.877763 3.385401 3.387335 2.147236 29 H 3.008051 2.154057 1.083605 3.386913 2.135369 30 H 2.874229 2.152546 3.388331 1.085329 3.858896 31 H 3.699290 4.726487 4.823901 5.904881 6.038267 32 H 3.018613 4.587861 5.078282 5.676171 6.432953 33 H 3.174026 3.577219 3.159017 4.962244 4.342707 34 H 2.455481 2.745805 2.990716 3.722210 4.067602 35 H 2.469945 3.557302 4.326332 4.250608 5.474917 36 H 4.992466 3.396705 2.141972 3.856473 1.082807 37 H 4.911796 3.393817 3.855177 2.140983 3.386706 38 H 3.700553 4.718528 4.614179 6.070362 5.887390 39 O 5.857569 6.542242 7.920352 5.928423 8.647768 40 H 5.988865 6.846921 8.204709 6.378157 9.015097 41 H 5.104546 5.991395 7.358170 5.586600 8.214281 6 7 8 9 10 6 C 0.000000 7 C 1.385941 0.000000 8 O 5.484577 6.615523 0.000000 9 Si 5.795359 7.082814 1.633778 0.000000 10 H 4.950098 5.983918 0.971534 2.286884 0.000000 11 C 5.014023 5.358124 3.997790 5.510377 3.317050 12 C 5.280936 5.448298 4.901408 6.099791 3.953852 13 C 4.602804 5.968895 2.922122 1.859389 3.168097 14 C 4.286752 5.664384 3.645420 2.848598 3.937843 15 C 4.535527 5.826880 3.835561 2.833474 3.817261 16 C 3.896413 5.210494 4.898363 4.145466 5.031648 17 C 4.166845 5.384220 5.043515 4.138064 4.938544 18 C 3.829464 5.058364 5.483657 4.657585 5.455018 19 H 4.793797 6.124346 3.578464 2.972090 4.038098 20 H 5.186957 6.390924 3.920846 2.949742 3.828686 21 H 4.158069 5.358810 5.639637 4.993374 5.805926 22 H 4.600182 5.655340 5.860306 4.980266 5.659023 23 H 4.044682 5.091594 6.527774 5.740586 6.449897 24 H 6.062149 6.357637 4.845459 5.983749 3.941839 25 H 5.031023 5.030117 5.592799 6.616919 4.622144 26 C 6.266652 6.442741 4.986738 6.542603 4.275052 27 C 6.074717 6.050446 5.699430 7.101083 4.832566 28 H 2.145068 1.082645 7.578839 7.939700 6.993753 29 H 3.856274 3.381334 6.215526 7.286095 5.331921 30 H 2.142159 3.383638 3.388361 3.700243 2.912110 31 H 6.931737 6.991478 5.817835 7.413712 5.189082 32 H 6.916061 7.241800 4.701632 6.265649 4.067857 33 H 5.790093 5.538086 6.328680 7.698101 5.455756 34 H 4.629125 4.774885 4.733184 6.153805 4.082806 35 H 5.412989 5.939629 3.476479 5.051298 3.024778 36 H 3.384011 2.148062 7.753176 8.527262 6.973172 37 H 1.082473 2.147741 5.740656 5.777590 5.355776 38 H 7.090133 7.014678 6.479902 7.875950 5.629573 39 O 6.869243 8.185821 2.613514 1.638648 3.524814 40 H 7.390227 8.655506 2.681973 2.243137 3.652606 41 H 6.677608 7.919669 2.556351 1.478959 2.968714 11 12 13 14 15 11 C 0.000000 12 C 2.697653 0.000000 13 C 5.972964 6.398271 0.000000 14 C 6.243906 7.065151 1.398387 0.000000 15 C 6.512238 6.379032 1.395860 2.398826 0.000000 16 C 6.987299 7.646948 2.423161 1.387240 2.772469 17 C 7.227836 7.014766 2.425348 2.776715 1.389342 18 C 7.446122 7.622625 2.799257 2.404893 2.401981 19 H 6.173110 7.383089 2.151691 1.084306 3.384501 20 H 6.652166 6.168197 2.151502 3.386606 1.085269 21 H 7.453259 8.345742 3.402624 2.145258 3.855417 22 H 7.848109 7.287690 3.403922 3.859368 2.147699 23 H 8.204711 8.305131 3.882364 3.386438 3.384484 24 H 3.340622 1.091297 6.495361 7.339751 6.428330 25 H 3.536448 1.090097 6.653029 7.304456 6.430823 26 C 1.529663 2.456349 7.194661 7.625015 7.623240 27 C 2.450005 1.533052 7.522792 8.042959 7.680073 28 H 6.386372 6.486272 6.679219 6.241414 6.484290 29 H 3.334279 2.793419 6.969548 7.159111 6.940787 30 H 4.071751 4.495256 2.809135 2.896351 3.029975 31 H 2.179893 3.432083 8.082323 8.402033 8.589930 32 H 2.160759 2.756967 7.170609 7.742048 7.625529 33 H 2.748546 2.169349 7.911350 8.285986 8.046812 34 H 1.091114 3.232100 6.359990 6.426285 6.891032 35 H 1.088943 3.601468 5.715023 5.924653 6.462951 36 H 5.390325 5.138956 7.705687 7.568314 7.545557 37 H 5.864146 6.231809 4.334165 3.800915 4.255933 38 H 3.425612 2.182860 8.405283 9.013433 8.506030 39 O 6.444318 7.475109 2.828362 3.248823 4.029956 40 H 6.331126 7.563652 3.668047 4.025846 4.886181 41 H 6.270653 6.318317 2.708182 3.979420 3.064727 16 17 18 19 20 16 C 0.000000 17 C 2.405769 0.000000 18 C 1.390419 1.387518 0.000000 19 H 2.140411 3.860986 3.384611 0.000000 20 H 3.857670 2.139517 3.380560 4.287603 0.000000 21 H 1.082955 3.386925 2.147461 2.463526 4.940606 22 H 3.387828 1.082655 2.145736 4.943637 2.461697 23 H 2.147709 2.144959 1.083108 4.277685 4.273998 24 H 8.027978 7.200823 7.963748 7.680460 6.048792 25 H 7.710101 6.883890 7.512731 7.745721 6.210312 26 C 8.400611 8.398002 8.760968 7.591629 7.590511 27 C 8.657033 8.318536 8.785391 8.201326 7.555884 28 H 5.577665 5.845759 5.357577 6.709647 7.108954 29 H 7.318628 7.102125 7.289574 7.473536 7.096812 30 H 3.200625 3.321621 3.400030 3.403264 3.606571 31 H 9.164844 9.336779 9.606139 8.273827 8.613741 32 H 8.649510 8.544537 9.018966 7.692494 7.483952 33 H 8.759254 8.530813 8.875031 8.448398 8.026050 34 H 7.003036 7.431623 7.483508 6.335902 7.157418 35 H 6.811711 7.285635 7.442352 5.689667 6.657271 36 H 7.279312 7.252392 7.115253 7.959440 7.920806 37 H 3.118079 3.658219 3.030176 4.364628 5.059679 38 H 9.656293 9.181673 9.734283 9.187051 8.279160 39 O 4.598937 5.185224 5.415475 2.898464 4.311267 40 H 5.394789 6.068698 6.279196 3.519988 5.111021 41 H 5.118001 4.445476 5.306382 4.307251 2.656926 21 22 23 24 25 21 H 0.000000 22 H 4.282147 0.000000 23 H 2.473472 2.471956 0.000000 24 H 8.815095 7.432296 8.710019 0.000000 25 H 8.410982 7.017415 8.086009 1.755548 0.000000 26 C 8.925710 8.918324 9.521161 2.898019 3.407939 27 C 9.242187 8.668270 9.454205 2.167021 2.210558 28 H 5.573659 6.042578 5.174023 7.400124 6.006060 29 H 7.740002 7.370016 7.689865 3.864596 2.439037 30 H 3.854806 4.030910 4.146587 5.008516 4.590263 31 H 9.603157 9.890592 10.341036 3.903555 4.286467 32 H 9.249336 9.070860 9.856314 2.778373 3.819424 33 H 9.254607 8.863883 9.447697 3.046219 2.439001 34 H 7.340279 8.052919 8.139141 4.084570 3.838755 35 H 7.240448 8.016924 8.270586 4.055789 4.500273 36 H 7.462681 7.414561 7.174347 6.160790 4.569462 37 H 3.263357 4.142700 3.111358 6.940364 6.005381 38 H 10.278579 9.469824 10.407640 2.405772 2.712987 39 O 5.218213 6.117099 6.463730 7.383341 8.081009 40 H 5.942154 7.002336 7.326574 7.444919 8.274473 41 H 6.076589 5.045221 6.357705 5.967518 6.783644 26 27 28 29 30 26 C 0.000000 27 C 1.527198 0.000000 28 H 7.465273 7.048682 0.000000 29 H 3.725722 2.919088 4.272726 0.000000 30 H 5.387005 5.481037 4.277143 4.291406 0.000000 31 H 1.091082 2.186402 7.959302 4.224042 6.215282 32 H 1.093794 2.154366 8.294425 4.633966 5.744003 33 H 2.148041 1.092714 6.463891 2.234270 5.584634 34 H 2.171030 2.820110 5.736220 2.879325 4.138017 35 H 2.195580 3.415542 6.945507 4.342416 4.213041 36 H 6.057468 5.359509 2.474659 2.453745 4.941666 37 H 7.190597 7.084058 2.478550 4.938730 2.454518 38 H 2.185078 1.091048 7.989304 3.771162 6.483304 39 O 7.520393 8.305065 8.977733 8.554420 4.886642 40 H 7.325745 8.251317 9.486445 8.755807 5.392246 41 H 7.064141 7.458878 8.793471 7.890137 4.606429 31 32 33 34 35 31 H 0.000000 32 H 1.761089 0.000000 33 H 2.465521 3.047884 0.000000 34 H 2.455930 3.060911 2.678836 0.000000 35 H 2.647293 2.449654 3.797906 1.764856 0.000000 36 H 6.422209 7.007672 4.555963 4.666428 6.229030 37 H 7.863830 7.779628 6.845762 5.517478 6.126599 38 H 2.595534 2.474601 1.758052 3.841194 4.293121 39 O 8.260211 7.203478 8.890815 7.037050 5.759776 40 H 7.988235 6.936079 8.878408 6.969725 5.534427 41 H 8.015381 6.638334 8.173523 7.039471 5.928864 36 37 38 39 40 36 H 0.000000 37 H 4.283749 0.000000 38 H 6.159193 8.105525 0.000000 39 O 9.718017 6.719371 9.090320 0.000000 40 H 10.064917 7.326698 8.997258 0.960083 0.000000 41 H 9.261633 6.699779 8.090419 2.578630 3.091285 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3546271 0.1984377 0.1411272 Leave Link 202 at Fri Mar 2 23:50:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.2235385626 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027663231 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.2207722394 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3461 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 173 GePol: Fraction of low-weight points (<1% of avg) = 5.00% GePol: Cavity surface area = 394.075 Ang**2 GePol: Cavity volume = 495.403 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147355420 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.2060366974 Hartrees. Leave Link 301 at Fri Mar 2 23:50:19 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40934 LenP2D= 88206. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.16D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Fri Mar 2 23:50:22 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:50:22 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000035 0.000065 0.000008 Rot= 1.000000 0.000004 -0.000005 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18731002114 Leave Link 401 at Fri Mar 2 23:50:29 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 6.14D-15 for 1108 265. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 2346 2317. E= -1403.72495191088 DIIS: error= 9.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72495191088 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.86D-04 OVMax= 7.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1403.72496871338 Delta-E= -0.000016802499 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72496871338 IErMin= 2 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-01 0.108D+01 Coeff: -0.819D-01 0.108D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.00D-04 DE=-1.68D-05 OVMax= 2.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.06D+00 E= -1403.72496945175 Delta-E= -0.000000738365 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72496945175 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 4.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.480D+00 0.578D+00 Coeff: -0.581D-01 0.480D+00 0.578D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=5.10D-05 DE=-7.38D-07 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.08D+00 7.86D-01 E= -1403.72496968033 Delta-E= -0.000000228580 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72496968033 IErMin= 4 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.848D-01 0.139D+00 0.944D+00 Coeff: 0.118D-02-0.848D-01 0.139D+00 0.944D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.24D-05 DE=-2.29D-07 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.08D+00 9.18D-01 1.07D+00 E= -1403.72496969901 Delta-E= -0.000000018688 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72496969901 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.590D-01 0.404D-01 0.421D+00 0.595D+00 Coeff: 0.295D-02-0.590D-01 0.404D-01 0.421D+00 0.595D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=3.89D-06 DE=-1.87D-08 OVMax= 9.50D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.08D+00 9.24D-01 1.12D+00 8.49D-01 E= -1403.72496970065 Delta-E= -0.000000001633 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72496970065 IErMin= 6 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.124D-01-0.202D-02 0.354D-01 0.242D+00 0.736D+00 Coeff: 0.107D-02-0.124D-01-0.202D-02 0.354D-01 0.242D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=1.48D-06 DE=-1.63D-09 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.08D+00 9.31D-01 1.13D+00 9.29D-01 CP: 9.82D-01 E= -1403.72496970085 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72496970085 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04 0.309D-02-0.561D-02-0.418D-01 0.125D-01 0.274D+00 Coeff-Com: 0.758D+00 Coeff: 0.155D-04 0.309D-02-0.561D-02-0.418D-01 0.125D-01 0.274D+00 Coeff: 0.758D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=6.54D-07 DE=-1.99D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.20D-09 CP: 1.00D+00 1.08D+00 9.32D-01 1.13D+00 9.50D-01 CP: 1.07D+00 9.57D-01 E= -1403.72496970091 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72496970091 IErMin= 8 ErrMin= 4.46D-08 ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.264D-02-0.251D-02-0.237D-01-0.162D-01 0.650D-01 Coeff-Com: 0.361D+00 0.614D+00 Coeff: -0.886D-04 0.264D-02-0.251D-02-0.237D-01-0.162D-01 0.650D-01 Coeff: 0.361D+00 0.614D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=1.81D-07 DE=-6.46D-11 OVMax= 3.64D-07 Error on total polarization charges = 0.00947 SCF Done: E(RM062X) = -1403.72496970 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 KE= 1.398790828563D+03 PE=-6.853356639887D+03 EE= 2.274634804926D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.25 (included in total energy above) Leave Link 502 at Sat Mar 3 00:03:41 2018, MaxMem= 3087007744 cpu: 9424.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 00:03:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.50984434D+02 Leave Link 801 at Sat Mar 3 00:03:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 00:03:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 00:03:42 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 00:03:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 00:03:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40934 LenP2D= 88206. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Sat Mar 3 00:04:02 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 00:04:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 00:07:52 2018, MaxMem= 3087007744 cpu: 2762.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52332373D+00-3.47245300D-01 4.22885869D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000250026 -0.000092747 0.000148282 2 6 -0.000029233 -0.000023879 0.000071479 3 6 -0.000015436 -0.000003388 0.000033700 4 6 -0.000015674 -0.000009617 0.000106345 5 6 0.000038150 0.000027349 0.000024329 6 6 0.000037288 0.000019869 0.000094517 7 6 0.000056887 0.000037985 0.000068394 8 8 -0.000067688 0.000005242 -0.000141313 9 14 -0.000058935 0.000043989 -0.000158460 10 1 -0.000007770 -0.000005875 0.000001589 11 6 0.000075660 0.000176378 -0.000014086 12 6 -0.000165463 0.000098107 -0.000006178 13 6 0.000041244 -0.000006022 -0.000049904 14 6 0.000040736 -0.000014609 -0.000048196 15 6 0.000099172 -0.000039393 -0.000034299 16 6 0.000104641 -0.000051115 -0.000061914 17 6 0.000164130 -0.000069742 -0.000048387 18 6 0.000166319 -0.000081911 -0.000036760 19 1 -0.000000231 0.000002749 -0.000001361 20 1 0.000006537 -0.000001152 -0.000002550 21 1 0.000005888 -0.000000114 -0.000008335 22 1 0.000009592 -0.000011600 -0.000006995 23 1 0.000010202 -0.000009881 -0.000023884 24 1 0.000003469 -0.000027736 0.000036869 25 1 -0.000023838 -0.000009870 -0.000018405 26 6 0.000039506 0.000066483 0.000044518 27 6 -0.000111635 0.000098475 -0.000006087 28 1 0.000002985 0.000003690 -0.000008687 29 1 -0.000006349 -0.000001194 0.000003271 30 1 0.000004153 -0.000000878 0.000010481 31 1 0.000000575 0.000011520 0.000008693 32 1 -0.000002155 0.000005909 -0.000005102 33 1 0.000012449 0.000001827 0.000015775 34 1 0.000100932 -0.000128827 0.000192076 35 1 -0.000215001 -0.000146546 -0.000082625 36 1 -0.000006297 0.000003014 -0.000004944 37 1 0.000006151 0.000002309 0.000003673 38 1 0.000022018 0.000027929 -0.000031117 39 8 -0.000072492 0.000059470 -0.000100117 40 1 0.000000641 0.000043492 0.000037954 41 1 -0.000001104 0.000000312 -0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250026 RMS 0.000068149 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 00:07:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 300 Point Number: 196 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.723691 -0.320016 -1.110262 2 6 1.819520 -0.429403 0.716190 3 6 2.995551 -0.723039 1.408955 4 6 0.647268 -0.227993 1.442805 5 6 2.997796 -0.819047 2.791506 6 6 0.645591 -0.335071 2.828561 7 6 1.819545 -0.628632 3.504199 8 8 -1.418023 -0.244669 -2.252177 9 14 -2.665955 0.712874 -1.810582 10 1 -0.510877 -0.034383 -1.975150 11 6 2.086195 -2.071942 -1.648978 12 6 3.415333 0.275439 -1.626110 13 6 -2.718686 1.061836 0.015006 14 6 -3.170677 0.101502 0.925472 15 6 -2.250280 2.278249 0.514367 16 6 -3.152218 0.349657 2.290212 17 6 -2.225783 2.531700 1.880176 18 6 -2.678010 1.566196 2.768151 19 1 -3.546483 -0.847863 0.560512 20 1 -1.901640 3.043374 -0.171812 21 1 -3.509062 -0.402238 2.983110 22 1 -1.858311 3.480407 2.250393 23 1 -2.664185 1.761367 3.833440 24 1 3.275659 0.936174 -2.483343 25 1 3.876893 0.867099 -0.835407 26 6 3.249521 -1.957722 -2.635638 27 6 4.232711 -0.955547 -2.034542 28 1 1.821058 -0.706362 4.584050 29 1 3.920708 -0.879156 0.866819 30 1 -0.275544 0.017513 0.926972 31 1 3.712530 -2.928122 -2.821124 32 1 2.885298 -1.579877 -3.595305 33 1 4.706628 -1.403652 -1.157828 34 1 2.373674 -2.664643 -0.779156 35 1 1.200162 -2.526055 -2.090025 36 1 3.918563 -1.043971 3.315022 37 1 -0.276768 -0.180093 3.373523 38 1 5.028458 -0.692638 -2.733147 39 8 -4.027610 -0.110876 -2.201093 40 1 -3.966517 -0.729996 -2.932337 41 1 -2.594499 2.009130 -2.519054 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11592 NET REACTION COORDINATE UP TO THIS POINT = 22.75080 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. Point Number197 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 00:07:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.720675 -0.321672 -1.108507 2 6 0 1.818268 -0.429859 0.718000 3 6 0 2.995000 -0.723192 1.409704 4 6 0 0.646801 -0.228007 1.445713 5 6 0 2.998680 -0.818428 2.792278 6 6 0 0.646557 -0.334390 2.831508 7 6 0 1.821161 -0.627619 3.506081 8 8 0 -1.419625 -0.244579 -2.255367 9 14 0 -2.666617 0.713565 -1.812512 10 1 0 -0.512743 -0.036818 -1.975527 11 6 0 2.087214 -2.073273 -1.646001 12 6 0 3.410696 0.277242 -1.625615 13 6 0 -2.717416 1.061500 0.013326 14 6 0 -3.169471 0.101027 0.923602 15 6 0 -2.247148 2.277064 0.512999 16 6 0 -3.149196 0.348181 2.288470 17 6 0 -2.220866 2.529527 1.878928 18 6 0 -2.673123 1.563861 2.766708 19 1 0 -3.546720 -0.847666 0.558389 20 1 0 -1.898435 3.042280 -0.173042 21 1 0 -3.506132 -0.403790 2.981211 22 1 0 -1.852004 3.477579 2.249394 23 1 0 -2.657965 1.758292 3.832061 24 1 0 3.269369 0.937889 -2.482415 25 1 0 3.871540 0.869416 -0.835008 26 6 0 3.248786 -1.956319 -2.634705 27 6 0 4.230403 -0.951905 -2.035056 28 1 0 1.823714 -0.704845 4.585933 29 1 0 3.919559 -0.879776 0.866691 30 1 0 -0.276493 0.017357 0.930709 31 1 0 3.713786 -2.925666 -2.820575 32 1 0 2.882384 -1.579436 -3.593956 33 1 0 4.706704 -1.398819 -1.158973 34 1 0 2.379787 -2.663991 -0.775391 35 1 0 1.201248 -2.532368 -2.084322 36 1 0 3.919932 -1.043156 3.314951 37 1 0 -0.275238 -0.179106 3.377312 38 1 0 5.024591 -0.687004 -2.734881 39 8 0 -4.029216 -0.108803 -2.202652 40 1 0 -3.968658 -0.727899 -2.933851 41 1 0 -2.594894 2.010136 -2.520354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832309 0.000000 3 C 2.850703 1.396136 0.000000 4 C 2.772367 1.393788 2.400113 0.000000 5 C 4.134753 2.418054 1.385855 2.773656 0.000000 6 C 4.083822 2.418457 2.772702 1.389872 2.401731 7 C 4.625810 2.795087 2.404544 2.404979 1.390134 8 O 3.344056 4.399908 5.757667 4.238913 6.732713 9 Si 4.562420 5.274951 6.670896 4.741448 7.459670 10 H 2.412679 3.583739 4.922922 3.617455 5.972685 11 C 1.868517 2.891651 3.461810 3.877949 4.701460 12 C 1.866084 2.920333 3.222860 4.162625 4.570342 13 C 4.782084 4.826298 6.145461 3.877179 6.628005 14 C 5.312407 5.020125 6.238296 3.865850 6.510255 15 C 5.012617 4.888463 6.106204 3.939578 6.503529 16 C 5.975265 5.267582 6.298509 3.930881 6.277832 17 C 5.708751 5.140070 6.164869 4.001897 6.267907 18 C 6.154510 5.323976 6.260966 3.997214 6.151854 19 H 5.549834 5.383599 6.598055 4.330928 6.916167 20 H 5.028839 5.163680 6.374133 4.448975 6.905065 21 H 6.637171 5.785503 6.695997 4.431197 6.520751 22 H 6.202728 5.575315 6.468772 4.541068 6.502271 23 H 6.921556 5.875546 6.631862 4.534481 6.302243 24 H 2.423339 3.770820 4.240643 4.864912 5.565995 25 H 2.473806 2.883726 2.888504 4.099387 4.094863 26 C 2.708593 3.951847 4.235830 5.138794 5.550630 27 C 2.748531 3.697330 3.666729 5.047969 4.983785 28 H 5.708246 3.877699 3.385362 3.387252 2.147240 29 H 3.007985 2.154056 1.083601 3.386889 2.135338 30 H 2.874373 2.152504 3.388291 1.085313 3.858851 31 H 3.699251 4.726897 4.823153 5.906351 6.037876 32 H 3.018112 4.587684 5.077642 5.676483 6.432468 33 H 3.174769 3.578403 3.159826 4.963668 4.343568 34 H 2.455982 2.745336 2.986608 3.724320 4.064159 35 H 2.471679 3.557284 4.324220 4.251898 5.472620 36 H 4.992419 3.396656 2.141925 3.856410 1.082772 37 H 4.911879 3.393756 3.855122 2.140939 3.386670 38 H 3.700598 4.719007 4.614991 6.070675 5.888215 39 O 5.856937 6.544185 7.922512 5.932108 8.651254 40 H 5.988773 6.849333 8.207254 6.382236 9.018899 41 H 5.104388 5.993039 7.359575 5.589951 8.216623 6 7 8 9 10 6 C 0.000000 7 C 1.385903 0.000000 8 O 5.491217 6.621457 0.000000 9 Si 5.800194 7.087056 1.633754 0.000000 10 H 4.953797 5.987001 0.971550 2.286662 0.000000 11 C 5.014707 5.357672 4.001670 5.512994 3.318962 12 C 5.280198 5.447907 4.899069 6.095822 3.951512 13 C 4.605102 5.970857 2.921827 1.859388 3.165821 14 C 4.288561 5.666262 3.645168 2.848576 3.934737 15 C 4.535273 5.826393 3.835013 2.833458 3.815098 16 C 3.894680 5.209530 4.897881 4.145412 5.028000 17 C 4.163117 5.380815 5.042821 4.138011 4.935649 18 C 3.824635 5.054488 5.482969 4.657499 5.451441 19 H 4.797300 6.127924 3.578472 2.972069 4.035247 20 H 5.187119 6.390579 3.920303 2.949725 3.827524 21 H 4.155966 5.357764 5.639202 4.993300 5.802094 22 H 4.594864 5.650138 5.859546 4.980205 5.656374 23 H 4.037362 5.085411 6.527002 5.740446 6.446121 24 H 6.060991 6.356902 4.841120 5.977878 3.938447 25 H 5.029215 5.028939 5.590602 6.612663 4.619955 26 C 6.267514 6.443044 4.986783 6.541887 4.274120 27 C 6.075255 6.050935 5.698391 7.098747 4.830979 28 H 2.144981 1.082612 7.585148 7.944498 6.997002 29 H 3.856228 3.381307 6.217524 7.286603 5.332362 30 H 2.142144 3.383591 3.395061 3.704411 2.916326 31 H 6.933155 6.992112 5.818900 7.414159 5.188747 32 H 6.916332 7.241732 4.699037 6.262812 4.065203 33 H 5.791523 5.539299 6.329791 7.697736 5.455679 34 H 4.630426 4.773875 4.741245 6.160333 4.087675 35 H 5.413332 5.938431 3.483132 5.056713 3.029417 36 H 3.383940 2.148032 7.757385 8.529922 6.974989 37 H 1.082461 2.147704 5.748128 5.783582 5.359994 38 H 7.090572 7.015348 6.477160 7.871916 5.626849 39 O 6.874336 8.190587 2.613652 1.638650 3.524535 40 H 7.395567 8.660530 2.681699 2.242884 3.652304 41 H 6.681783 7.923207 2.556407 1.478945 2.970220 11 12 13 14 15 11 C 0.000000 12 C 2.697580 0.000000 13 C 5.971988 6.391787 0.000000 14 C 6.242049 7.058906 1.398379 0.000000 15 C 6.509486 6.370569 1.395858 2.398836 0.000000 16 C 6.983086 7.639193 2.423126 1.387214 2.772468 17 C 7.222911 7.004933 2.425311 2.776709 1.389313 18 C 7.440535 7.613195 2.799185 2.404846 2.401940 19 H 6.172735 7.378409 2.151686 1.084305 3.384507 20 H 6.650104 6.159730 2.151500 3.386611 1.085269 21 H 7.448744 8.338414 3.402571 2.145212 3.855397 22 H 7.842416 7.276940 3.403876 3.859346 2.147660 23 H 8.197974 8.295081 3.882240 3.386340 3.384385 24 H 3.341283 1.091116 6.487342 7.332118 6.418556 25 H 3.535668 1.090003 6.646120 7.297874 6.421600 26 C 1.529857 2.456272 7.191305 7.621564 7.618062 27 C 2.449916 1.533089 7.518102 8.038685 7.673167 28 H 6.385846 6.485856 6.682108 6.244517 6.484789 29 H 3.330997 2.794498 6.967512 7.156784 6.936787 30 H 4.073976 4.494184 2.808902 2.894196 3.027249 31 H 2.179894 3.431969 8.080152 8.399938 8.585677 32 H 2.161180 2.756943 7.165528 7.736746 7.619172 33 H 2.748420 2.169463 7.908540 8.283766 8.041372 34 H 1.092020 3.230557 6.362612 6.428543 6.890754 35 H 1.089876 3.603606 5.715938 5.923306 6.462828 36 H 5.388046 5.139256 7.706146 7.568840 7.543717 37 H 5.865383 6.230861 4.338172 3.804701 4.257404 38 H 3.425724 2.182865 8.399321 9.008227 8.497801 39 O 6.448233 7.472234 2.828602 3.249101 4.030247 40 H 6.335785 7.561524 3.667889 4.025638 4.886120 41 H 6.273823 6.314316 2.708220 3.979405 3.064867 16 17 18 19 20 16 C 0.000000 17 C 2.405783 0.000000 18 C 1.390408 1.387516 0.000000 19 H 2.140388 3.860978 3.384570 0.000000 20 H 3.857670 2.139500 3.380532 4.287601 0.000000 21 H 1.082938 3.386929 2.147456 2.463482 4.940587 22 H 3.387826 1.082639 2.145733 4.943613 2.461673 23 H 2.147648 2.144898 1.083055 4.277597 4.273916 24 H 8.019169 7.190083 7.953512 7.674227 6.038863 25 H 7.701853 6.873051 7.502482 7.740834 6.200980 26 C 8.395389 8.391233 8.754196 7.589720 7.585490 27 C 8.651103 8.310145 8.777511 8.198808 7.548726 28 H 5.578264 5.843600 5.355199 6.714393 7.109373 29 H 7.314139 7.095970 7.283192 7.472710 7.093139 30 H 3.194586 3.315223 3.392109 3.403126 3.605430 31 H 9.160838 9.330839 9.600323 8.273477 8.609462 32 H 8.642836 8.536931 9.011217 7.688357 7.477911 33 H 8.755115 8.523612 8.868500 8.448201 8.020180 34 H 7.002148 7.428596 7.480180 6.340464 7.157341 35 H 6.807733 7.282924 7.437899 5.689054 6.658658 36 H 7.277503 7.248146 7.110941 7.961641 7.918982 37 H 3.118211 3.656134 3.026653 4.369885 5.061335 38 H 9.649687 9.172238 9.725672 9.183617 8.270361 39 O 4.599288 5.185577 5.415841 2.898632 4.311481 40 H 5.394637 6.068644 6.279088 3.519675 5.110982 41 H 5.118020 4.445598 5.306440 4.307163 2.657113 21 22 23 24 25 21 H 0.000000 22 H 4.282140 0.000000 23 H 2.473446 2.471913 0.000000 24 H 8.806743 7.420815 8.699365 0.000000 25 H 8.403251 7.005355 8.075027 1.755348 0.000000 26 C 8.920638 8.910653 9.513522 2.898285 3.407567 27 C 9.236739 8.658667 9.445520 2.166803 2.210455 28 H 5.574319 6.038460 5.169218 7.399326 6.004872 29 H 7.735544 7.362700 7.682229 3.865639 2.440852 30 H 3.848700 4.024215 4.137645 5.006989 4.588022 31 H 9.599365 9.883530 10.334227 3.903706 4.286025 32 H 9.242733 9.062702 9.847925 2.778887 3.819307 33 H 9.251047 8.855104 9.440133 3.045921 2.438718 34 H 7.339251 8.048370 8.134134 4.083972 3.835864 35 H 7.235322 8.013919 8.264797 4.059346 4.501487 36 H 7.461005 7.408624 7.168280 6.160943 4.569730 37 H 3.262829 4.138809 3.104464 6.938899 6.003233 38 H 10.272642 9.459086 10.398359 2.405166 2.713207 39 O 5.218531 6.117443 6.464065 7.378562 8.077705 40 H 5.941964 7.002306 7.326433 7.440946 8.271956 41 H 6.076562 5.045371 6.357717 5.961605 6.779115 26 27 28 29 30 26 C 0.000000 27 C 1.527088 0.000000 28 H 7.465563 7.049162 0.000000 29 H 3.724064 2.919240 4.272695 0.000000 30 H 5.388429 5.481546 4.277044 4.291363 0.000000 31 H 1.091058 2.186244 7.959948 4.221840 6.217382 32 H 1.093825 2.154325 8.294352 4.632778 5.744637 33 H 2.148049 1.092757 6.465073 2.234349 5.586106 34 H 2.170946 2.818293 5.735090 2.872413 4.142007 35 H 2.197082 3.417026 6.944033 4.339211 4.216067 36 H 6.056625 5.359785 2.474667 2.453705 4.941587 37 H 7.191771 7.084613 2.478460 4.938672 2.454478 38 H 2.185104 1.091175 7.990009 3.772212 6.483377 39 O 7.521256 8.304228 8.983147 8.555600 4.890480 40 H 7.327346 8.251218 9.492062 8.757348 5.396509 41 H 7.063599 7.456130 8.797416 7.890612 4.610421 31 32 33 34 35 31 H 0.000000 32 H 1.761160 0.000000 33 H 2.465374 3.047935 0.000000 34 H 2.455770 3.061564 2.676254 0.000000 35 H 2.647565 2.452202 3.798608 1.766232 0.000000 36 H 6.421138 7.006932 4.556478 4.661550 6.225844 37 H 7.865730 7.780108 6.847286 5.519850 6.127584 38 H 2.595604 2.474570 1.758187 3.839671 4.294945 39 O 8.262604 7.201993 8.892114 7.045663 5.765884 40 H 7.991430 6.935245 8.880440 6.979265 5.541275 41 H 8.015717 6.636130 8.172372 7.045552 5.935921 36 37 38 39 40 36 H 0.000000 37 H 4.283681 0.000000 38 H 6.160161 8.105866 0.000000 39 O 9.721414 6.725570 9.087850 0.000000 40 H 10.068602 7.333028 8.995543 0.959999 0.000000 41 H 9.263710 6.704927 8.085614 2.578394 3.091122 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3544054 0.1986444 0.1411921 Leave Link 202 at Sat Mar 3 00:07:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.3813965624 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027668637 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.3786296987 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3460 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 171 GePol: Fraction of low-weight points (<1% of avg) = 4.94% GePol: Cavity surface area = 394.032 Ang**2 GePol: Cavity volume = 495.398 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147317606 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.3638979381 Hartrees. Leave Link 301 at Sat Mar 3 00:07:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40937 LenP2D= 88221. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 00:07:56 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 00:07:57 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000060 0.000046 0.000037 Rot= 1.000000 0.000006 -0.000004 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18719877666 Leave Link 401 at Sat Mar 3 00:08:04 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1817. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2053 976. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2869. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-14 for 2346 2317. E= -1403.72496661946 DIIS: error= 9.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72496661946 IErMin= 1 ErrMin= 9.93D-05 ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=9.31D-04 OVMax= 7.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72498703965 Delta-E= -0.000020420187 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72498703965 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-01 0.110D+01 Coeff: -0.998D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.05D-04 DE=-2.04D-05 OVMax= 2.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.08D+00 E= -1403.72498796280 Delta-E= -0.000000923156 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72498796280 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.416D+00 0.637D+00 Coeff: -0.527D-01 0.416D+00 0.637D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=5.09D-05 DE=-9.23D-07 OVMax= 6.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 1.09D+00 8.59D-01 E= -1403.72498807662 Delta-E= -0.000000113820 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72498807662 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.747D-01 0.267D+00 0.808D+00 Coeff: 0.375D-03-0.747D-01 0.267D+00 0.808D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.69D-05 DE=-1.14D-07 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.09D+00 1.01D+00 9.05D-01 E= -1403.72498810106 Delta-E= -0.000000024439 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72498810106 IErMin= 5 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.494D-01 0.700D-01 0.309D+00 0.668D+00 Coeff: 0.266D-02-0.494D-01 0.700D-01 0.309D+00 0.668D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=3.11D-06 DE=-2.44D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.09D+00 1.02D+00 9.61D-01 9.42D-01 E= -1403.72498810237 Delta-E= -0.000000001304 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72498810237 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.134D-01 0.102D-02 0.451D-01 0.277D+00 0.689D+00 Coeff: 0.112D-02-0.134D-01 0.102D-02 0.451D-01 0.277D+00 0.689D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.30D-06 DE=-1.30D-09 OVMax= 3.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 1.09D+00 1.03D+00 9.68D-01 1.00D+00 CP: 9.60D-01 E= -1403.72498810262 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72498810262 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-04 0.261D-02-0.109D-01-0.310D-01 0.543D-02 0.274D+00 Coeff-Com: 0.760D+00 Coeff: 0.267D-04 0.261D-02-0.109D-01-0.310D-01 0.543D-02 0.274D+00 Coeff: 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=8.34D-07 DE=-2.53D-10 OVMax= 2.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.09D+00 1.03D+00 9.73D-01 1.04D+00 CP: 1.07D+00 8.59D-01 E= -1403.72498810264 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72498810264 IErMin= 8 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-04 0.242D-02-0.507D-02-0.180D-01-0.219D-01 0.594D-01 Coeff-Com: 0.353D+00 0.630D+00 Coeff: -0.879D-04 0.242D-02-0.507D-02-0.180D-01-0.219D-01 0.594D-01 Coeff: 0.353D+00 0.630D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=1.89D-07 DE=-2.41D-11 OVMax= 5.39D-07 Error on total polarization charges = 0.00947 SCF Done: E(RM062X) = -1403.72498810 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398789141995D+03 PE=-6.853669966123D+03 EE= 2.274791938087D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Sat Mar 3 00:21:21 2018, MaxMem= 3087007744 cpu: 9490.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 00:21:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51355924D+02 Leave Link 801 at Sat Mar 3 00:21:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 00:21:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 00:21:22 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 00:21:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 00:21:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40937 LenP2D= 88221. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Sat Mar 3 00:21:42 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 00:21:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 00:25:33 2018, MaxMem= 3087007744 cpu: 2764.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52521956D+00-3.47243276D-01 4.25151617D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249785 -0.000206787 0.000181304 2 6 -0.000062300 -0.000008084 0.000049138 3 6 -0.000015304 -0.000003651 0.000021124 4 6 -0.000014784 0.000003992 0.000088764 5 6 0.000025229 0.000022067 0.000028504 6 6 0.000026885 0.000027369 0.000102012 7 6 0.000063740 0.000034134 0.000061451 8 8 -0.000066983 0.000001726 -0.000145524 9 14 -0.000050274 0.000054060 -0.000145924 10 1 -0.000004133 -0.000007637 -0.000002796 11 6 -0.000048196 -0.000315624 0.000199188 12 6 -0.000137862 0.000021585 0.000032712 13 6 0.000041348 -0.000008450 -0.000060388 14 6 0.000036970 -0.000019213 -0.000069219 15 6 0.000101389 -0.000042948 -0.000053889 16 6 0.000102722 -0.000044360 -0.000053741 17 6 0.000164787 -0.000072882 -0.000039217 18 6 0.000160439 -0.000082826 -0.000056281 19 1 0.000000620 0.000002294 -0.000003764 20 1 0.000006342 -0.000002171 -0.000003437 21 1 0.000005521 -0.000007450 0.000002518 22 1 0.000013931 -0.000004210 0.000000147 23 1 0.000014824 -0.000004970 0.000014793 24 1 -0.000036293 0.000042136 -0.000043723 25 1 0.000007799 0.000025551 0.000023131 26 6 -0.000099622 0.000000237 0.000031180 27 6 -0.000044025 0.000151377 -0.000013910 28 1 0.000009146 0.000002659 0.000014675 29 1 0.000001390 -0.000000940 -0.000003136 30 1 -0.000012209 0.000001065 0.000003276 31 1 0.000003993 -0.000003248 -0.000007193 32 1 -0.000009501 -0.000008289 0.000013802 33 1 -0.000003688 0.000014144 -0.000012103 34 1 -0.000116923 0.000171692 -0.000243063 35 1 0.000287531 0.000177163 0.000125811 36 1 0.000014707 0.000000004 0.000006065 37 1 0.000000313 0.000002600 0.000010047 38 1 -0.000035942 -0.000003320 0.000022060 39 8 -0.000074355 0.000110520 -0.000040257 40 1 -0.000007935 -0.000022839 -0.000030904 41 1 0.000000489 0.000003524 -0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315624 RMS 0.000080765 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 00:25:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 300 Point Number: 197 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.720675 -0.321672 -1.108507 2 6 1.818268 -0.429859 0.718000 3 6 2.995000 -0.723192 1.409704 4 6 0.646801 -0.228007 1.445713 5 6 2.998680 -0.818428 2.792278 6 6 0.646557 -0.334390 2.831508 7 6 1.821161 -0.627619 3.506081 8 8 -1.419625 -0.244579 -2.255367 9 14 -2.666617 0.713565 -1.812512 10 1 -0.512743 -0.036818 -1.975527 11 6 2.087214 -2.073273 -1.646001 12 6 3.410696 0.277242 -1.625615 13 6 -2.717416 1.061500 0.013326 14 6 -3.169471 0.101027 0.923602 15 6 -2.247148 2.277064 0.512999 16 6 -3.149196 0.348181 2.288470 17 6 -2.220866 2.529527 1.878928 18 6 -2.673123 1.563861 2.766708 19 1 -3.546720 -0.847666 0.558389 20 1 -1.898435 3.042280 -0.173042 21 1 -3.506132 -0.403790 2.981211 22 1 -1.852004 3.477579 2.249394 23 1 -2.657965 1.758292 3.832061 24 1 3.269369 0.937889 -2.482415 25 1 3.871540 0.869416 -0.835008 26 6 3.248786 -1.956319 -2.634705 27 6 4.230403 -0.951905 -2.035056 28 1 1.823714 -0.704845 4.585933 29 1 3.919559 -0.879776 0.866691 30 1 -0.276493 0.017357 0.930709 31 1 3.713786 -2.925666 -2.820575 32 1 2.882384 -1.579436 -3.593956 33 1 4.706704 -1.398819 -1.158973 34 1 2.379787 -2.663991 -0.775391 35 1 1.201248 -2.532368 -2.084322 36 1 3.919932 -1.043156 3.314951 37 1 -0.275238 -0.179106 3.377312 38 1 5.024591 -0.687004 -2.734881 39 8 -4.029216 -0.108803 -2.202652 40 1 -3.968658 -0.727899 -2.933851 41 1 -2.594894 2.010136 -2.520354 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11568 NET REACTION COORDINATE UP TO THIS POINT = 22.86649 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. Point Number198 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 00:25:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.717909 -0.323402 -1.106425 2 6 0 1.816939 -0.430463 0.719950 3 6 0 2.994447 -0.723370 1.410555 4 6 0 0.646246 -0.228026 1.448756 5 6 0 2.999675 -0.817740 2.793185 6 6 0 0.647570 -0.333585 2.834654 7 6 0 1.822911 -0.626467 3.508130 8 8 0 -1.421216 -0.244543 -2.258707 9 14 0 -2.667284 0.714192 -1.814521 10 1 0 -0.514568 -0.039266 -1.976048 11 6 0 2.087468 -2.074105 -1.644099 12 6 0 3.406135 0.279256 -1.625351 13 6 0 -2.716213 1.061151 0.011557 14 6 0 -3.168320 0.100541 0.921660 15 6 0 -2.244030 2.275844 0.511555 16 6 0 -3.146088 0.346649 2.286717 17 6 0 -2.215833 2.527280 1.877658 18 6 0 -2.668062 1.561440 2.765283 19 1 0 -3.546993 -0.847480 0.556170 20 1 0 -1.895193 3.041126 -0.174352 21 1 0 -3.502892 -0.405496 2.979362 22 1 0 -1.845356 3.474603 2.248419 23 1 0 -2.651177 1.754984 3.830827 24 1 0 3.261985 0.939517 -2.482248 25 1 0 3.866585 0.872733 -0.835372 26 6 0 3.248148 -1.955423 -2.633318 27 6 0 4.228153 -0.948166 -2.035353 28 1 0 1.826670 -0.703020 4.588060 29 1 0 3.918379 -0.880329 0.866544 30 1 0 -0.277621 0.017122 0.934608 31 1 0 3.715241 -2.923848 -2.818939 32 1 0 2.880072 -1.580109 -3.592535 33 1 0 4.706800 -1.393485 -1.159691 34 1 0 2.379376 -2.664615 -0.774389 35 1 0 1.202678 -2.532507 -2.082889 36 1 0 3.921527 -1.042126 3.315006 37 1 0 -0.273595 -0.177921 3.381437 38 1 0 5.020724 -0.681736 -2.736370 39 8 0 -4.030880 -0.106797 -2.204167 40 1 0 -3.971302 -0.726160 -2.935279 41 1 0 -2.595265 2.011082 -2.521758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832189 0.000000 3 C 2.850388 1.396157 0.000000 4 C 2.772455 1.393793 2.400182 0.000000 5 C 4.134520 2.418088 1.385857 2.773784 0.000000 6 C 4.083851 2.418425 2.772692 1.389913 2.401775 7 C 4.625689 2.795068 2.404519 2.405061 1.390145 8 O 3.344858 4.403704 5.761149 4.244992 6.737540 9 Si 4.561570 5.276555 6.672548 4.745127 7.462720 10 H 2.412660 3.585716 4.924455 3.621104 5.975073 11 C 1.868322 2.891967 3.460926 3.879546 4.701071 12 C 1.866170 2.920562 3.223581 4.162266 4.570785 13 C 4.777898 4.824542 6.144376 3.877325 6.628655 14 C 5.307362 5.017515 6.236790 3.864803 6.510761 15 C 5.007085 4.884567 6.102879 3.937183 6.501733 16 C 5.968321 5.262157 6.294345 3.926096 6.275565 17 C 5.701357 5.133398 6.158890 3.995894 6.263295 18 C 6.146503 5.316605 6.254571 3.989996 6.146911 19 H 5.545996 5.382610 6.598167 4.331707 6.918379 20 H 5.024273 5.160584 6.371180 4.447555 6.903394 21 H 6.630020 5.779807 6.691608 4.426014 6.518281 22 H 6.194891 5.567599 6.461322 4.533983 6.495790 23 H 6.912674 5.866668 6.623672 4.525438 6.295056 24 H 2.423226 3.770819 4.241542 4.863953 5.566593 25 H 2.474069 2.884163 2.890044 4.098718 4.095810 26 C 2.708602 3.951996 4.235000 5.139759 5.550045 27 C 2.748556 3.697792 3.666993 5.048531 4.984069 28 H 5.708160 3.877712 3.385359 3.387366 2.147248 29 H 3.007465 2.154048 1.083621 3.386934 2.135388 30 H 2.874702 2.152577 3.388404 1.085346 3.859011 31 H 3.699237 4.726971 4.821852 5.907571 6.036858 32 H 3.018390 4.587970 5.077203 5.677387 6.432179 33 H 3.175119 3.579352 3.160280 4.964916 4.344075 34 H 2.455415 2.746056 2.986758 3.726000 4.064887 35 H 2.469633 3.556939 4.322912 4.253559 5.472269 36 H 4.992149 3.396725 2.141966 3.856568 1.082801 37 H 4.912042 3.393762 3.855125 2.140998 3.386695 38 H 3.700501 4.719484 4.615681 6.071012 5.888898 39 O 5.856665 6.546159 7.924745 5.935827 8.654921 40 H 5.989494 6.852143 8.210234 6.386677 9.023203 41 H 5.104552 5.994777 7.361059 5.593386 8.219136 6 7 8 9 10 6 C 0.000000 7 C 1.385921 0.000000 8 O 5.498194 6.627718 0.000000 9 Si 5.805250 7.091533 1.633757 0.000000 10 H 4.957826 5.990394 0.971620 2.286477 0.000000 11 C 5.016169 5.358275 4.004485 5.514645 3.319842 12 C 5.279858 5.447896 4.896818 6.091911 3.949222 13 C 4.607625 5.973084 2.921636 1.859390 3.163658 14 C 4.290575 5.668400 3.645023 2.848559 3.931750 15 C 4.535114 5.826052 3.834544 2.833466 3.812996 16 C 3.892916 5.208624 4.897508 4.145419 5.024440 17 C 4.159263 5.377361 5.042216 4.138029 4.932800 18 C 3.819601 5.050505 5.482397 4.657513 5.447936 19 H 4.801035 6.131785 3.578547 2.972016 4.032485 20 H 5.187334 6.390321 3.919797 2.949729 3.826362 21 H 4.153607 5.356548 5.638852 4.993321 5.798301 22 H 4.589188 5.644628 5.858850 4.980252 5.653706 23 H 4.029419 5.078672 6.526357 5.740510 6.442377 24 H 6.060149 6.356719 4.835736 5.971003 3.934032 25 H 5.028554 5.028938 5.588830 6.608730 4.618158 26 C 6.268340 6.443199 4.987024 6.541378 4.273370 27 C 6.075792 6.051354 5.697398 7.096426 4.829391 28 H 2.145038 1.082646 7.591915 7.949663 7.000676 29 H 3.856239 3.381332 6.219541 7.287083 5.332798 30 H 2.142230 3.383705 3.401991 3.708653 2.920829 31 H 6.934203 6.992186 5.820285 7.414905 5.188695 32 H 6.917127 7.241993 4.697224 6.260856 4.063350 33 H 5.792713 5.540189 6.330915 7.697287 5.455550 34 H 4.632283 4.775319 4.743885 6.161736 4.087952 35 H 5.415315 5.939459 3.485758 5.058625 3.029290 36 H 3.384016 2.148083 7.761915 8.532827 6.977100 37 H 1.082473 2.147693 5.756101 5.789956 5.364693 38 H 7.090980 7.015899 6.474402 7.867903 5.624083 39 O 6.879611 8.195564 2.613866 1.638670 3.524351 40 H 7.401366 8.666047 2.681910 2.243028 3.652528 41 H 6.686149 7.926947 2.556449 1.478950 2.971704 11 12 13 14 15 11 C 0.000000 12 C 2.697692 0.000000 13 C 5.970459 6.385451 0.000000 14 C 6.239833 7.052848 1.398377 0.000000 15 C 6.506211 6.362161 1.395864 2.398842 0.000000 16 C 6.978644 7.631544 2.423151 1.387244 2.772491 17 C 7.217612 6.995085 2.425335 2.776730 1.389336 18 C 7.434709 7.603784 2.799217 2.404876 2.401971 19 H 6.171948 7.373911 2.151666 1.084305 3.384502 20 H 6.647355 6.151211 2.151497 3.386611 1.085270 21 H 7.443976 8.331082 3.402614 2.145262 3.855436 22 H 7.836259 7.265982 3.403924 3.859381 2.147710 23 H 8.190940 8.284846 3.882327 3.386425 3.384469 24 H 3.341242 1.091327 6.478636 7.323886 6.408185 25 H 3.535979 1.090089 6.639731 7.292005 6.412686 26 C 1.529646 2.456573 7.188094 7.618131 7.613007 27 C 2.450174 1.533095 7.513416 8.034397 7.666168 28 H 6.386525 6.485835 6.685392 6.248049 6.485531 29 H 3.328764 2.795814 6.965498 7.154471 6.932729 30 H 4.076347 4.493569 2.808692 2.891932 3.024494 31 H 2.179898 3.432211 8.078089 8.397762 8.581485 32 H 2.160707 2.757498 7.161295 7.732114 7.613695 33 H 2.749327 2.169477 7.905580 8.281404 8.035613 34 H 1.091013 3.231834 6.361137 6.426476 6.887501 35 H 1.088817 3.601469 5.714787 5.921645 6.459967 36 H 5.387159 5.139924 7.706890 7.569659 7.542040 37 H 5.867380 6.230357 4.342554 3.808868 4.259084 38 H 3.425746 2.182835 8.393388 9.002976 8.489579 39 O 6.451213 7.469488 2.828760 3.249275 4.030503 40 H 6.339778 7.559983 3.667910 4.025443 4.886324 41 H 6.275908 6.310275 2.708262 3.979408 3.065037 16 17 18 19 20 16 C 0.000000 17 C 2.405797 0.000000 18 C 1.390414 1.387529 0.000000 19 H 2.140435 3.861000 3.384611 0.000000 20 H 3.857694 2.139531 3.380569 4.287582 0.000000 21 H 1.082953 3.386952 2.147465 2.463565 4.940628 22 H 3.387841 1.082653 2.145737 4.943650 2.461748 23 H 2.147701 2.144955 1.083111 4.277696 4.274006 24 H 8.009865 7.178877 7.942848 7.667302 6.028236 25 H 7.694270 6.862497 7.492706 7.736708 6.191685 26 C 8.390027 8.384428 8.747272 7.587774 7.580632 27 C 8.645014 8.301526 8.769379 8.196281 7.541428 28 H 5.579095 5.841484 5.352841 6.719617 7.109954 29 H 7.309519 7.089620 7.276582 7.471893 7.089351 30 H 3.188243 3.308610 3.383858 3.402873 3.604293 31 H 9.156512 9.324723 9.594159 8.273010 8.605331 32 H 8.636702 8.530059 9.004053 7.684769 7.472814 33 H 8.750637 8.515911 8.861467 8.447923 8.013924 34 H 6.997774 7.423279 7.474319 6.339891 7.154541 35 H 6.804026 7.278296 7.432886 5.688877 6.656177 36 H 7.275800 7.243881 7.106577 7.964161 7.917247 37 H 3.118461 3.654005 3.022994 4.375565 5.063148 38 H 9.642915 9.162685 9.716864 9.180091 8.261570 39 O 4.599621 5.185948 5.416246 2.898658 4.311696 40 H 5.394547 6.068848 6.279168 3.519229 5.111300 41 H 5.118122 4.445817 5.306625 4.307064 2.657331 21 22 23 24 25 21 H 0.000000 22 H 4.282157 0.000000 23 H 2.473477 2.471932 0.000000 24 H 8.797830 7.408833 8.688233 0.000000 25 H 8.396146 6.993265 8.064304 1.755620 0.000000 26 C 8.915212 8.902827 9.505490 2.898912 3.407864 27 C 9.230976 8.648647 9.436327 2.167151 2.210510 28 H 5.575003 6.034088 5.163941 7.399142 6.004820 29 H 7.730766 7.354975 7.674042 3.867441 2.443855 30 H 3.842135 4.017221 4.128198 5.005450 4.586866 31 H 9.594990 9.876159 10.326767 3.904406 4.286195 32 H 9.236438 9.055193 9.839912 2.779768 3.819894 33 H 9.246996 8.845577 9.431752 3.046234 2.438624 34 H 7.334531 8.042121 8.126951 4.084795 3.837752 35 H 7.231387 8.008502 8.258742 4.056499 4.499818 36 H 7.459220 7.402390 7.161727 6.161985 4.571143 37 H 3.262179 4.134621 3.096929 6.937708 6.002203 38 H 10.266350 9.448086 10.388635 2.405452 2.713338 39 O 5.218904 6.117881 6.464593 7.372787 8.074839 40 H 5.941819 7.002627 7.326595 7.436408 8.270341 41 H 6.076673 5.045676 6.357991 5.954594 6.774602 26 27 28 29 30 26 C 0.000000 27 C 1.527266 0.000000 28 H 7.465749 7.049596 0.000000 29 H 3.722106 2.919172 4.272747 0.000000 30 H 5.389998 5.482194 4.277189 4.291441 0.000000 31 H 1.091090 2.186414 7.960050 4.219007 6.219434 32 H 1.093818 2.154412 8.294641 4.631540 5.746059 33 H 2.148259 1.092792 6.465952 2.233957 5.587518 34 H 2.171022 2.820320 5.736654 2.871388 4.143913 35 H 2.195438 3.415538 6.945354 4.336344 4.218671 36 H 6.055586 5.359962 2.474689 2.453804 4.941776 37 H 7.193015 7.085240 2.478463 4.938695 2.454593 38 H 2.185160 1.091136 7.990601 3.773009 6.483590 39 O 7.522356 8.303495 8.988921 8.556771 4.894304 40 H 7.329579 8.251680 9.498296 8.759263 5.401090 41 H 7.063362 7.453373 8.801668 7.891033 4.614522 31 32 33 34 35 31 H 0.000000 32 H 1.761133 0.000000 33 H 2.465422 3.048031 0.000000 34 H 2.455997 3.060849 2.679764 0.000000 35 H 2.647242 2.449438 3.798492 1.764722 0.000000 36 H 6.419401 7.006296 4.556646 4.661959 6.225003 37 H 7.867374 7.781261 6.848633 5.522027 6.130441 38 H 2.595798 2.474365 1.758138 3.841601 4.293002 39 O 8.265355 7.201352 8.893455 7.048267 5.769653 40 H 7.995392 6.935600 8.882989 6.982704 5.546126 41 H 8.016503 6.634948 8.171074 7.047162 5.938112 36 37 38 39 40 36 H 0.000000 37 H 4.283727 0.000000 38 H 6.160947 8.106245 0.000000 39 O 9.725065 6.732103 9.085446 0.000000 40 H 10.072867 7.339925 8.994335 0.960044 0.000000 41 H 9.265985 6.710409 8.080879 2.578229 3.091435 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3541620 0.1988565 0.1412555 Leave Link 202 at Sat Mar 3 00:25:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.5385541047 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027675228 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.5357865819 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3464 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 172 GePol: Fraction of low-weight points (<1% of avg) = 4.97% GePol: Cavity surface area = 393.969 Ang**2 GePol: Cavity volume = 495.377 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147300478 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.5210565341 Hartrees. Leave Link 301 at Sat Mar 3 00:25:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40942 LenP2D= 88239. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 00:25:37 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 00:25:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000031 0.000069 0.000001 Rot= 1.000000 0.000002 -0.000006 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18728906173 Leave Link 401 at Sat Mar 3 00:25:44 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-14 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2468 627. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-14 for 1838 1812. E= -1403.72498824917 DIIS: error= 9.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72498824917 IErMin= 1 ErrMin= 9.89D-05 ErrMax= 9.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=9.01D-04 OVMax= 7.75D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1403.72500560707 Delta-E= -0.000017357899 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72500560707 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-01 0.107D+01 Coeff: -0.688D-01 0.107D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.09D-04 DE=-1.74D-05 OVMax= 2.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.06D+00 E= -1403.72500633489 Delta-E= -0.000000727815 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72500633489 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.501D+00 0.560D+00 Coeff: -0.605D-01 0.501D+00 0.560D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=6.27D-05 DE=-7.28D-07 OVMax= 1.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.03D-07 CP: 1.00D+00 1.08D+00 7.52D-01 E= -1403.72500667488 Delta-E= -0.000000339991 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72500667488 IErMin= 4 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03-0.698D-01 0.102D+00 0.969D+00 Coeff: -0.544D-03-0.698D-01 0.102D+00 0.969D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.09D-05 DE=-3.40D-07 OVMax= 2.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.08D+00 8.70D-01 1.09D+00 E= -1403.72500669258 Delta-E= -0.000000017696 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72500669258 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.594D-01 0.212D-01 0.455D+00 0.580D+00 Coeff: 0.282D-02-0.594D-01 0.212D-01 0.455D+00 0.580D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.44D-08 MaxDP=4.59D-06 DE=-1.77D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.08D+00 8.74D-01 1.15D+00 8.09D-01 E= -1403.72500669503 Delta-E= -0.000000002452 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72500669503 IErMin= 6 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.148D-01-0.322D-02 0.541D-01 0.227D+00 0.736D+00 Coeff: 0.119D-02-0.148D-01-0.322D-02 0.541D-01 0.227D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.69D-06 DE=-2.45D-09 OVMax= 4.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.08D+00 8.81D-01 1.16D+00 8.79D-01 CP: 9.83D-01 E= -1403.72500669505 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72500669505 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-04 0.209D-02-0.358D-02-0.386D-01 0.985D-02 0.274D+00 Coeff-Com: 0.756D+00 Coeff: 0.883D-04 0.209D-02-0.358D-02-0.386D-01 0.985D-02 0.274D+00 Coeff: 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.78D-07 DE=-2.41D-11 OVMax= 1.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 1.08D+00 8.82D-01 1.17D+00 8.96D-01 CP: 1.07D+00 9.63D-01 E= -1403.72500669516 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72500669516 IErMin= 8 ErrMin= 5.11D-08 ErrMax= 5.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-04 0.254D-02-0.135D-02-0.242D-01-0.187D-01 0.549D-01 Coeff-Com: 0.355D+00 0.632D+00 Coeff: -0.798D-04 0.254D-02-0.135D-02-0.242D-01-0.187D-01 0.549D-01 Coeff: 0.355D+00 0.632D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=2.08D-07 DE=-1.07D-10 OVMax= 4.24D-07 Error on total polarization charges = 0.00947 SCF Done: E(RM062X) = -1403.72500670 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398790840315D+03 PE=-6.853984951686D+03 EE= 2.274948048141D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Sat Mar 3 00:38:59 2018, MaxMem= 3087007744 cpu: 9478.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.51784348D+02 Leave Link 801 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 00:39:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40942 LenP2D= 88239. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Sat Mar 3 00:39:20 2018, MaxMem= 3087007744 cpu: 236.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 00:39:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 00:43:10 2018, MaxMem= 3087007744 cpu: 2761.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52641299D+00-3.48295357D-01 4.27497853D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000249309 -0.000085363 0.000152236 2 6 -0.000029115 -0.000022320 0.000074487 3 6 -0.000015364 -0.000008789 0.000034785 4 6 -0.000015058 -0.000001277 0.000111556 5 6 0.000035473 0.000022122 0.000024049 6 6 0.000038053 0.000028696 0.000097145 7 6 0.000058045 0.000038914 0.000070024 8 8 -0.000031213 0.000014606 -0.000128520 9 14 -0.000049430 0.000046470 -0.000159344 10 1 -0.000040929 -0.000011609 -0.000010484 11 6 0.000104562 0.000261269 -0.000035960 12 6 -0.000173026 0.000103030 -0.000018629 13 6 0.000043945 -0.000007640 -0.000051801 14 6 0.000038359 -0.000014676 -0.000050025 15 6 0.000105836 -0.000043502 -0.000034884 16 6 0.000103576 -0.000051671 -0.000063960 17 6 0.000172057 -0.000075145 -0.000049006 18 6 0.000170908 -0.000087063 -0.000038318 19 1 -0.000000486 0.000002920 -0.000000036 20 1 0.000005179 -0.000001372 -0.000001597 21 1 0.000004258 -0.000000132 -0.000006316 22 1 0.000007285 -0.000010425 -0.000006078 23 1 0.000007333 -0.000008400 -0.000021421 24 1 0.000015350 -0.000044724 0.000054012 25 1 -0.000020927 -0.000008752 -0.000016517 26 6 0.000051052 0.000085270 0.000030688 27 6 -0.000074766 0.000096863 -0.000011396 28 1 0.000002386 0.000003368 -0.000007553 29 1 -0.000006571 -0.000001145 0.000004136 30 1 0.000003813 -0.000000369 0.000008477 31 1 -0.000004087 0.000014020 0.000008280 32 1 0.000008505 -0.000003591 0.000009659 33 1 -0.000022456 0.000027045 -0.000028381 34 1 0.000127588 -0.000162886 0.000242059 35 1 -0.000281548 -0.000192729 -0.000117604 36 1 -0.000004589 0.000002131 -0.000003115 37 1 0.000006215 0.000002906 0.000002033 38 1 -0.000014192 0.000000951 0.000005311 39 8 -0.000071013 0.000080354 -0.000074633 40 1 -0.000004235 0.000012922 0.000007963 41 1 -0.000001466 -0.000000277 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281548 RMS 0.000075968 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 00:43:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 300 Point Number: 198 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.717909 -0.323402 -1.106425 2 6 1.816939 -0.430463 0.719950 3 6 2.994447 -0.723370 1.410555 4 6 0.646246 -0.228026 1.448756 5 6 2.999675 -0.817740 2.793185 6 6 0.647570 -0.333585 2.834654 7 6 1.822911 -0.626467 3.508130 8 8 -1.421216 -0.244543 -2.258707 9 14 -2.667284 0.714192 -1.814521 10 1 -0.514568 -0.039266 -1.976048 11 6 2.087468 -2.074105 -1.644099 12 6 3.406135 0.279256 -1.625351 13 6 -2.716213 1.061151 0.011557 14 6 -3.168320 0.100541 0.921660 15 6 -2.244030 2.275844 0.511555 16 6 -3.146088 0.346649 2.286717 17 6 -2.215833 2.527280 1.877658 18 6 -2.668062 1.561440 2.765283 19 1 -3.546993 -0.847480 0.556170 20 1 -1.895193 3.041126 -0.174352 21 1 -3.502892 -0.405496 2.979362 22 1 -1.845356 3.474603 2.248419 23 1 -2.651177 1.754984 3.830827 24 1 3.261985 0.939517 -2.482248 25 1 3.866585 0.872733 -0.835372 26 6 3.248148 -1.955423 -2.633318 27 6 4.228153 -0.948166 -2.035353 28 1 1.826670 -0.703020 4.588060 29 1 3.918379 -0.880329 0.866544 30 1 -0.277621 0.017122 0.934608 31 1 3.715241 -2.923848 -2.818939 32 1 2.880072 -1.580109 -3.592535 33 1 4.706800 -1.393485 -1.159691 34 1 2.379376 -2.664615 -0.774389 35 1 1.202678 -2.532507 -2.082889 36 1 3.921527 -1.042126 3.315006 37 1 -0.273595 -0.177921 3.381437 38 1 5.020724 -0.681736 -2.736370 39 8 -4.030880 -0.106797 -2.204167 40 1 -3.971302 -0.726160 -2.935279 41 1 -2.595265 2.011082 -2.521758 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11529 NET REACTION COORDINATE UP TO THIS POINT = 22.98178 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. Point Number199 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 00:43:11 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.714874 -0.324865 -1.104680 2 6 0 1.815675 -0.430919 0.721776 3 6 0 2.993861 -0.723642 1.411331 4 6 0 0.645805 -0.227878 1.451718 5 6 0 3.000540 -0.817220 2.793993 6 6 0 0.648588 -0.332687 2.837666 7 6 0 1.824555 -0.625379 3.510073 8 8 0 -1.422702 -0.244482 -2.261847 9 14 0 -2.667883 0.714809 -1.816491 10 1 0 -0.516396 -0.041576 -1.976598 11 6 0 2.088174 -2.075133 -1.641489 12 6 0 3.401531 0.281020 -1.624860 13 6 0 -2.714908 1.060760 0.009836 14 6 0 -3.167169 0.100046 0.919744 15 6 0 -2.240756 2.274550 0.510165 16 6 0 -3.143087 0.345123 2.284937 17 6 0 -2.210738 2.524968 1.876393 18 6 0 -2.663073 1.558992 2.763818 19 1 0 -3.547367 -0.847261 0.553993 20 1 0 -1.891773 3.039899 -0.175593 21 1 0 -3.500010 -0.407093 2.977425 22 1 0 -1.838759 3.471585 2.247417 23 1 0 -2.644786 1.751757 3.829440 24 1 0 3.255901 0.940982 -2.481448 25 1 0 3.861291 0.875142 -0.835048 26 6 0 3.247303 -1.953928 -2.632492 27 6 0 4.225633 -0.944748 -2.035519 28 1 0 1.829395 -0.701352 4.590020 29 1 0 3.917186 -0.881132 0.866459 30 1 0 -0.278549 0.017222 0.938433 31 1 0 3.716185 -2.921391 -2.818365 32 1 0 2.877493 -1.579576 -3.591348 33 1 0 4.705600 -1.388928 -1.160261 34 1 0 2.385070 -2.663856 -0.771010 35 1 0 1.203427 -2.538544 -2.077765 36 1 0 3.922886 -1.041461 3.314965 37 1 0 -0.271968 -0.176540 3.385315 38 1 0 5.017124 -0.676976 -2.737054 39 8 0 -4.032459 -0.104793 -2.205655 40 1 0 -3.973945 -0.724153 -2.936852 41 1 0 -2.595623 2.011987 -2.523142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832307 0.000000 3 C 2.850463 1.396172 0.000000 4 C 2.772631 1.393785 2.400163 0.000000 5 C 4.134610 2.418102 1.385841 2.773770 0.000000 6 C 4.084007 2.418415 2.772649 1.389908 2.401740 7 C 4.625828 2.795084 2.404506 2.405054 1.390149 8 O 3.345128 4.407250 5.764362 4.250831 6.742004 9 Si 4.560281 5.278048 6.674079 4.748724 7.465567 10 H 2.412272 3.587668 4.925970 3.624744 5.977373 11 C 1.868409 2.891836 3.459264 3.880812 4.699814 12 C 1.866145 2.920359 3.223973 4.161530 4.570907 13 C 4.773371 4.822670 6.143152 3.877370 6.629078 14 C 5.302187 5.014963 6.235256 3.863845 6.511130 15 C 5.001169 4.880468 6.099383 3.934577 6.499699 16 C 5.961390 5.256904 6.290276 3.921516 6.273303 17 C 5.693749 5.126638 6.152853 3.989781 6.258564 18 C 6.138454 5.309319 6.248243 3.982861 6.141970 19 H 5.542137 5.381795 6.598332 4.332694 6.920519 20 H 5.019237 5.157230 6.368044 4.445875 6.901488 21 H 6.623092 5.774515 6.687542 4.421276 6.516057 22 H 6.186913 5.559857 6.453928 4.526833 6.489330 23 H 6.903951 5.858103 6.615830 4.516693 6.288204 24 H 2.423350 3.770544 4.241858 4.862985 5.566575 25 H 2.473828 2.883408 2.890461 4.096987 4.095720 26 C 2.708578 3.952243 4.234423 5.140799 5.549751 27 C 2.748568 3.697917 3.667005 5.048752 4.984105 28 H 5.708280 3.877710 3.385342 3.387330 2.147259 29 H 3.007490 2.154059 1.083613 3.386916 2.135348 30 H 2.874903 2.152567 3.388389 1.085341 3.858992 31 H 3.699176 4.727260 4.821014 5.908964 6.036410 32 H 3.018194 4.588017 5.076707 5.678030 6.431866 33 H 3.174863 3.579316 3.160022 4.965118 4.343984 34 H 2.455886 2.745656 2.982896 3.728210 4.061787 35 H 2.471608 3.557297 4.321263 4.255275 5.470520 36 H 4.992203 3.396724 2.141943 3.856536 1.082783 37 H 4.912188 3.393730 3.855071 2.140967 3.386656 38 H 3.700470 4.719461 4.615719 6.070908 5.888867 39 O 5.855973 6.548044 7.926836 5.939502 8.658354 40 H 5.989904 6.855016 8.213222 6.391238 9.027440 41 H 5.104243 5.996402 7.362478 5.596728 8.221519 6 7 8 9 10 6 C 0.000000 7 C 1.385892 0.000000 8 O 5.504821 6.633613 0.000000 9 Si 5.810113 7.095801 1.633725 0.000000 10 H 4.961760 5.993699 0.971560 2.286187 0.000000 11 C 5.017105 5.358159 4.007789 5.516745 3.321360 12 C 5.279154 5.447564 4.894398 6.087913 3.946889 13 C 4.609926 5.975068 2.921301 1.859399 3.161411 14 C 4.292515 5.670393 3.644775 2.848543 3.928797 15 C 4.534673 5.825443 3.833899 2.833471 3.810754 16 C 3.891239 5.207715 4.896999 4.145382 5.020928 17 C 4.155236 5.373750 5.041418 4.138002 4.929856 18 C 3.814578 5.046501 5.481638 4.657457 5.444408 19 H 4.804788 6.135567 3.578618 2.971995 4.029865 20 H 5.187244 6.389796 3.919137 2.949735 3.825018 21 H 4.151619 5.355591 5.638406 4.993268 5.794643 22 H 4.583424 5.639085 5.857962 4.980222 5.650951 23 H 4.021796 5.072256 6.525507 5.740413 6.438646 24 H 6.059149 6.356143 4.831447 5.965279 3.930715 25 H 5.026842 5.027916 5.586582 6.604473 4.616021 26 C 6.269319 6.443629 4.986836 6.540447 4.272320 27 C 6.076002 6.051509 5.696077 7.093848 4.827632 28 H 2.144985 1.082627 7.598220 7.954521 7.004178 29 H 3.856187 3.381303 6.221417 7.287550 5.333336 30 H 2.142220 3.383684 3.408719 3.712836 2.925308 31 H 6.935576 6.992786 5.820972 7.414986 5.188125 32 H 6.917728 7.242192 4.694862 6.258236 4.060954 33 H 5.792961 5.540347 6.330824 7.695752 5.454448 34 H 4.633816 4.774645 4.751326 6.167718 4.092468 35 H 5.416189 5.938849 3.491871 5.063558 3.033625 36 H 3.383962 2.148066 7.766037 8.535489 6.979086 37 H 1.082463 2.147657 5.763614 5.796007 5.369177 38 H 7.090848 7.015821 6.471803 7.864085 5.621554 39 O 6.884709 8.200315 2.614097 1.638677 3.524084 40 H 7.407166 8.671516 2.682267 2.243126 3.652759 41 H 6.690341 7.930533 2.556496 1.478935 2.973049 11 12 13 14 15 11 C 0.000000 12 C 2.697525 0.000000 13 C 5.969111 6.378953 0.000000 14 C 6.237783 7.046671 1.398372 0.000000 15 C 6.502998 6.353573 1.395864 2.398847 0.000000 16 C 6.974277 7.623821 2.423129 1.387225 2.772491 17 C 7.212286 6.985101 2.425310 2.776723 1.389313 18 C 7.428858 7.594282 2.799168 2.404839 2.401943 19 H 6.171478 7.369370 2.151660 1.084304 3.384503 20 H 6.644725 6.142544 2.151494 3.386611 1.085271 21 H 7.439389 8.323809 3.402581 2.145233 3.855425 22 H 7.830100 7.254989 3.403892 3.859361 2.147682 23 H 8.183952 8.274685 3.882238 3.386350 3.384397 24 H 3.341566 1.091100 6.470812 7.316496 6.398546 25 H 3.535310 1.090029 6.632848 7.285556 6.403352 26 C 1.529823 2.456441 7.184581 7.614633 7.607569 27 C 2.449849 1.533067 7.508438 8.029863 7.658888 28 H 6.386387 6.485477 6.688333 6.251305 6.485933 29 H 3.325767 2.796993 6.963434 7.152177 6.928601 30 H 4.078642 4.492554 2.808399 2.889868 3.021456 31 H 2.179819 3.432040 8.075593 8.395421 8.576832 32 H 2.161146 2.757445 7.156455 7.727161 7.607441 33 H 2.748341 2.169142 7.901520 8.277919 8.028900 34 H 1.092006 3.230256 6.363352 6.428464 6.886764 35 H 1.089891 3.603710 5.715454 5.920247 6.459540 36 H 5.385266 5.140296 7.707368 7.570271 7.540114 37 H 5.868874 6.229431 4.346575 3.812837 4.260335 38 H 3.425471 2.182859 8.387457 8.997698 8.481318 39 O 6.454662 7.466618 2.828932 3.249431 4.030775 40 H 6.344477 7.558395 3.667978 4.025360 4.886521 41 H 6.278520 6.306267 2.708328 3.979403 3.065260 16 17 18 19 20 16 C 0.000000 17 C 2.405808 0.000000 18 C 1.390403 1.387530 0.000000 19 H 2.140417 3.860991 3.384577 0.000000 20 H 3.857695 2.139519 3.380551 4.287575 0.000000 21 H 1.082941 3.386957 2.147460 2.463536 4.940618 22 H 3.387838 1.082640 2.145734 4.943628 2.461736 23 H 2.147654 2.144912 1.083071 4.277628 4.273948 24 H 8.001282 7.168259 7.932780 7.661343 6.018386 25 H 7.686127 6.851524 7.482434 7.732033 6.182136 26 C 8.384737 8.377397 8.740327 7.585905 7.575273 27 C 8.638758 8.292699 8.761086 8.193572 7.533883 28 H 5.579793 5.839142 5.350367 6.724609 7.110212 29 H 7.305014 7.083286 7.270074 7.471167 7.085504 30 H 3.182165 3.301805 3.375654 3.402984 3.602793 31 H 9.152235 9.318369 9.587989 8.272485 8.600605 32 H 8.630328 8.522533 8.996478 7.681079 7.466781 33 H 8.745181 8.507384 8.853585 8.446510 8.006835 34 H 6.996662 7.419845 7.470690 6.344246 7.153931 35 H 6.800065 7.275373 7.428362 5.688290 6.657143 36 H 7.274033 7.239493 7.102181 7.966516 7.915287 37 H 3.118699 3.651550 3.019223 4.381151 5.064515 38 H 9.636084 9.153050 9.707964 9.176628 8.252823 39 O 4.599871 5.186273 5.416555 2.898660 4.311934 40 H 5.394511 6.069021 6.279234 3.518967 5.111563 41 H 5.118181 4.446031 5.306760 4.306957 2.657629 21 22 23 24 25 21 H 0.000000 22 H 4.282150 0.000000 23 H 2.473454 2.471899 0.000000 24 H 8.789706 7.397410 8.677717 0.000000 25 H 8.388553 6.980951 8.053257 1.755410 0.000000 26 C 8.910112 8.894815 9.497652 2.898861 3.407554 27 C 9.225196 8.638541 9.427171 2.166843 2.210402 28 H 5.575805 6.029638 5.158926 7.398502 6.003774 29 H 7.726298 7.347387 7.666214 3.868575 2.445966 30 H 3.836058 4.010027 4.118934 5.004123 4.584707 31 H 9.590950 9.868621 10.319573 3.904267 4.285821 32 H 9.230169 9.047012 9.831655 2.779978 3.819775 33 H 9.242103 8.835467 9.422802 3.045593 2.438162 34 H 7.333342 8.037118 8.121652 4.083969 3.835080 35 H 7.226364 8.005233 8.252909 4.059891 4.501316 36 H 7.457596 7.396202 7.155493 6.162252 4.571627 37 H 3.261868 4.130189 3.089635 6.936398 6.000111 38 H 10.260100 9.437088 10.378943 2.405208 2.713419 39 O 5.219118 6.118223 6.464889 7.368168 8.071563 40 H 5.941701 7.002848 7.326630 7.433084 8.268388 41 H 6.076685 5.045939 6.358100 5.948876 6.770068 26 27 28 29 30 26 C 0.000000 27 C 1.527073 0.000000 28 H 7.466197 7.049749 0.000000 29 H 3.720523 2.919017 4.272716 0.000000 30 H 5.391527 5.482465 4.277133 4.291434 0.000000 31 H 1.091047 2.186207 7.960699 4.216751 6.221484 32 H 1.093756 2.154319 8.294852 4.630424 5.747110 33 H 2.147864 1.092584 6.466146 2.233169 5.587800 34 H 2.170843 2.818154 5.735925 2.864750 4.147920 35 H 2.197027 3.416972 6.944528 4.333584 4.222042 36 H 6.054854 5.359915 2.474701 2.453757 4.941738 37 H 7.194329 7.085478 2.478400 4.938633 2.454551 38 H 2.184904 1.091013 7.990508 3.773175 6.483460 39 O 7.523060 8.302443 8.994354 8.557888 4.898165 40 H 7.331535 8.251917 9.504371 8.761265 5.405869 41 H 7.062593 7.450476 8.805683 7.891528 4.618486 31 32 33 34 35 31 H 0.000000 32 H 1.761072 0.000000 33 H 2.465096 3.047705 0.000000 34 H 2.455576 3.061446 2.676158 0.000000 35 H 2.647454 2.452153 3.798506 1.766236 0.000000 36 H 6.418302 7.005681 4.556426 4.657493 6.222399 37 H 7.869257 7.782123 6.848965 5.524638 6.131973 38 H 2.595467 2.474373 1.757896 3.839366 4.294692 39 O 8.267413 7.200179 8.893566 7.056322 5.775293 40 H 7.998749 6.935583 8.884407 6.992166 5.552948 41 H 8.016501 6.632902 8.168936 7.052714 5.944618 36 37 38 39 40 36 H 0.000000 37 H 4.283672 0.000000 38 H 6.160937 8.106067 0.000000 39 O 9.728418 6.738351 9.083211 0.000000 40 H 10.076996 7.346720 8.993412 0.960042 0.000000 41 H 9.268118 6.715570 8.076521 2.577995 3.091503 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3539420 0.1990740 0.1413243 Leave Link 202 at Sat Mar 3 00:43:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.7137351697 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027680543 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.7109671155 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 180 GePol: Fraction of low-weight points (<1% of avg) = 5.19% GePol: Cavity surface area = 393.912 Ang**2 GePol: Cavity volume = 495.366 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147258393 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.6962412761 Hartrees. Leave Link 301 at Sat Mar 3 00:43:12 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40949 LenP2D= 88250. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 00:43:14 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 00:43:15 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000053 0.000040 0.000039 Rot= 1.000000 0.000006 -0.000003 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18719525962 Leave Link 401 at Sat Mar 3 00:43:22 2018, MaxMem= 3087007744 cpu: 87.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 8.82D-15 for 1407 1202. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 7.59D-07 for 2391 2373. Iteration 2 A*A^-1 deviation from unit magnitude is 1.84D-14 for 2373. Iteration 2 A*A^-1 deviation from orthogonality is 1.67D-14 for 2373 695. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 730. Iteration 2 A^-1*A deviation from orthogonality is 9.99D-16 for 1861 92. E= -1403.72500516410 DIIS: error= 9.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72500516410 IErMin= 1 ErrMin= 9.33D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=9.60D-04 OVMax= 7.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1403.72502426582 Delta-E= -0.000019101715 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72502426582 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-01 0.110D+01 Coeff: -0.964D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.05D-04 DE=-1.91D-05 OVMax= 2.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.07D+00 E= -1403.72502514796 Delta-E= -0.000000882140 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72502514796 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.402D+00 0.649D+00 Coeff: -0.510D-01 0.402D+00 0.649D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=4.28D-05 DE=-8.82D-07 OVMax= 7.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 1.00D+00 1.09D+00 8.81D-01 E= -1403.72502525945 Delta-E= -0.000000111493 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72502525945 IErMin= 4 ErrMin= 5.79D-06 ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.730D-01 0.262D+00 0.811D+00 Coeff: 0.201D-04-0.730D-01 0.262D+00 0.811D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.58D-05 DE=-1.11D-07 OVMax= 4.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.09D+00 1.03D+00 9.12D-01 E= -1403.72502528222 Delta-E= -0.000000022765 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72502528222 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.515D-01 0.707D-01 0.330D+00 0.649D+00 Coeff: 0.267D-02-0.515D-01 0.707D-01 0.330D+00 0.649D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=3.17D-06 DE=-2.28D-08 OVMax= 9.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.09D+00 1.04D+00 9.77D-01 9.02D-01 E= -1403.72502528358 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72502528358 IErMin= 6 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.134D-01-0.570D-03 0.457D-01 0.259D+00 0.708D+00 Coeff: 0.112D-02-0.134D-01-0.570D-03 0.457D-01 0.259D+00 0.708D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.26D-06 DE=-1.37D-09 OVMax= 3.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.09D+00 1.04D+00 9.83D-01 9.63D-01 CP: 9.70D-01 E= -1403.72502528386 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72502528386 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04 0.228D-02-0.104D-01-0.289D-01 0.794D-02 0.267D+00 Coeff-Com: 0.762D+00 Coeff: 0.530D-04 0.228D-02-0.104D-01-0.289D-01 0.794D-02 0.267D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=7.85D-07 DE=-2.77D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.09D+00 1.05D+00 9.88D-01 9.93D-01 CP: 1.07D+00 8.73D-01 E= -1403.72502528382 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72502528386 IErMin= 8 ErrMin= 6.19D-08 ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-04 0.245D-02-0.504D-02-0.183D-01-0.211D-01 0.556D-01 Coeff-Com: 0.374D+00 0.612D+00 Coeff: -0.838D-04 0.245D-02-0.504D-02-0.183D-01-0.211D-01 0.556D-01 Coeff: 0.374D+00 0.612D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.59D-07 DE= 3.82D-11 OVMax= 4.82D-07 Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1403.72502528 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0035 KE= 1.398789550121D+03 PE=-6.854333615038D+03 EE= 2.275122798358D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Sat Mar 3 00:56:37 2018, MaxMem= 3087007744 cpu: 9464.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 00:56:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52128903D+02 Leave Link 801 at Sat Mar 3 00:56:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 00:56:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 00:56:38 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 00:56:38 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 00:56:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40949 LenP2D= 88250. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Sat Mar 3 00:56:58 2018, MaxMem= 3087007744 cpu: 237.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 00:56:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 01:00:49 2018, MaxMem= 3087007744 cpu: 2766.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52785303D+00-3.48408096D-01 4.29249632D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000266138 -0.000182698 0.000184447 2 6 -0.000058634 -0.000008080 0.000055308 3 6 -0.000021165 -0.000007035 0.000023612 4 6 -0.000013920 0.000009196 0.000093671 5 6 0.000028529 0.000019381 0.000025894 6 6 0.000032789 0.000034327 0.000101220 7 6 0.000063838 0.000038268 0.000063094 8 8 -0.000094013 -0.000005761 -0.000158902 9 14 -0.000056123 0.000046154 -0.000151898 10 1 0.000024977 0.000000458 0.000008136 11 6 -0.000075745 -0.000338525 0.000192744 12 6 -0.000141340 0.000037925 0.000042086 13 6 0.000042549 -0.000009766 -0.000058998 14 6 0.000035515 -0.000018799 -0.000066846 15 6 0.000107754 -0.000046279 -0.000050818 16 6 0.000103438 -0.000048289 -0.000057375 17 6 0.000173985 -0.000079268 -0.000041544 18 6 0.000167456 -0.000087479 -0.000055367 19 1 0.000000425 0.000002720 -0.000002135 20 1 0.000005313 -0.000002018 -0.000001896 21 1 0.000003479 -0.000004599 0.000000483 22 1 0.000010457 -0.000004195 -0.000000562 23 1 0.000010532 -0.000004290 0.000008166 24 1 -0.000034755 0.000048483 -0.000049498 25 1 0.000002811 0.000011690 0.000011023 26 6 -0.000105460 -0.000002288 0.000053617 27 6 -0.000128533 0.000147452 -0.000013003 28 1 0.000005869 0.000001897 0.000005762 29 1 0.000000426 -0.000001530 -0.000001968 30 1 -0.000006116 0.000001594 0.000004222 31 1 0.000011165 -0.000010889 -0.000005308 32 1 -0.000024821 0.000010075 -0.000017659 33 1 0.000053022 -0.000033387 0.000064055 34 1 -0.000115208 0.000162944 -0.000232562 35 1 0.000285741 0.000186883 0.000132026 36 1 0.000006478 -0.000000495 0.000001261 37 1 0.000000151 0.000002608 0.000006620 38 1 0.000037329 0.000039011 -0.000044837 39 8 -0.000072508 0.000077296 -0.000072846 40 1 -0.000000262 0.000014504 0.000009251 41 1 0.000000713 0.000002803 -0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338525 RMS 0.000083722 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 01:00:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 300 Point Number: 199 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.714874 -0.324865 -1.104680 2 6 1.815675 -0.430919 0.721776 3 6 2.993861 -0.723642 1.411331 4 6 0.645805 -0.227878 1.451718 5 6 3.000540 -0.817220 2.793993 6 6 0.648588 -0.332687 2.837666 7 6 1.824555 -0.625379 3.510073 8 8 -1.422702 -0.244482 -2.261847 9 14 -2.667883 0.714809 -1.816491 10 1 -0.516396 -0.041576 -1.976598 11 6 2.088174 -2.075133 -1.641489 12 6 3.401531 0.281020 -1.624860 13 6 -2.714908 1.060760 0.009836 14 6 -3.167169 0.100046 0.919744 15 6 -2.240756 2.274550 0.510165 16 6 -3.143087 0.345123 2.284937 17 6 -2.210738 2.524968 1.876393 18 6 -2.663073 1.558992 2.763818 19 1 -3.547367 -0.847261 0.553993 20 1 -1.891773 3.039899 -0.175593 21 1 -3.500010 -0.407093 2.977425 22 1 -1.838759 3.471585 2.247417 23 1 -2.644786 1.751757 3.829440 24 1 3.255901 0.940982 -2.481448 25 1 3.861291 0.875142 -0.835048 26 6 3.247303 -1.953928 -2.632492 27 6 4.225633 -0.944748 -2.035519 28 1 1.829395 -0.701352 4.590020 29 1 3.917186 -0.881132 0.866459 30 1 -0.278549 0.017222 0.938433 31 1 3.716185 -2.921391 -2.818365 32 1 2.877493 -1.579576 -3.591348 33 1 4.705600 -1.388928 -1.160261 34 1 2.385070 -2.663856 -0.771010 35 1 1.203427 -2.538544 -2.077765 36 1 3.922886 -1.041461 3.314965 37 1 -0.271968 -0.176540 3.385315 38 1 5.017124 -0.676976 -2.737054 39 8 -4.032459 -0.104793 -2.205655 40 1 -3.973945 -0.724153 -2.936852 41 1 -2.595623 2.011987 -2.523142 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11534 NET REACTION COORDINATE UP TO THIS POINT = 23.09712 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. Point Number200 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 01:00:50 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.712099 -0.326566 -1.102577 2 6 0 1.814362 -0.431389 0.723732 3 6 0 2.993245 -0.723970 1.412165 4 6 0 0.645304 -0.227579 1.454727 5 6 0 3.001408 -0.816750 2.794856 6 6 0 0.649582 -0.331643 2.840744 7 6 0 1.826197 -0.624253 3.512049 8 8 0 -1.424243 -0.244356 -2.265243 9 14 0 -2.668537 0.715443 -1.818456 10 1 0 -0.518184 -0.043948 -1.977039 11 6 0 2.088490 -2.076116 -1.639210 12 6 0 3.397021 0.282963 -1.624439 13 6 0 -2.713622 1.060361 0.008116 14 6 0 -3.166051 0.099547 0.917828 15 6 0 -2.237496 2.273247 0.508773 16 6 0 -3.140113 0.343596 2.283183 17 6 0 -2.205644 2.522648 1.875152 18 6 0 -2.658106 1.556547 2.762387 19 1 0 -3.547757 -0.847047 0.551808 20 1 0 -1.888365 3.038663 -0.176836 21 1 0 -3.497151 -0.408689 2.975541 22 1 0 -1.832164 3.468565 2.246463 23 1 0 -2.638382 1.748524 3.828146 24 1 0 3.248789 0.942931 -2.480815 25 1 0 3.856457 0.877885 -0.835024 26 6 0 3.246435 -1.952996 -2.631155 27 6 0 4.223457 -0.940967 -2.036261 28 1 0 1.832132 -0.699703 4.592031 29 1 0 3.915899 -0.882074 0.866294 30 1 0 -0.279524 0.017531 0.942274 31 1 0 3.717420 -2.919498 -2.817082 32 1 0 2.874482 -1.580013 -3.589849 33 1 0 4.706984 -1.383721 -1.161763 34 1 0 2.385328 -2.664375 -0.769496 35 1 0 1.204750 -2.539147 -2.075466 36 1 0 3.924241 -1.040957 3.314978 37 1 0 -0.270352 -0.174991 3.389307 38 1 0 5.012826 -0.670900 -2.739815 39 8 0 -4.034006 -0.102892 -2.207206 40 1 0 -3.975795 -0.722703 -2.937983 41 1 0 -2.596083 2.012968 -2.524447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832171 0.000000 3 C 2.850122 1.396177 0.000000 4 C 2.772663 1.393769 2.400218 0.000000 5 C 4.134318 2.418085 1.385824 2.773859 0.000000 6 C 4.083963 2.418347 2.772637 1.389925 2.401774 7 C 4.625626 2.795005 2.404466 2.405085 1.390159 8 O 3.345922 4.411067 5.767804 4.256933 6.746749 9 Si 4.559412 5.279615 6.675672 4.752321 7.468503 10 H 2.412202 3.589574 4.927400 3.628284 5.979609 11 C 1.868306 2.892017 3.458000 3.882309 4.698974 12 C 1.866233 2.920447 3.224580 4.160993 4.571219 13 C 4.769089 4.820795 6.141947 3.877351 6.629557 14 C 5.297165 5.012393 6.233737 3.862861 6.511558 15 C 4.995476 4.876353 6.095907 3.931856 6.497720 16 C 5.954533 5.251602 6.286212 3.916882 6.271084 17 C 5.686264 5.119819 6.146815 3.983517 6.253864 18 C 6.130478 5.301979 6.241925 3.975625 6.137075 19 H 5.538410 5.380953 6.598490 4.333677 6.922697 20 H 5.014489 5.153879 6.364939 4.444075 6.899640 21 H 6.616199 5.769171 6.683471 4.416515 6.513864 22 H 6.179069 5.552072 6.446548 4.519532 6.482907 23 H 6.895268 5.849473 6.607981 4.507847 6.281365 24 H 2.423340 3.770339 4.242542 4.861761 5.566901 25 H 2.473976 2.883412 2.891528 4.095915 4.096209 26 C 2.708507 3.952390 4.233562 5.141729 5.549116 27 C 2.748849 3.698779 3.667717 5.049663 4.984829 28 H 5.708082 3.877634 3.385309 3.387350 2.147264 29 H 3.006955 2.154042 1.083634 3.386948 2.135395 30 H 2.875132 2.152592 3.388457 1.085354 3.859093 31 H 3.699207 4.727544 4.819886 5.910387 6.035567 32 H 3.018077 4.588047 5.076127 5.678562 6.431418 33 H 3.176541 3.581799 3.161847 4.967890 4.345719 34 H 2.455510 2.746262 2.982344 3.729990 4.061757 35 H 2.469703 3.556653 4.319393 4.256594 5.469430 36 H 4.991866 3.396722 2.141946 3.856624 1.082782 37 H 4.912242 3.393681 3.855066 2.140979 3.386686 38 H 3.700528 4.720560 4.617409 6.071735 5.890642 39 O 5.855592 6.549940 7.928924 5.943167 8.661828 40 H 5.989806 6.857035 8.215309 6.394966 9.030816 41 H 5.104466 5.998131 7.363989 5.600041 8.224001 6 7 8 9 10 6 C 0.000000 7 C 1.385891 0.000000 8 O 5.511758 6.639788 0.000000 9 Si 5.815019 7.100120 1.633738 0.000000 10 H 4.965630 5.996913 0.971683 2.286010 0.000000 11 C 5.018329 5.358374 4.010805 5.518535 3.322436 12 C 5.278638 5.447388 4.892165 6.084051 3.944620 13 C 4.612222 5.977075 2.921120 1.859400 3.159159 14 C 4.294483 5.672425 3.644736 2.848526 3.925818 15 C 4.534177 5.824841 3.833389 2.833469 3.808502 16 C 3.889552 5.206831 4.896741 4.145371 5.017389 17 C 4.151103 5.370117 5.040810 4.137995 4.926896 18 C 3.809488 5.042505 5.481125 4.657434 5.440865 19 H 4.808589 6.139385 3.578872 2.971962 4.027201 20 H 5.187092 6.389271 3.918553 2.949735 3.823691 21 H 4.149639 5.354656 5.638242 4.993264 5.790969 22 H 4.577533 5.633513 5.857275 4.980238 5.648209 23 H 4.014070 5.065812 6.524959 5.740408 6.434933 24 H 6.058004 6.355648 4.826318 5.958625 3.926551 25 H 5.025761 5.027466 5.584867 6.600687 4.614266 26 C 6.270097 6.443725 4.986840 6.539720 4.271380 27 C 6.076926 6.052347 5.695104 7.091594 4.826107 28 H 2.144971 1.082630 7.604835 7.959460 7.007616 29 H 3.856197 3.381323 6.223369 7.287986 5.333675 30 H 2.142277 3.383739 3.415718 3.717001 2.929697 31 H 6.936831 6.993052 5.822166 7.415558 5.187948 32 H 6.918175 7.242192 4.692292 6.255559 4.058428 33 H 5.795640 5.542585 6.333069 7.696496 5.455460 34 H 4.635546 4.775599 4.754638 6.169687 4.093309 35 H 5.417602 5.939137 3.494809 5.065645 3.033844 36 H 3.383994 2.148085 7.770439 8.538256 6.981018 37 H 1.082470 2.147655 5.771500 5.802152 5.373664 38 H 7.091942 7.017306 6.468618 7.859655 5.618449 39 O 6.889857 8.205101 2.614238 1.638689 3.523841 40 H 7.412201 8.676158 2.681755 2.242883 3.652286 41 H 6.694536 7.934153 2.556542 1.478934 2.974596 11 12 13 14 15 11 C 0.000000 12 C 2.697726 0.000000 13 C 5.967533 6.372561 0.000000 14 C 6.235555 7.040645 1.398367 0.000000 15 C 6.499611 6.345046 1.395867 2.398857 0.000000 16 C 6.969825 7.616253 2.423133 1.387237 2.772508 17 C 7.206868 6.975183 2.425314 2.776737 1.389319 18 C 7.422969 7.584908 2.799159 2.404840 2.401947 19 H 6.170774 7.364979 2.151648 1.084302 3.384505 20 H 6.641902 6.133900 2.151496 3.386617 1.085271 21 H 7.434758 8.316719 3.402592 2.145254 3.855445 22 H 7.823903 7.244054 3.403911 3.859379 2.147707 23 H 8.176990 8.264662 3.882249 3.386371 3.384417 24 H 3.342041 1.091289 6.462113 7.308368 6.388012 25 H 3.535328 1.090041 6.626470 7.279692 6.394457 26 C 1.529690 2.456760 7.181111 7.611057 7.602222 27 C 2.450366 1.533166 7.503855 8.025842 7.651946 28 H 6.386594 6.485292 6.691336 6.254631 6.486394 29 H 3.323057 2.798267 6.961327 7.149843 6.924460 30 H 4.081042 4.491710 2.808020 2.887795 3.018250 31 H 2.179929 3.432319 8.073371 8.393233 8.572452 32 H 2.160763 2.758000 7.151492 7.721925 7.601227 33 H 2.750250 2.169772 7.899844 8.277044 8.024332 34 H 1.091130 3.231292 6.362203 6.426829 6.883646 35 H 1.088905 3.601914 5.714141 5.918312 6.456507 36 H 5.383819 5.140872 7.707924 7.570953 7.538285 37 H 5.870638 6.228724 4.350645 3.816890 4.261573 38 H 3.426033 2.182829 8.381311 8.992551 8.472809 39 O 6.457646 7.463823 2.829174 3.249641 4.031132 40 H 6.347762 7.556135 3.667683 4.024805 4.886463 41 H 6.280882 6.302399 2.708349 3.979359 3.065412 16 17 18 19 20 16 C 0.000000 17 C 2.405824 0.000000 18 C 1.390402 1.387537 0.000000 19 H 2.140436 3.861004 3.384583 0.000000 20 H 3.857713 2.139531 3.380562 4.287569 0.000000 21 H 1.082945 3.386973 2.147460 2.463574 4.940638 22 H 3.387847 1.082644 2.145733 4.943645 2.461778 23 H 2.147665 2.144928 1.083091 4.277656 4.273975 24 H 7.992056 7.156870 7.922065 7.654663 6.007558 25 H 7.678585 6.841006 7.472716 7.727941 6.172936 26 C 8.379323 8.370385 8.733315 7.583892 7.570106 27 C 8.633068 8.284269 8.753314 8.191379 7.526571 28 H 5.580545 5.836832 5.347944 6.729659 7.110525 29 H 7.300490 7.076949 7.263580 7.470361 7.081651 30 H 3.176055 3.294815 3.367348 3.403132 3.601112 31 H 9.148019 9.312180 9.581899 8.272078 8.596243 32 H 8.623697 8.515031 8.988796 7.676961 7.460934 33 H 8.742323 8.500999 8.848089 8.447786 8.001636 34 H 6.992656 7.414606 7.465025 6.344291 7.151247 35 H 6.796019 7.270484 7.423018 5.687890 6.654631 36 H 7.272324 7.235183 7.097864 7.968906 7.913435 37 H 3.118970 3.649010 3.015397 4.386849 5.065857 38 H 9.629649 9.143466 9.699430 9.173298 8.243552 39 O 4.600216 5.186715 5.416982 2.898684 4.312255 40 H 5.394064 6.068937 6.278973 3.518141 5.111669 41 H 5.118210 4.446199 5.306862 4.306822 2.657855 21 22 23 24 25 21 H 0.000000 22 H 4.282153 0.000000 23 H 2.473457 2.471891 0.000000 24 H 8.781025 7.385261 8.666646 0.000000 25 H 8.381600 6.969045 8.042766 1.755597 0.000000 26 C 8.904823 8.886881 9.489725 2.899828 3.407654 27 C 9.220047 8.628803 9.418570 2.167182 2.210403 28 H 5.576647 6.025215 5.153914 7.397994 6.003299 29 H 7.721809 7.339834 7.658408 3.870248 2.448566 30 H 3.830008 4.002653 4.109599 5.002290 4.583158 31 H 9.586901 9.861274 10.312405 3.905259 4.285791 32 H 9.223560 9.038983 9.823313 2.781243 3.820288 33 H 9.239903 8.827295 9.416185 3.046234 2.438241 34 H 7.329187 8.030952 8.114779 4.084952 3.836159 35 H 7.222146 7.999658 8.246601 4.057989 4.499595 36 H 7.456007 7.390109 7.149305 6.163057 4.572644 37 H 3.261602 4.125633 3.082216 6.934872 5.998673 38 H 10.254451 9.426135 10.369798 2.404861 2.713697 39 O 5.219444 6.118707 6.465368 7.362588 8.068718 40 H 5.941167 7.002882 7.326399 7.428186 8.266104 41 H 6.076694 5.046178 6.358235 5.942172 6.765932 26 27 28 29 30 26 C 0.000000 27 C 1.527309 0.000000 28 H 7.466285 7.050595 0.000000 29 H 3.718495 2.919398 4.272758 0.000000 30 H 5.393029 5.483359 4.277177 4.291461 0.000000 31 H 1.091110 2.186399 7.960952 4.213994 6.223702 32 H 1.093874 2.154472 8.294854 4.629134 5.748048 33 H 2.148579 1.092967 6.468291 2.233938 5.590684 34 H 2.171023 2.820202 5.736892 2.862700 4.150206 35 H 2.195641 3.415890 6.944975 4.330147 4.224504 36 H 6.053737 5.360530 2.474720 2.453847 4.941838 37 H 7.195489 7.086454 2.478368 4.938650 2.454612 38 H 2.185341 1.091343 7.992097 3.775165 6.483879 39 O 7.523791 8.301643 8.999855 8.558885 4.902026 40 H 7.332692 8.251573 9.509661 8.762235 5.409876 41 H 7.062243 7.447831 8.809764 7.892041 4.622377 31 32 33 34 35 31 H 0.000000 32 H 1.761231 0.000000 33 H 2.465345 3.048310 0.000000 34 H 2.456047 3.060965 2.680304 0.000000 35 H 2.647295 2.449755 3.799408 1.764938 0.000000 36 H 6.416685 7.004942 4.557563 4.656894 6.220699 37 H 7.871081 7.782847 6.851798 5.526781 6.134241 38 H 2.596197 2.474178 1.758381 3.841854 4.293384 39 O 8.269814 7.198666 8.895975 7.059466 5.779036 40 H 8.001630 6.934422 8.887212 6.995449 5.557108 41 H 8.017180 6.631115 8.168794 7.054917 5.947240 36 37 38 39 40 36 H 0.000000 37 H 4.283694 0.000000 38 H 6.162993 8.107036 0.000000 39 O 9.731813 6.744720 9.080279 0.000000 40 H 10.080247 7.352883 8.990954 0.959994 0.000000 41 H 9.270381 6.720765 8.071247 2.577814 3.091684 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3537063 0.1992873 0.1413894 Leave Link 202 at Sat Mar 3 01:00:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.8729657464 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027687093 Hartrees. Nuclear repulsion after empirical dispersion term = 1776.8701970372 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 179 GePol: Fraction of low-weight points (<1% of avg) = 5.16% GePol: Cavity surface area = 393.854 Ang**2 GePol: Cavity volume = 495.350 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147237444 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1776.8554732927 Hartrees. Leave Link 301 at Sat Mar 3 01:00:50 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40953 LenP2D= 88260. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.15D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 01:00:53 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 01:00:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000034 0.000070 0.000002 Rot= 1.000000 0.000000 -0.000006 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18723368408 Leave Link 401 at Sat Mar 3 01:01:01 2018, MaxMem= 3087007744 cpu: 87.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2630 1738. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 7.75D-10 for 882 867. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1855. Iteration 2 A*A^-1 deviation from orthogonality is 1.20D-14 for 1897 375. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2805. Iteration 2 A^-1*A deviation from orthogonality is 7.77D-16 for 1953 1694. E= -1403.72502484989 DIIS: error= 9.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72502484989 IErMin= 1 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.24D-04 OVMax= 7.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1403.72504294691 Delta-E= -0.000018097014 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72504294691 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-01 0.107D+01 Coeff: -0.705D-01 0.107D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.01D-04 DE=-1.81D-05 OVMax= 2.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.06D+00 E= -1403.72504370294 Delta-E= -0.000000756032 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72504370294 IErMin= 3 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.501D+00 0.560D+00 Coeff: -0.610D-01 0.501D+00 0.560D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.09D-07 MaxDP=5.84D-05 DE=-7.56D-07 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 1.00D+00 1.08D+00 7.53D-01 E= -1403.72504404422 Delta-E= -0.000000341286 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72504404422 IErMin= 4 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02-0.631D-01 0.108D+00 0.956D+00 Coeff: -0.116D-02-0.631D-01 0.108D+00 0.956D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.13D-05 DE=-3.41D-07 OVMax= 2.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.08D+00 8.74D-01 1.07D+00 E= -1403.72504406201 Delta-E= -0.000000017788 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72504406201 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.600D-01 0.231D-01 0.468D+00 0.566D+00 Coeff: 0.284D-02-0.600D-01 0.231D-01 0.468D+00 0.566D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=4.52D-06 DE=-1.78D-08 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.08D+00 8.79D-01 1.13D+00 7.97D-01 E= -1403.72504406468 Delta-E= -0.000000002666 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72504406468 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.141D-01-0.323D-02 0.510D-01 0.198D+00 0.767D+00 Coeff: 0.116D-02-0.141D-01-0.323D-02 0.510D-01 0.198D+00 0.767D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.76D-06 DE=-2.67D-09 OVMax= 4.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.08D+00 8.86D-01 1.14D+00 8.67D-01 CP: 1.01D+00 E= -1403.72504406502 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72504406502 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03 0.179D-02-0.380D-02-0.377D-01 0.791D-02 0.301D+00 Coeff-Com: 0.731D+00 Coeff: 0.111D-03 0.179D-02-0.380D-02-0.377D-01 0.791D-02 0.301D+00 Coeff: 0.731D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=5.83D-07 DE=-3.39D-10 OVMax= 1.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.80D-09 CP: 1.00D+00 1.08D+00 8.87D-01 1.15D+00 8.81D-01 CP: 1.10D+00 9.54D-01 E= -1403.72504406501 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72504406502 IErMin= 8 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-04 0.253D-02-0.139D-02-0.242D-01-0.193D-01 0.543D-01 Coeff-Com: 0.343D+00 0.645D+00 Coeff: -0.820D-04 0.253D-02-0.139D-02-0.242D-01-0.193D-01 0.543D-01 Coeff: 0.343D+00 0.645D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=2.07D-07 DE= 5.00D-12 OVMax= 5.05D-07 Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1403.72504407 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398790288840D+03 PE=-6.854651638653D+03 EE= 2.275280832456D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Sat Mar 3 01:14:17 2018, MaxMem= 3087007744 cpu: 9483.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 01:14:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52593060D+02 Leave Link 801 at Sat Mar 3 01:14:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40953 LenP2D= 88260. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Mar 3 01:14:23 2018, MaxMem= 3087007744 cpu: 64.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 01:14:23 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 373 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sat Mar 3 02:09:20 2018, MaxMem= 3087007744 cpu: 39425.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.09D-01 8.41D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.60D-02 2.80D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.02D-04 2.33D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.55D-06 1.54D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.84D-08 1.84D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.14D-10 1.28D-06. 103 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 6.10D-13 6.71D-08. 20 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.63D-15 3.39D-09. 20 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 3.27D-15 5.99D-09. 19 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 6.69D-15 7.61D-09. 9 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 2.51D-15 4.66D-09. 9 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 6.83D-15 5.42D-09. 7 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 6.70D-15 5.66D-09. 6 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 6.12D-15 5.14D-09. 3 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 2.07D-15 2.96D-09. 3 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 4.68D-15 5.11D-09. 2 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 2.92D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 921 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sat Mar 3 06:35:53 2018, MaxMem= 3087007744 cpu: 175874.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40953 LenP2D= 88260. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 373 Leave Link 701 at Sat Mar 3 06:38:01 2018, MaxMem= 3087007744 cpu: 1525.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 06:38:01 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:25:07 2018, MaxMem= 3087007744 cpu: 33894.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.52904912D+00-3.49311464D-01 4.32112614D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000238531 -0.000106216 0.000161558 2 6 -0.000038281 -0.000018019 0.000067144 3 6 -0.000014657 -0.000014596 0.000030352 4 6 -0.000014606 0.000010159 0.000106854 5 6 0.000027142 0.000015224 0.000027330 6 6 0.000033764 0.000038831 0.000101413 7 6 0.000058041 0.000038064 0.000067390 8 8 -0.000014165 0.000020208 -0.000124716 9 14 -0.000041463 0.000050944 -0.000153558 10 1 -0.000054525 -0.000015644 -0.000017854 11 6 0.000114989 0.000237994 -0.000006170 12 6 -0.000160774 0.000064637 -0.000013280 13 6 0.000046789 -0.000011756 -0.000057419 14 6 0.000036481 -0.000017330 -0.000059824 15 6 0.000110451 -0.000046817 -0.000043097 16 6 0.000101376 -0.000050039 -0.000061650 17 6 0.000174151 -0.000079800 -0.000045741 18 6 0.000168604 -0.000088525 -0.000047860 19 1 -0.000000380 0.000002448 -0.000001750 20 1 0.000005686 -0.000002580 -0.000001834 21 1 0.000005104 -0.000003958 -0.000001736 22 1 0.000011540 -0.000007042 -0.000002498 23 1 0.000011195 -0.000006623 -0.000003066 24 1 0.000007021 -0.000035130 0.000041281 25 1 -0.000008779 0.000011023 0.000004598 26 6 0.000032704 0.000080396 0.000000814 27 6 0.000028200 0.000110860 -0.000016095 28 1 0.000005992 0.000003754 0.000004618 29 1 -0.000004579 -0.000001158 0.000001050 30 1 -0.000004257 0.000000545 0.000006460 31 1 -0.000015293 0.000023192 0.000004364 32 1 0.000024755 -0.000020996 0.000043065 33 1 -0.000090997 0.000077747 -0.000118711 34 1 0.000100455 -0.000124093 0.000186720 35 1 -0.000230603 -0.000167792 -0.000102144 36 1 0.000006023 0.000001038 0.000002701 37 1 0.000004905 0.000003917 0.000006113 38 1 -0.000103266 -0.000054652 0.000089592 39 8 -0.000068776 0.000106921 -0.000040495 40 1 -0.000009950 -0.000026255 -0.000032268 41 1 -0.000001485 0.000001122 -0.000001649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238531 RMS 0.000073072 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:25:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 300 Point Number: 200 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.712099 -0.326566 -1.102577 2 6 1.814362 -0.431389 0.723732 3 6 2.993245 -0.723970 1.412165 4 6 0.645304 -0.227579 1.454727 5 6 3.001408 -0.816750 2.794856 6 6 0.649582 -0.331643 2.840744 7 6 1.826197 -0.624253 3.512049 8 8 -1.424243 -0.244356 -2.265243 9 14 -2.668537 0.715443 -1.818456 10 1 -0.518184 -0.043948 -1.977039 11 6 2.088490 -2.076116 -1.639210 12 6 3.397021 0.282963 -1.624439 13 6 -2.713622 1.060361 0.008116 14 6 -3.166051 0.099547 0.917828 15 6 -2.237496 2.273247 0.508773 16 6 -3.140113 0.343596 2.283183 17 6 -2.205644 2.522648 1.875152 18 6 -2.658106 1.556547 2.762387 19 1 -3.547757 -0.847047 0.551808 20 1 -1.888365 3.038663 -0.176836 21 1 -3.497151 -0.408689 2.975541 22 1 -1.832164 3.468565 2.246463 23 1 -2.638382 1.748524 3.828146 24 1 3.248789 0.942931 -2.480815 25 1 3.856457 0.877885 -0.835024 26 6 3.246435 -1.952996 -2.631155 27 6 4.223457 -0.940967 -2.036261 28 1 1.832132 -0.699703 4.592031 29 1 3.915899 -0.882074 0.866294 30 1 -0.279524 0.017531 0.942274 31 1 3.717420 -2.919498 -2.817082 32 1 2.874482 -1.580013 -3.589849 33 1 4.706984 -1.383721 -1.161763 34 1 2.385328 -2.664375 -0.769496 35 1 1.204750 -2.539147 -2.075466 36 1 3.924241 -1.040957 3.314978 37 1 -0.270352 -0.174991 3.389307 38 1 5.012826 -0.670900 -2.739815 39 8 -4.034006 -0.102892 -2.207206 40 1 -3.975795 -0.722703 -2.937983 41 1 -2.596083 2.012968 -2.524447 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11527 NET REACTION COORDINATE UP TO THIS POINT = 23.21239 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. Point Number201 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:25:08 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.709131 -0.327995 -1.100661 2 6 0 1.813081 -0.431850 0.725655 3 6 0 2.992634 -0.724353 1.413020 4 6 0 0.644874 -0.227215 1.457776 5 6 0 3.002273 -0.816310 2.795749 6 6 0 0.650645 -0.330470 2.843859 7 6 0 1.827873 -0.623059 3.514082 8 8 0 -1.425710 -0.244175 -2.268617 9 14 0 -2.669165 0.716053 -1.820474 10 1 0 -0.520019 -0.046161 -1.977722 11 6 0 2.088811 -2.076906 -1.636996 12 6 0 3.392500 0.284738 -1.623954 13 6 0 -2.712219 1.059878 0.006370 14 6 0 -3.164835 0.098976 0.915893 15 6 0 -2.234107 2.271845 0.507365 16 6 0 -3.137051 0.341992 2.281398 17 6 0 -2.200432 2.520225 1.873880 18 6 0 -2.653040 1.554007 2.760924 19 1 0 -3.548100 -0.846889 0.549633 20 1 0 -1.884904 3.037366 -0.178087 21 1 0 -3.494276 -0.410327 2.973628 22 1 0 -1.825576 3.465487 2.245469 23 1 0 -2.632031 1.745255 3.826796 24 1 0 3.242539 0.944402 -2.480149 25 1 0 3.851479 0.880412 -0.834825 26 6 0 3.245425 -1.951607 -2.630291 27 6 0 4.220854 -0.937640 -2.036363 28 1 0 1.834903 -0.697932 4.594098 29 1 0 3.914651 -0.883061 0.866246 30 1 0 -0.280433 0.017926 0.946173 31 1 0 3.718084 -2.917224 -2.816397 32 1 0 2.871940 -1.579641 -3.588690 33 1 0 4.705471 -1.379297 -1.162219 34 1 0 2.388799 -2.664039 -0.767116 35 1 0 1.205403 -2.543039 -2.071761 36 1 0 3.925600 -1.040472 3.315024 37 1 0 -0.268663 -0.173213 3.393292 38 1 0 5.009240 -0.666571 -2.740293 39 8 0 -4.035555 -0.100998 -2.208758 40 1 0 -3.978015 -0.721682 -2.938893 41 1 0 -2.596634 2.013939 -2.525762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832217 0.000000 3 C 2.850100 1.396200 0.000000 4 C 2.772796 1.393767 2.400234 0.000000 5 C 4.134329 2.418115 1.385817 2.773902 0.000000 6 C 4.084070 2.418331 2.772608 1.389935 2.401772 7 C 4.625690 2.795015 2.404452 2.405114 1.390166 8 O 3.346397 4.414822 5.771203 4.263052 6.751458 9 Si 4.558249 5.281191 6.677291 4.756000 7.471470 10 H 2.412006 3.591706 4.929077 3.632135 5.982114 11 C 1.868288 2.892118 3.456716 3.883802 4.698164 12 C 1.866282 2.920398 3.225115 4.160361 4.571473 13 C 4.764456 4.818814 6.140643 3.877275 6.629943 14 C 5.291912 5.009752 6.232128 3.861854 6.511899 15 C 4.989393 4.872099 6.092310 3.929010 6.495620 16 C 5.947493 5.246234 6.282054 3.912199 6.268773 17 C 5.678462 5.112871 6.140652 3.977101 6.249035 18 C 6.122279 5.294543 6.235495 3.968272 6.132061 19 H 5.534546 5.380103 6.598610 4.334715 6.924837 20 H 5.009380 5.150466 6.361802 4.442220 6.897755 21 H 6.609240 5.763843 6.679380 4.411791 6.511652 22 H 6.171000 5.544267 6.439167 4.512165 6.476474 23 H 6.886500 5.840880 6.600161 4.499000 6.274556 24 H 2.423494 3.770225 4.243108 4.860844 5.567130 25 H 2.473979 2.883088 2.892351 4.094530 4.096473 26 C 2.708521 3.952675 4.233015 5.142829 5.548868 27 C 2.748811 3.698910 3.667733 5.049886 4.984875 28 H 5.708147 3.877644 3.385306 3.387367 2.147283 29 H 3.006849 2.154056 1.083636 3.386958 2.135386 30 H 2.875336 2.152610 3.388494 1.085369 3.859151 31 H 3.699155 4.727816 4.819017 5.911795 6.035098 32 H 3.018117 4.588265 5.075745 5.679410 6.431230 33 H 3.176016 3.581570 3.161427 4.967909 4.345498 34 H 2.455668 2.746358 2.979931 3.732229 4.060106 35 H 2.470465 3.556954 4.318044 4.258505 5.468363 36 H 4.991856 3.396762 2.141956 3.856672 1.082787 37 H 4.912356 3.393647 3.855035 2.140955 3.386688 38 H 3.700506 4.720521 4.617364 6.071615 5.890510 39 O 5.854983 6.551853 7.931033 5.946916 8.665321 40 H 5.989801 6.859278 8.217609 6.398929 9.034351 41 H 5.104427 5.999932 7.365606 5.603456 8.226576 6 7 8 9 10 6 C 0.000000 7 C 1.385884 0.000000 8 O 5.518705 6.645974 0.000000 9 Si 5.819996 7.104510 1.633723 0.000000 10 H 4.969801 6.000443 0.971651 2.285722 0.000000 11 C 5.019603 5.358671 4.013689 5.520200 3.323554 12 C 5.278030 5.447161 4.889835 6.080167 3.942392 13 C 4.614463 5.979027 2.920827 1.859416 3.156847 14 C 4.296436 5.674421 3.644642 2.848540 3.922897 15 C 4.533547 5.824131 3.832746 2.833478 3.806167 16 C 3.887828 5.205891 4.896419 4.145382 5.013942 17 C 4.146801 5.366352 5.040078 4.137995 4.923917 18 C 3.804269 5.038397 5.480519 4.657428 5.437378 19 H 4.812445 6.143220 3.579154 2.971990 4.024669 20 H 5.186857 6.388704 3.917868 2.949744 3.822268 21 H 4.147721 5.353749 5.638059 4.993291 5.787459 22 H 4.571546 5.627902 5.856489 4.980253 5.645484 23 H 4.006340 5.059392 6.524347 5.740408 6.431344 24 H 6.057084 6.355235 4.821827 5.952777 3.923072 25 H 5.024369 5.026768 5.582936 6.596765 4.612455 26 C 6.271147 6.444208 4.986545 6.538699 4.270262 27 C 6.077139 6.052500 5.693726 7.088982 4.824319 28 H 2.144955 1.082631 7.611461 7.964465 7.011367 29 H 3.856170 3.381313 6.225351 7.288502 5.334309 30 H 2.142311 3.383781 3.422752 3.721257 2.934394 31 H 6.938225 6.993644 5.822703 7.415491 5.187282 32 H 6.918978 7.242547 4.689973 6.253050 4.056127 33 H 5.795715 5.542586 6.332771 7.694741 5.454176 34 H 4.637441 4.775866 4.760328 6.173944 4.096348 35 H 5.419089 5.939312 3.499468 5.069230 3.036498 36 H 3.383996 2.148095 7.774809 8.541056 6.983218 37 H 1.082467 2.147654 5.779360 5.808318 5.378392 38 H 7.091760 7.017136 6.466025 7.855928 5.615971 39 O 6.895075 8.209947 2.614455 1.638707 3.523546 40 H 7.417395 8.680953 2.681705 2.242996 3.652111 41 H 6.698798 7.937867 2.556612 1.478918 2.976019 11 12 13 14 15 11 C 0.000000 12 C 2.697617 0.000000 13 C 5.965731 6.366035 0.000000 14 C 6.233177 7.034485 1.398366 0.000000 15 C 6.495963 6.336389 1.395869 2.398856 0.000000 16 C 6.965235 7.608553 2.423137 1.387238 2.772514 17 C 7.201212 6.965137 2.425311 2.776735 1.389313 18 C 7.416898 7.575405 2.799149 2.404826 2.401942 19 H 6.170012 7.360502 2.151649 1.084297 3.384504 20 H 6.638870 6.125234 2.151495 3.386613 1.085269 21 H 7.430087 8.309547 3.402608 2.145272 3.855455 22 H 7.817549 7.233113 3.403918 3.859376 2.147716 23 H 8.169961 8.254620 3.882245 3.386364 3.384414 24 H 3.342199 1.091199 6.454088 7.300842 6.378166 25 H 3.534997 1.090052 6.619815 7.273535 6.385289 26 C 1.529736 2.456743 7.177364 7.607348 7.596559 27 C 2.450108 1.533121 7.498689 8.021147 7.644467 28 H 6.386905 6.485053 6.694286 6.257925 6.486741 29 H 3.320418 2.799552 6.959153 7.147446 6.920221 30 H 4.083430 4.490789 2.807575 2.885699 3.014887 31 H 2.179829 3.432271 8.070573 8.390591 8.567521 32 H 2.160943 2.758093 7.146632 7.716973 7.594954 33 H 2.749360 2.169355 7.895397 8.273183 8.017238 34 H 1.091517 3.230615 6.362879 6.427256 6.881753 35 H 1.089362 3.602811 5.713790 5.916527 6.454861 36 H 5.382424 5.141389 7.708392 7.571554 7.536338 37 H 5.872437 6.227888 4.354620 3.820916 4.262611 38 H 3.425670 2.182899 8.375304 8.987172 8.464494 39 O 6.460571 7.461018 2.829424 3.249859 4.031491 40 H 6.351216 7.554233 3.667529 4.024192 4.886625 41 H 6.283176 6.298660 2.708372 3.979312 3.065583 16 17 18 19 20 16 C 0.000000 17 C 2.405832 0.000000 18 C 1.390393 1.387544 0.000000 19 H 2.140422 3.860997 3.384560 0.000000 20 H 3.857717 2.139524 3.380558 4.287567 0.000000 21 H 1.082948 3.386977 2.147448 2.463582 4.940645 22 H 3.387843 1.082643 2.145728 4.943636 2.461794 23 H 2.147661 2.144932 1.083097 4.277638 4.273972 24 H 7.983382 7.146098 7.911910 7.648600 5.997555 25 H 7.670742 6.830204 7.462701 7.723604 6.163591 26 C 8.373845 8.363145 8.726192 7.581841 7.564618 27 C 8.626661 8.275249 8.744866 8.188545 7.518919 28 H 5.581249 5.834384 5.345407 6.734731 7.110778 29 H 7.295883 7.070497 7.256974 7.469552 7.077798 30 H 3.169875 3.287633 3.358888 3.403351 3.599347 31 H 9.143460 9.305556 9.575470 8.271268 8.591350 32 H 8.617341 8.507498 8.981244 7.673301 7.454967 33 H 8.736503 8.492094 8.839853 8.446025 7.994278 34 H 6.990327 7.410296 7.460504 6.346860 7.149651 35 H 6.791929 7.266666 7.418100 5.687216 6.654090 36 H 7.270531 7.230748 7.093437 7.971264 7.911545 37 H 3.119197 3.646223 3.011383 4.392601 5.067030 38 H 9.622714 9.133763 9.690453 9.169744 8.234881 39 O 4.600548 5.187140 5.417391 2.898738 4.312569 40 H 5.393520 6.068982 6.278713 3.517146 5.112103 41 H 5.118226 4.446364 5.306955 4.306701 2.658108 21 22 23 24 25 21 H 0.000000 22 H 4.282139 0.000000 23 H 2.473438 2.471874 0.000000 24 H 8.772894 7.373813 8.656182 0.000000 25 H 8.374392 6.956995 8.032096 1.755561 0.000000 26 C 8.899608 8.878795 9.481838 2.899900 3.407540 27 C 9.214191 8.618639 9.409389 2.167055 2.210304 28 H 5.577525 6.020732 5.148923 7.397545 6.002579 29 H 7.717302 7.332280 7.650618 3.871655 2.451014 30 H 3.823972 3.995161 4.100202 5.000938 4.581325 31 H 9.582644 9.853611 10.305080 3.905299 4.285610 32 H 9.217376 9.030912 9.815195 2.781546 3.820357 33 H 9.234717 8.816963 9.407020 3.045765 2.437781 34 H 7.326866 8.025442 8.108923 4.084630 3.834990 35 H 7.217437 7.995479 8.240651 4.059427 4.500193 36 H 7.454408 7.384012 7.143158 6.163629 4.573460 37 H 3.261429 4.120875 3.074728 6.933608 5.996888 38 H 10.248139 9.415223 10.360144 2.405024 2.713738 39 O 5.219750 6.119147 6.465789 7.357797 8.065740 40 H 5.940442 7.003070 7.326117 7.424465 8.264066 41 H 6.076686 5.046402 6.358335 5.936492 6.761827 26 27 28 29 30 26 C 0.000000 27 C 1.527201 0.000000 28 H 7.466798 7.050761 0.000000 29 H 3.716910 2.919226 4.272763 0.000000 30 H 5.394612 5.483632 4.277201 4.291492 0.000000 31 H 1.091081 2.186317 7.961599 4.211687 6.225768 32 H 1.093791 2.154403 8.295231 4.628058 5.749318 33 H 2.148140 1.092722 6.468354 2.233006 5.590778 34 H 2.170895 2.819196 5.737159 2.857967 4.153685 35 H 2.196232 3.416358 6.945096 4.327521 4.227786 36 H 6.053063 5.360513 2.474748 2.453857 4.941900 37 H 7.196878 7.086697 2.478357 4.938620 2.454600 38 H 2.185054 1.091122 7.991914 3.775197 6.483765 39 O 7.524302 8.300481 9.005412 8.559968 4.905983 40 H 7.333897 8.251221 9.515068 8.763521 5.414136 41 H 7.061596 7.445097 8.813918 7.892728 4.626357 31 32 33 34 35 31 H 0.000000 32 H 1.761115 0.000000 33 H 2.465046 3.047906 0.000000 34 H 2.455739 3.061147 2.678364 0.000000 35 H 2.647275 2.450827 3.798952 1.765550 0.000000 36 H 6.415573 7.004439 4.557270 4.654202 6.218893 37 H 7.872991 7.783925 6.851958 5.529495 6.136428 38 H 2.595826 2.474172 1.758002 3.840575 4.293861 39 O 8.271594 7.197505 8.895776 7.065397 5.783595 40 H 8.004084 6.933990 8.887742 7.001834 5.562111 41 H 8.017263 6.629399 8.166642 7.059097 5.952112 36 37 38 39 40 36 H 0.000000 37 H 4.283703 0.000000 38 H 6.162868 8.106820 0.000000 39 O 9.735233 6.751122 9.078035 0.000000 40 H 10.083661 7.359121 8.989618 0.960029 0.000000 41 H 9.272742 6.725940 8.067247 2.577585 3.092331 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3534740 0.1995137 0.1414593 Leave Link 202 at Sat Mar 3 07:25:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.0533047726 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027692655 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.0505355070 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 176 GePol: Fraction of low-weight points (<1% of avg) = 5.08% GePol: Cavity surface area = 393.787 Ang**2 GePol: Cavity volume = 495.335 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147200325 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.0358154745 Hartrees. Leave Link 301 at Sat Mar 3 07:25:09 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40957 LenP2D= 88273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 07:25:12 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:25:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000039 0.000042 0.000031 Rot= 1.000000 0.000004 -0.000004 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18720067833 Leave Link 401 at Sat Mar 3 07:25:19 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2140 1541. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 5.47D-11 for 880 868. E= -1403.72504607071 DIIS: error= 9.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72504607071 IErMin= 1 ErrMin= 9.34D-05 ErrMax= 9.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=9.87D-04 OVMax= 6.76D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -1403.72506251712 Delta-E= -0.000016446415 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72506251712 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.110D+01 Coeff: -0.993D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.09D-04 DE=-1.64D-05 OVMax= 1.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.07D+00 E= -1403.72506330467 Delta-E= -0.000000787550 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72506330467 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.364D+00 0.683D+00 Coeff: -0.464D-01 0.364D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=4.54D-05 DE=-7.88D-07 OVMax= 5.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.08D+00 8.68D-01 E= -1403.72506337446 Delta-E= -0.000000069791 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72506337446 IErMin= 4 ErrMin= 6.53D-06 ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.954D-01 0.326D+00 0.768D+00 Coeff: 0.207D-02-0.954D-01 0.326D+00 0.768D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.64D-05 DE=-6.98D-08 OVMax= 3.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.08D+00 1.03D+00 8.81D-01 E= -1403.72506339716 Delta-E= -0.000000022697 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72506339716 IErMin= 5 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.522D-01 0.903D-01 0.282D+00 0.678D+00 Coeff: 0.281D-02-0.522D-01 0.903D-01 0.282D+00 0.678D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=3.51D-06 DE=-2.27D-08 OVMax= 7.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.22D-01 9.26D-01 E= -1403.72506339807 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72506339807 IErMin= 6 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 8.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.111D-01-0.704D-03 0.263D-01 0.291D+00 0.694D+00 Coeff: 0.987D-03-0.111D-01-0.704D-03 0.263D-01 0.291D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.14D-06 DE=-9.09D-10 OVMax= 3.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.29D-01 9.99D-01 CP: 9.52D-01 E= -1403.72506339819 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72506339819 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.355D-02-0.139D-01-0.324D-01 0.149D-01 0.284D+00 Coeff-Com: 0.744D+00 Coeff: -0.248D-04 0.355D-02-0.139D-01-0.324D-01 0.149D-01 0.284D+00 Coeff: 0.744D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.16D-07 DE=-1.25D-10 OVMax= 1.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.29D-09 CP: 1.00D+00 1.08D+00 1.05D+00 9.34D-01 1.03D+00 CP: 1.04D+00 8.83D-01 E= -1403.72506339827 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72506339827 IErMin= 8 ErrMin= 4.25D-08 ErrMax= 4.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.263D-02-0.656D-02-0.177D-01-0.174D-01 0.750D-01 Coeff-Com: 0.349D+00 0.615D+00 Coeff: -0.938D-04 0.263D-02-0.656D-02-0.177D-01-0.174D-01 0.750D-01 Coeff: 0.349D+00 0.615D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=1.16D-07 DE=-7.82D-11 OVMax= 3.26D-07 Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1403.72506340 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0035 KE= 1.398790084727D+03 PE=-6.855011230415D+03 EE= 2.275460266816D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.24 (included in total energy above) Leave Link 502 at Sat Mar 3 07:38:32 2018, MaxMem= 3087007744 cpu: 9436.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 07:38:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.52953629D+02 Leave Link 801 at Sat Mar 3 07:38:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 07:38:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 07:38:33 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 07:38:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 07:38:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40957 LenP2D= 88273. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Sat Mar 3 07:38:53 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 07:38:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:42:44 2018, MaxMem= 3087007744 cpu: 2768.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53026552D+00-3.50208095D-01 4.34578233D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000241604 -0.000120349 0.000161777 2 6 -0.000043206 -0.000014129 0.000062241 3 6 -0.000021081 -0.000013206 0.000027319 4 6 -0.000013707 0.000013107 0.000099352 5 6 0.000026640 0.000013281 0.000026884 6 6 0.000034311 0.000039075 0.000100566 7 6 0.000053879 0.000038609 0.000064759 8 8 -0.000057394 0.000009007 -0.000144943 9 14 -0.000045967 0.000045085 -0.000149680 10 1 -0.000010357 -0.000007321 -0.000003402 11 6 0.000007272 -0.000027265 0.000073141 12 6 -0.000144083 0.000056051 0.000017141 13 6 0.000044882 -0.000014217 -0.000056232 14 6 0.000039028 -0.000017979 -0.000061408 15 6 0.000108781 -0.000045806 -0.000044206 16 6 0.000097968 -0.000050593 -0.000058589 17 6 0.000168062 -0.000078553 -0.000041846 18 6 0.000162588 -0.000083442 -0.000047909 19 1 -0.000000661 0.000001397 -0.000005478 20 1 0.000009728 -0.000003718 -0.000003362 21 1 0.000007944 -0.000004530 -0.000005260 22 1 0.000018108 -0.000009334 -0.000003109 23 1 0.000017593 -0.000009423 -0.000004497 24 1 -0.000017643 0.000003301 0.000002720 25 1 -0.000013719 0.000006703 0.000000318 26 6 -0.000035061 0.000041992 0.000031691 27 6 -0.000081424 0.000108185 -0.000006810 28 1 0.000007684 0.000004899 0.000004962 29 1 -0.000004037 -0.000002854 -0.000000021 30 1 -0.000002129 0.000001192 0.000011374 31 1 0.000001402 0.000007157 0.000001675 32 1 -0.000007430 0.000000428 0.000004437 33 1 -0.000001774 0.000012629 -0.000002359 34 1 0.000005372 0.000001661 0.000003521 35 1 0.000004376 -0.000005588 0.000009568 36 1 0.000003330 0.000001224 -0.000000203 37 1 0.000005167 0.000005038 0.000010416 38 1 -0.000011067 0.000013054 -0.000002792 39 8 -0.000064571 0.000079178 -0.000066194 40 1 -0.000005598 0.000003788 -0.000002226 41 1 -0.000001604 0.000002267 -0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241604 RMS 0.000055254 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:42:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 300 Point Number: 201 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.709131 -0.327995 -1.100661 2 6 1.813081 -0.431850 0.725655 3 6 2.992634 -0.724353 1.413020 4 6 0.644874 -0.227215 1.457776 5 6 3.002273 -0.816310 2.795749 6 6 0.650645 -0.330470 2.843859 7 6 1.827873 -0.623059 3.514082 8 8 -1.425710 -0.244175 -2.268617 9 14 -2.669165 0.716053 -1.820474 10 1 -0.520019 -0.046161 -1.977722 11 6 2.088811 -2.076906 -1.636996 12 6 3.392500 0.284738 -1.623954 13 6 -2.712219 1.059878 0.006370 14 6 -3.164835 0.098976 0.915893 15 6 -2.234107 2.271845 0.507365 16 6 -3.137051 0.341992 2.281398 17 6 -2.200432 2.520225 1.873880 18 6 -2.653040 1.554007 2.760924 19 1 -3.548100 -0.846889 0.549633 20 1 -1.884904 3.037366 -0.178087 21 1 -3.494276 -0.410327 2.973628 22 1 -1.825576 3.465487 2.245469 23 1 -2.632031 1.745255 3.826796 24 1 3.242539 0.944402 -2.480149 25 1 3.851479 0.880412 -0.834825 26 6 3.245425 -1.951607 -2.630291 27 6 4.220854 -0.937640 -2.036363 28 1 1.834903 -0.697932 4.594098 29 1 3.914651 -0.883061 0.866246 30 1 -0.280433 0.017926 0.946173 31 1 3.718084 -2.917224 -2.816397 32 1 2.871940 -1.579641 -3.588690 33 1 4.705471 -1.379297 -1.162219 34 1 2.388799 -2.664039 -0.767116 35 1 1.205403 -2.543039 -2.071761 36 1 3.925600 -1.040472 3.315024 37 1 -0.268663 -0.173213 3.393292 38 1 5.009240 -0.666571 -2.740293 39 8 -4.035555 -0.100998 -2.208758 40 1 -3.978015 -0.721682 -2.938893 41 1 -2.596634 2.013939 -2.525762 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11565 NET REACTION COORDINATE UP TO THIS POINT = 23.32804 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. Point Number202 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:42:44 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.706198 -0.329414 -1.098678 2 6 0 1.811741 -0.432287 0.727601 3 6 0 2.991959 -0.724805 1.413850 4 6 0 0.644420 -0.226746 1.460871 5 6 0 3.003114 -0.815935 2.796612 6 6 0 0.651720 -0.329199 2.847020 7 6 0 1.829563 -0.621839 3.516119 8 8 0 -1.427154 -0.243982 -2.272060 9 14 0 -2.669775 0.716649 -1.822490 10 1 0 -0.521804 -0.048376 -1.978387 11 6 0 2.088973 -2.077690 -1.634766 12 6 0 3.388002 0.286520 -1.623395 13 6 0 -2.710825 1.059396 0.004609 14 6 0 -3.163648 0.098405 0.913925 15 6 0 -2.230675 2.270420 0.505948 16 6 0 -3.134003 0.340365 2.279581 17 6 0 -2.195149 2.517752 1.872604 18 6 0 -2.647932 1.551418 2.759442 19 1 0 -3.548477 -0.846717 0.547386 20 1 0 -1.881276 3.035995 -0.179343 21 1 0 -3.491357 -0.412029 2.971663 22 1 0 -1.818708 3.462270 2.244485 23 1 0 -2.625457 1.741850 3.825435 24 1 0 3.236069 0.946008 -2.479376 25 1 0 3.846535 0.882925 -0.834562 26 6 0 3.244302 -1.950311 -2.629291 27 6 0 4.218333 -0.934250 -2.036623 28 1 0 1.837737 -0.696102 4.596170 29 1 0 3.913294 -0.884221 0.866118 30 1 0 -0.281369 0.018514 0.950176 31 1 0 3.718703 -2.915028 -2.815649 32 1 0 2.869076 -1.579328 -3.587389 33 1 0 4.704898 -1.374777 -1.162992 34 1 0 2.391097 -2.663930 -0.765019 35 1 0 1.206078 -2.545775 -2.068482 36 1 0 3.926931 -1.040123 3.315001 37 1 0 -0.266914 -0.171249 3.397384 38 1 0 5.005349 -0.661672 -2.741509 39 8 0 -4.037052 -0.099178 -2.210287 40 1 0 -3.980124 -0.720421 -2.939993 41 1 0 -2.597200 2.014888 -2.527103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832216 0.000000 3 C 2.849967 1.396216 0.000000 4 C 2.772942 1.393761 2.400253 0.000000 5 C 4.134244 2.418132 1.385806 2.773948 0.000000 6 C 4.084171 2.418307 2.772579 1.389949 2.401771 7 C 4.625697 2.795009 2.404433 2.405141 1.390174 8 O 3.346941 4.418582 5.774572 4.269249 6.756170 9 Si 4.557114 5.282707 6.678841 4.759658 7.474395 10 H 2.411817 3.593771 4.930655 3.635986 5.984548 11 C 1.868255 2.892229 3.455394 3.885318 4.697318 12 C 1.866326 2.920354 3.225599 4.159734 4.571653 13 C 4.759845 4.816787 6.139306 3.877181 6.630328 14 C 5.286681 5.007079 6.230497 3.860862 6.512256 15 C 4.983265 4.867738 6.088642 3.926052 6.493479 16 C 5.940435 5.240802 6.277856 3.907477 6.266462 17 C 5.670571 5.105773 6.134388 3.970509 6.244133 18 C 6.114006 5.286979 6.228979 3.960775 6.126995 19 H 5.530708 5.379234 6.598706 4.335804 6.926999 20 H 5.004111 5.146834 6.358482 4.440149 6.895719 21 H 6.602202 5.758391 6.675177 4.406979 6.509373 22 H 6.162675 5.536124 6.431490 4.504430 6.469764 23 H 6.877517 5.831995 6.592077 4.489835 6.267499 24 H 2.423538 3.770028 4.243633 4.859789 5.567294 25 H 2.473979 2.882798 2.893174 4.093157 4.096695 26 C 2.708477 3.952892 4.232321 5.143879 5.548460 27 C 2.748889 3.699269 3.667919 5.050335 4.985069 28 H 5.708157 3.877641 3.385293 3.387388 2.147294 29 H 3.006577 2.154056 1.083644 3.386967 2.135392 30 H 2.875635 2.152642 3.388538 1.085378 3.859204 31 H 3.699131 4.728122 4.818081 5.913265 6.034545 32 H 3.017989 4.588334 5.075205 5.680098 6.430879 33 H 3.176338 3.582316 3.161763 4.968915 4.345899 34 H 2.455683 2.746598 2.978039 3.734345 4.058924 35 H 2.470404 3.556929 4.316473 4.260245 5.467250 36 H 4.991726 3.396783 2.141956 3.856717 1.082786 37 H 4.912510 3.393624 3.855007 2.140955 3.386684 38 H 3.700499 4.720856 4.617872 6.071810 5.890970 39 O 5.854366 6.553665 7.933018 5.950618 8.668721 40 H 5.989790 6.861484 8.219849 6.402947 9.037886 41 H 5.104447 6.001710 7.367206 5.606868 8.229157 6 7 8 9 10 6 C 0.000000 7 C 1.385873 0.000000 8 O 5.525754 6.652217 0.000000 9 Si 5.824985 7.108891 1.633717 0.000000 10 H 4.973990 6.003947 0.971681 2.285464 0.000000 11 C 5.020888 5.358956 4.016438 5.521707 3.324507 12 C 5.277401 5.446875 4.887528 6.076291 3.940147 13 C 4.616732 5.981002 2.920587 1.859422 3.154560 14 C 4.298458 5.676471 3.644604 2.848526 3.919994 15 C 4.532862 5.823386 3.832127 2.833485 3.803811 16 C 3.886129 5.204983 4.896144 4.145369 5.010488 17 C 4.142376 5.362506 5.039368 4.137990 4.920898 18 C 3.798961 5.034240 5.479944 4.657405 5.433856 19 H 4.816409 6.147135 3.579466 2.971959 4.022142 20 H 5.186470 6.387997 3.917135 2.949751 3.820742 21 H 4.145779 5.352816 5.637890 4.993277 5.783899 22 H 4.565228 5.622000 5.855664 4.980265 5.642628 23 H 3.998303 5.052712 6.523718 5.740388 6.427644 24 H 6.056031 6.354712 4.817126 5.946688 3.919362 25 H 5.022961 5.026024 5.581050 6.592871 4.610645 26 C 6.272118 6.444562 4.986148 6.537577 4.269027 27 C 6.077564 6.052831 5.692400 7.086420 4.822558 28 H 2.144943 1.082632 7.618170 7.969487 7.015111 29 H 3.856149 3.381314 6.227234 7.288909 5.334786 30 H 2.142329 3.383806 3.429947 3.725527 2.939178 31 H 6.939648 6.994201 5.823214 7.415395 5.186579 32 H 6.919618 7.242734 4.687305 6.250220 4.053489 33 H 5.796695 5.543333 6.333307 7.693815 5.453679 34 H 4.639313 4.776358 4.765119 6.177296 4.098582 35 H 5.420579 5.939531 3.503370 5.072096 3.038206 36 H 3.383996 2.148107 7.779159 8.543805 6.985325 37 H 1.082468 2.147638 5.787403 5.814567 5.383213 38 H 7.091987 7.017486 6.463122 7.851872 5.613191 39 O 6.900279 8.214747 2.614642 1.638721 3.523255 40 H 7.422706 8.685826 2.681564 2.242989 3.651891 41 H 6.703091 7.941605 2.556668 1.478909 2.977485 11 12 13 14 15 11 C 0.000000 12 C 2.697609 0.000000 13 C 5.963801 6.359515 0.000000 14 C 6.230669 7.028336 1.398359 0.000000 15 C 6.492155 6.327677 1.395874 2.398860 0.000000 16 C 6.960501 7.600834 2.423135 1.387242 2.772523 17 C 7.195376 6.954997 2.425311 2.776742 1.389311 18 C 7.410652 7.565828 2.799134 2.404817 2.401937 19 H 6.169110 7.356036 2.151635 1.084297 3.384503 20 H 6.635579 6.116388 2.151495 3.386613 1.085269 21 H 7.425207 8.302296 3.402607 2.145279 3.855463 22 H 7.810872 7.221892 3.403928 3.859384 2.147728 23 H 8.162630 8.244357 3.882234 3.386362 3.384410 24 H 3.342446 1.091198 6.445820 7.293100 6.368008 25 H 3.534769 1.090050 6.613193 7.267417 6.376096 26 C 1.529736 2.456804 7.173514 7.603515 7.590762 27 C 2.450126 1.533129 7.493630 8.016592 7.637034 28 H 6.387211 6.484741 6.697285 6.261312 6.487075 29 H 3.317670 2.800757 6.956925 7.144995 6.915912 30 H 4.085892 4.489920 2.807097 2.883614 3.011348 31 H 2.179826 3.432308 8.067759 8.387923 8.562533 32 H 2.160940 2.758250 7.141471 7.711704 7.588375 33 H 2.749494 2.169352 7.891859 8.270300 8.010929 34 H 1.091520 3.230446 6.362790 6.426861 6.879240 35 H 1.089365 3.602886 5.712888 5.914469 6.452495 36 H 5.380970 5.141808 7.708858 7.572168 7.534361 37 H 5.874287 6.227053 4.358682 3.825095 4.263625 38 H 3.425674 2.182901 8.369145 8.981783 8.455956 39 O 6.463274 7.458192 2.829653 3.250012 4.031864 40 H 6.354505 7.552261 3.667363 4.023654 4.886739 41 H 6.285354 6.294966 2.708402 3.979252 3.065785 16 17 18 19 20 16 C 0.000000 17 C 2.405845 0.000000 18 C 1.390389 1.387550 0.000000 19 H 2.140433 3.861004 3.384557 0.000000 20 H 3.857726 2.139528 3.380560 4.287557 0.000000 21 H 1.082948 3.386989 2.147446 2.463603 4.940654 22 H 3.387850 1.082644 2.145728 4.943644 2.461822 23 H 2.147660 2.144932 1.083101 4.277645 4.273974 24 H 7.974478 7.135001 7.901469 7.642330 5.987105 25 H 7.662909 6.819337 7.452642 7.719303 6.154092 26 C 8.368213 8.355733 8.718887 7.579647 7.558905 27 C 8.620389 8.266264 8.736498 8.185847 7.511163 28 H 5.582029 5.831881 5.342860 6.739929 7.110916 29 H 7.291219 7.063958 7.250290 7.468669 7.073763 30 H 3.163610 3.280186 3.350204 3.403654 3.597320 31 H 9.138847 9.298842 9.568952 8.270418 8.586300 32 H 8.610663 8.499645 8.973362 7.669294 7.448613 33 H 8.731631 8.483942 8.832453 8.445261 7.987500 34 H 6.987282 7.405440 7.455388 6.348481 7.147401 35 H 6.787618 7.262218 7.412776 5.686418 6.652575 36 H 7.268743 7.226261 7.088975 7.973633 7.909517 37 H 3.119524 3.643318 3.007291 4.398568 5.068091 38 H 9.615845 9.123922 9.681475 9.166189 8.225755 39 O 4.600828 5.187575 5.417780 2.898669 4.312935 40 H 5.393065 6.069020 6.278500 3.516260 5.112437 41 H 5.118242 4.446566 5.307066 4.306529 2.658418 21 22 23 24 25 21 H 0.000000 22 H 4.282141 0.000000 23 H 2.473439 2.471860 0.000000 24 H 8.764494 7.361875 8.645316 0.000000 25 H 8.367133 6.944677 8.021222 1.755580 0.000000 26 C 8.894161 8.870389 9.473627 2.900208 3.407486 27 C 9.208418 8.608318 9.400143 2.167082 2.210274 28 H 5.578437 6.015985 5.143709 7.396973 6.001787 29 H 7.712661 7.324461 7.642582 3.873074 2.453482 30 H 3.817827 3.987243 4.090446 4.999444 4.579529 31 H 9.578254 9.845700 10.297517 3.905587 4.285498 32 H 9.210801 9.022405 9.806634 2.782031 3.820494 33 H 9.230430 8.807119 9.398503 3.045713 2.437595 34 H 7.323737 8.019345 8.102405 4.084685 3.834491 35 H 7.212616 7.990470 8.234235 4.059833 4.500062 36 H 7.452743 7.377664 7.136785 6.164156 4.574216 37 H 3.261325 4.115787 3.066904 6.932205 5.995091 38 H 10.241908 9.403978 10.350404 2.404933 2.713868 39 O 5.219988 6.119637 6.466214 7.352762 8.062759 40 H 5.939839 7.003245 7.325907 7.420417 8.261970 41 H 6.076666 5.046684 6.358466 5.930583 6.757793 26 27 28 29 30 26 C 0.000000 27 C 1.527210 0.000000 28 H 7.467178 7.051092 0.000000 29 H 3.715102 2.919153 4.272776 0.000000 30 H 5.396222 5.484163 4.277213 4.291525 0.000000 31 H 1.091084 2.186319 7.962206 4.209210 6.227976 32 H 1.093789 2.154413 8.295444 4.626801 5.750470 33 H 2.148164 1.092721 6.469093 2.232615 5.591922 34 H 2.170880 2.819141 5.737674 2.853954 4.156859 35 H 2.196234 3.416388 6.945349 4.324541 4.230883 36 H 6.052193 5.360598 2.474768 2.453879 4.941953 37 H 7.198230 7.087174 2.478329 4.938601 2.454596 38 H 2.185056 1.091127 7.992277 3.775856 6.483871 39 O 7.524651 8.299330 9.010956 8.560874 4.909943 40 H 7.334950 8.250848 9.520602 8.764665 5.418509 41 H 7.060906 7.442411 8.818115 7.893372 4.630341 31 32 33 34 35 31 H 0.000000 32 H 1.761120 0.000000 33 H 2.465000 3.047914 0.000000 34 H 2.455742 3.061143 2.678427 0.000000 35 H 2.647242 2.450849 3.799064 1.765572 0.000000 36 H 6.414320 7.003770 4.557373 4.652107 6.217067 37 H 7.874976 7.784868 6.853059 5.532095 6.138710 38 H 2.595875 2.474120 1.757983 3.840555 4.293865 39 O 8.273283 7.195961 8.896384 7.070209 5.787604 40 H 8.006479 6.933137 8.889067 7.007153 5.566699 41 H 8.017354 6.627426 8.165247 7.062534 5.956081 36 37 38 39 40 36 H 0.000000 37 H 4.283698 0.000000 38 H 6.163403 8.106990 0.000000 39 O 9.738543 6.757596 9.075440 0.000000 40 H 10.087056 7.365587 8.987857 0.960029 0.000000 41 H 9.275105 6.731194 8.062797 2.577366 3.092713 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3532422 0.1997433 0.1415309 Leave Link 202 at Sat Mar 3 07:42:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.2378933106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027698693 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.2351234412 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 177 GePol: Fraction of low-weight points (<1% of avg) = 5.11% GePol: Cavity surface area = 393.721 Ang**2 GePol: Cavity volume = 495.320 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147166191 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.2204068221 Hartrees. Leave Link 301 at Sat Mar 3 07:42:45 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40963 LenP2D= 88293. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 07:42:48 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:42:48 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000037 0.000051 0.000021 Rot= 1.000000 0.000002 -0.000004 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18717967632 Leave Link 401 at Sat Mar 3 07:42:55 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 5.73D-15 for 1195 267. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-11 for 2392 2370. E= -1403.72506513018 DIIS: error= 9.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72506513018 IErMin= 1 ErrMin= 9.46D-05 ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=9.84D-04 OVMax= 6.75D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -1403.72508167876 Delta-E= -0.000016548581 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72508167876 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.110D+01 Coeff: -0.973D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.09D-04 DE=-1.65D-05 OVMax= 1.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.07D+00 E= -1403.72508246468 Delta-E= -0.000000785917 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72508246468 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-01 0.412D+00 0.639D+00 Coeff: -0.512D-01 0.412D+00 0.639D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=4.67D-05 DE=-7.86D-07 OVMax= 8.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 1.00D+00 1.08D+00 8.32D-01 E= -1403.72508256395 Delta-E= -0.000000099268 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72508256395 IErMin= 4 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.991D-01 0.270D+00 0.827D+00 Coeff: 0.252D-02-0.991D-01 0.270D+00 0.827D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.49D-05 DE=-9.93D-08 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.08D+00 9.88D-01 9.33D-01 E= -1403.72508258670 Delta-E= -0.000000022758 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72508258670 IErMin= 5 ErrMin= 8.37D-07 ErrMax= 8.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.559D-01 0.823D-01 0.321D+00 0.649D+00 Coeff: 0.297D-02-0.559D-01 0.823D-01 0.321D+00 0.649D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=3.21D-06 DE=-2.28D-08 OVMax= 8.30D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.08D+00 1.00D+00 9.71D-01 9.06D-01 E= -1403.72508258769 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72508258769 IErMin= 6 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.105D-01-0.198D-02 0.204D-01 0.284D+00 0.707D+00 Coeff: 0.970D-03-0.105D-01-0.198D-02 0.204D-01 0.284D+00 0.707D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.26D-06 DE=-9.86D-10 OVMax= 4.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.08D+00 1.01D+00 9.78D-01 9.85D-01 CP: 9.60D-01 E= -1403.72508258788 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72508258788 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.389D-02-0.113D-01-0.361D-01 0.113D-01 0.253D+00 Coeff-Com: 0.779D+00 Coeff: -0.558D-04 0.389D-02-0.113D-01-0.361D-01 0.113D-01 0.253D+00 Coeff: 0.779D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.64D-09 MaxDP=5.72D-07 DE=-1.86D-10 OVMax= 1.84D-06 Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1403.72508259 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 KE= 1.398790023081D+03 PE=-6.855379334679D+03 EE= 2.275643822189D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Sat Mar 3 07:54:40 2018, MaxMem= 3087007744 cpu: 8387.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 07:54:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53367864D+02 Leave Link 801 at Sat Mar 3 07:54:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 07:54:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 07:54:41 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 07:54:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 07:54:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40963 LenP2D= 88293. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Sat Mar 3 07:55:02 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 07:55:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:58:53 2018, MaxMem= 3087007744 cpu: 2767.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53149287D+00-3.50999940D-01 4.37066621D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000240030 -0.000116363 0.000165853 2 6 -0.000043435 -0.000013493 0.000063762 3 6 -0.000022152 -0.000015881 0.000027028 4 6 -0.000014342 0.000016323 0.000099245 5 6 0.000026045 0.000011048 0.000027522 6 6 0.000034178 0.000043051 0.000100305 7 6 0.000054635 0.000039328 0.000064665 8 8 -0.000049029 0.000012495 -0.000143474 9 14 -0.000046727 0.000044006 -0.000152128 10 1 -0.000016280 -0.000008460 -0.000005908 11 6 0.000004460 -0.000025358 0.000072009 12 6 -0.000145205 0.000055896 0.000017673 13 6 0.000046587 -0.000013811 -0.000056016 14 6 0.000037201 -0.000018990 -0.000061634 15 6 0.000110345 -0.000047476 -0.000044574 16 6 0.000098728 -0.000051360 -0.000059037 17 6 0.000171357 -0.000079721 -0.000042232 18 6 0.000164132 -0.000086026 -0.000047462 19 1 -0.000000545 0.000001957 -0.000005049 20 1 0.000009820 -0.000003730 -0.000003486 21 1 0.000007872 -0.000004609 -0.000005232 22 1 0.000018070 -0.000010419 -0.000003612 23 1 0.000017516 -0.000009939 -0.000005488 24 1 -0.000016879 0.000002527 0.000003985 25 1 -0.000013734 0.000006475 0.000000614 26 6 -0.000037155 0.000041137 0.000030637 27 6 -0.000082099 0.000108077 -0.000008280 28 1 0.000007680 0.000005010 0.000004430 29 1 -0.000004701 -0.000003126 0.000000157 30 1 -0.000002060 0.000001563 0.000012065 31 1 0.000000160 0.000008126 0.000002065 32 1 -0.000006781 -0.000000407 0.000005467 33 1 -0.000003098 0.000013781 -0.000004106 34 1 0.000005290 0.000002647 0.000003441 35 1 0.000004557 -0.000006039 0.000009632 36 1 0.000002903 0.000000886 -0.000000421 37 1 0.000005475 0.000005508 0.000010592 38 1 -0.000013161 0.000012219 -0.000001955 39 8 -0.000062669 0.000076691 -0.000065110 40 1 -0.000005527 0.000004049 -0.000002360 41 1 -0.000001405 0.000002407 -0.000003586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240030 RMS 0.000055449 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:58:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 300 Point Number: 202 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.706198 -0.329414 -1.098678 2 6 1.811741 -0.432287 0.727601 3 6 2.991959 -0.724805 1.413850 4 6 0.644420 -0.226746 1.460871 5 6 3.003114 -0.815935 2.796612 6 6 0.651720 -0.329199 2.847020 7 6 1.829563 -0.621839 3.516119 8 8 -1.427154 -0.243982 -2.272060 9 14 -2.669775 0.716649 -1.822490 10 1 -0.521804 -0.048376 -1.978387 11 6 2.088973 -2.077690 -1.634766 12 6 3.388002 0.286520 -1.623395 13 6 -2.710825 1.059396 0.004609 14 6 -3.163648 0.098405 0.913925 15 6 -2.230675 2.270420 0.505948 16 6 -3.134003 0.340365 2.279581 17 6 -2.195149 2.517752 1.872604 18 6 -2.647932 1.551418 2.759442 19 1 -3.548477 -0.846717 0.547386 20 1 -1.881276 3.035995 -0.179343 21 1 -3.491357 -0.412029 2.971663 22 1 -1.818708 3.462270 2.244485 23 1 -2.625457 1.741850 3.825435 24 1 3.236069 0.946008 -2.479376 25 1 3.846535 0.882925 -0.834562 26 6 3.244302 -1.950311 -2.629291 27 6 4.218333 -0.934250 -2.036623 28 1 1.837737 -0.696102 4.596170 29 1 3.913294 -0.884221 0.866118 30 1 -0.281369 0.018514 0.950176 31 1 3.718703 -2.915028 -2.815649 32 1 2.869076 -1.579328 -3.587389 33 1 4.704898 -1.374777 -1.162992 34 1 2.391097 -2.663930 -0.765019 35 1 1.206078 -2.545775 -2.068482 36 1 3.926931 -1.040123 3.315001 37 1 -0.266914 -0.171249 3.397384 38 1 5.005349 -0.661672 -2.741509 39 8 -4.037052 -0.099178 -2.210287 40 1 -3.980124 -0.720421 -2.939993 41 1 -2.597200 2.014888 -2.527103 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 23.44449 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. Point Number203 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:58:53 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.703279 -0.330779 -1.096684 2 6 0 1.810392 -0.432700 0.729551 3 6 0 2.991253 -0.725325 1.414678 4 6 0 0.643968 -0.226177 1.463963 5 6 0 3.003921 -0.815630 2.797470 6 6 0 0.652796 -0.327823 2.850175 7 6 0 1.831235 -0.620599 3.518146 8 8 0 -1.428545 -0.243740 -2.275504 9 14 0 -2.670376 0.717234 -1.824507 10 1 0 -0.523553 -0.050499 -1.979103 11 6 0 2.089069 -2.078425 -1.632544 12 6 0 3.383538 0.288279 -1.622809 13 6 0 -2.709425 1.058897 0.002848 14 6 0 -3.162485 0.097825 0.911953 15 6 0 -2.227209 2.268961 0.504535 16 6 0 -3.130965 0.338717 2.277761 17 6 0 -2.189820 2.515233 1.871331 18 6 0 -2.642802 1.548789 2.757959 19 1 0 -3.548903 -0.846538 0.545135 20 1 0 -1.877600 3.034588 -0.180592 21 1 0 -3.488467 -0.413744 2.969692 22 1 0 -1.811771 3.458993 2.243505 23 1 0 -2.618855 1.738395 3.824070 24 1 0 3.229671 0.947636 -2.478540 25 1 0 3.841662 0.885353 -0.834246 26 6 0 3.243103 -1.949019 -2.628308 27 6 0 4.215777 -0.930904 -2.036911 28 1 0 1.840547 -0.694250 4.598231 29 1 0 3.911889 -0.885515 0.865982 30 1 0 -0.282288 0.019263 0.954186 31 1 0 3.719201 -2.912853 -2.814910 32 1 0 2.866151 -1.579022 -3.586105 33 1 0 4.704298 -1.370322 -1.163820 34 1 0 2.393325 -2.663764 -0.762930 35 1 0 1.206674 -2.548443 -2.065192 36 1 0 3.928210 -1.039916 3.314974 37 1 0 -0.265148 -0.169112 3.401473 38 1 0 5.001401 -0.656836 -2.742775 39 8 0 -4.038506 -0.097430 -2.211788 40 1 0 -3.982214 -0.719149 -2.941137 41 1 0 -2.597805 2.015823 -2.528456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832211 0.000000 3 C 2.849822 1.396232 0.000000 4 C 2.773084 1.393756 2.400276 0.000000 5 C 4.134149 2.418147 1.385795 2.774000 0.000000 6 C 4.084265 2.418278 2.772551 1.389961 2.401775 7 C 4.625692 2.794995 2.404409 2.405169 1.390182 8 O 3.347463 4.422304 5.777887 4.275422 6.760834 9 Si 4.555975 5.284206 6.680370 4.763290 7.477298 10 H 2.411639 3.595857 4.932242 3.639873 5.986999 11 C 1.868220 2.892329 3.454039 3.886837 4.696449 12 C 1.866363 2.920308 3.226082 4.159094 4.571825 13 C 4.755221 4.814738 6.137951 3.877050 6.630693 14 C 5.281476 5.004421 6.228869 3.859893 6.512614 15 C 4.977076 4.863314 6.084937 3.922993 6.491300 16 C 5.933382 5.235365 6.273648 3.902754 6.264140 17 C 5.662607 5.098594 6.128072 3.963790 6.239177 18 C 6.105691 5.279363 6.222425 3.953200 6.121889 19 H 5.526933 5.378411 6.598821 4.336964 6.929175 20 H 4.998761 5.143124 6.355121 4.437956 6.893641 21 H 6.595189 5.752955 6.670976 4.402206 6.507095 22 H 6.154251 5.527874 6.423745 4.496533 6.462985 23 H 6.868489 5.823051 6.583950 4.480587 6.260397 24 H 2.423580 3.769818 4.244148 4.858706 5.567437 25 H 2.473971 2.882496 2.893983 4.091761 4.096891 26 C 2.708437 3.953113 4.231618 5.144936 5.548048 27 C 2.748968 3.699649 3.668132 5.050800 4.985291 28 H 5.708153 3.877628 3.385276 3.387407 2.147303 29 H 3.006285 2.154054 1.083651 3.386978 2.135400 30 H 2.875948 2.152682 3.388589 1.085386 3.859264 31 H 3.699101 4.728416 4.817116 5.914731 6.033969 32 H 3.017880 4.588417 5.074671 5.680799 6.430535 33 H 3.176676 3.583111 3.162151 4.969969 4.346353 34 H 2.455682 2.746808 2.976078 3.736460 4.057692 35 H 2.470356 3.556885 4.314856 4.261982 5.466097 36 H 4.991585 3.396804 2.141957 3.856768 1.082785 37 H 4.912663 3.393599 3.854981 2.140956 3.386683 38 H 3.700478 4.721210 4.618420 6.072013 5.891473 39 O 5.853717 6.555417 7.934925 5.954266 8.672039 40 H 5.989797 6.863693 8.222068 6.406987 9.041405 41 H 5.104491 6.003505 7.368838 5.610264 8.231765 6 7 8 9 10 6 C 0.000000 7 C 1.385864 0.000000 8 O 5.532778 6.658420 0.000000 9 Si 5.829945 7.113243 1.633712 0.000000 10 H 4.978216 6.007477 0.971702 2.285205 0.000000 11 C 5.022176 5.359230 4.019088 5.523121 3.325414 12 C 5.276752 5.446569 4.885201 6.072442 3.937903 13 C 4.618960 5.982943 2.920344 1.859432 3.152289 14 C 4.300494 5.678522 3.644599 2.848517 3.917163 15 C 4.532079 5.822574 3.831468 2.833494 3.801421 16 C 3.884428 5.204063 4.895887 4.145361 5.007093 17 C 4.137822 5.358574 5.038622 4.137989 4.917852 18 C 3.793566 5.030023 5.479355 4.657385 5.430350 19 H 4.820430 6.151075 3.579844 2.971934 4.019726 20 H 5.185968 6.387214 3.916343 2.949759 3.819143 21 H 4.143878 5.351899 5.637753 4.993268 5.780418 22 H 4.558740 5.615983 5.854787 4.980278 5.639721 23 H 3.990167 5.045963 6.523074 5.740370 6.423959 24 H 6.054938 6.354150 4.812439 5.940656 3.915661 25 H 5.021515 5.025238 5.579171 6.589045 4.608863 26 C 6.273096 6.444918 4.985653 6.536378 4.267733 27 C 6.078005 6.053180 5.691000 7.083825 4.820758 28 H 2.144929 1.082633 7.624838 7.974476 7.018882 29 H 3.856129 3.381313 6.229048 7.289290 5.335252 30 H 2.142341 3.383828 3.437146 3.729780 2.944021 31 H 6.941066 6.994744 5.823608 7.415195 5.185808 32 H 6.920270 7.242928 4.684556 6.247332 4.050794 33 H 5.797726 5.544130 6.333781 7.692867 5.453168 34 H 4.641183 4.776827 4.769810 6.180547 4.100782 35 H 5.422062 5.939723 3.507173 5.074848 3.039871 36 H 3.383999 2.148118 7.783454 8.546530 6.987445 37 H 1.082470 2.147620 5.795441 5.820790 5.388084 38 H 7.092228 7.017862 6.460124 7.847767 5.610344 39 O 6.905423 8.219471 2.614836 1.638733 3.522959 40 H 7.428038 8.690698 2.681475 2.242984 3.651703 41 H 6.707365 7.945345 2.556713 1.478900 2.978925 11 12 13 14 15 11 C 0.000000 12 C 2.697598 0.000000 13 C 5.961782 6.353016 0.000000 14 C 6.228110 7.022229 1.398354 0.000000 15 C 6.488230 6.318954 1.395878 2.398866 0.000000 16 C 6.955704 7.593137 2.423135 1.387247 2.772534 17 C 7.189418 6.944829 2.425311 2.776750 1.389309 18 C 7.404310 7.556241 2.799119 2.404809 2.401933 19 H 6.168189 7.351634 2.151622 1.084295 3.384502 20 H 6.632159 6.107518 2.151496 3.386614 1.085270 21 H 7.420286 8.295080 3.402608 2.145287 3.855473 22 H 7.804057 7.210620 3.403937 3.859392 2.147739 23 H 8.155201 8.234078 3.882223 3.386359 3.384405 24 H 3.342713 1.091193 6.437587 7.285415 6.357843 25 H 3.534522 1.090049 6.606632 7.261369 6.366938 26 C 1.529734 2.456879 7.169598 7.599643 7.584878 27 C 2.450144 1.533138 7.488548 8.012043 7.629558 28 H 6.387508 6.484405 6.700247 6.264691 6.487342 29 H 3.314867 2.801968 6.954678 7.142538 6.911577 30 H 4.088374 4.489048 2.806577 2.881578 3.007664 31 H 2.179814 3.432349 8.064849 8.385183 8.557436 32 H 2.160940 2.758448 7.136263 7.706413 7.581730 33 H 2.749643 2.169340 7.888315 8.267440 8.004597 34 H 1.091524 3.230243 6.362600 6.426402 6.876597 35 H 1.089367 3.602975 5.711875 5.912332 6.449994 36 H 5.379487 5.142224 7.709306 7.572775 7.532358 37 H 5.876151 6.226197 4.362700 3.829299 4.264520 38 H 3.425669 2.182899 8.362956 8.976391 8.447374 39 O 6.465836 7.455361 2.829870 3.250122 4.032247 40 H 6.357713 7.550311 3.667218 4.023146 4.886870 41 H 6.287472 6.291348 2.708444 3.979195 3.066016 16 17 18 19 20 16 C 0.000000 17 C 2.405859 0.000000 18 C 1.390384 1.387557 0.000000 19 H 2.140443 3.861011 3.384554 0.000000 20 H 3.857737 2.139532 3.380564 4.287548 0.000000 21 H 1.082947 3.387002 2.147445 2.463623 4.940665 22 H 3.387856 1.082644 2.145729 4.943651 2.461848 23 H 2.147656 2.144933 1.083105 4.277649 4.273978 24 H 7.965605 7.123876 7.891023 7.636146 5.976634 25 H 7.655124 6.808482 7.442604 7.715088 6.144626 26 C 8.362535 8.348230 8.711510 7.577437 7.553096 27 C 8.614113 8.257233 8.728102 8.183173 7.503352 28 H 5.582789 5.829290 5.340248 6.745143 7.110977 29 H 7.286540 7.057384 7.243576 7.467789 7.069704 30 H 3.157350 3.272567 3.341418 3.404072 3.595125 31 H 9.134155 9.292013 9.562333 8.269516 8.581135 32 H 8.603956 8.491724 8.965429 7.665285 7.442183 33 H 8.726777 8.475762 8.825046 8.444536 7.980686 34 H 6.984159 7.400443 7.450157 6.350072 7.145008 35 H 6.783217 7.257630 7.407331 5.685578 6.650917 36 H 7.266939 7.221737 7.084480 7.976003 7.907464 37 H 3.119860 3.640248 3.003087 4.404614 5.069012 38 H 9.608969 9.114037 9.672471 9.162644 8.216572 39 O 4.601076 5.188016 5.418156 2.898534 4.313330 40 H 5.392643 6.069081 6.278317 3.515406 5.112783 41 H 5.118267 4.446795 5.307196 4.306351 2.658767 21 22 23 24 25 21 H 0.000000 22 H 4.282143 0.000000 23 H 2.473437 2.471847 0.000000 24 H 8.756138 7.349881 8.634433 0.000000 25 H 8.359927 6.932349 8.010360 1.755595 0.000000 26 C 8.888684 8.861879 9.465345 2.900556 3.407432 27 C 9.202657 8.597935 9.390871 2.167108 2.210239 28 H 5.579356 6.011121 5.138419 7.396359 6.000950 29 H 7.708011 7.316598 7.634514 3.874492 2.455948 30 H 3.811737 3.979120 4.080587 4.997934 4.577725 31 H 9.573800 9.837664 10.289855 3.905914 4.285370 32 H 9.204212 9.013817 9.798022 2.782597 3.820666 33 H 9.226178 8.797232 9.389981 3.045643 2.437382 34 H 7.320555 8.013091 8.095772 4.084728 3.833927 35 H 7.207727 7.985308 8.227700 4.060288 4.499927 36 H 7.451068 7.371269 7.130375 6.164667 4.574951 37 H 3.261298 4.110483 3.058939 6.930760 5.993254 38 H 10.235684 9.392675 10.340643 2.404825 2.714006 39 O 5.220185 6.120142 6.466625 7.347770 8.059810 40 H 5.939272 7.003442 7.325728 7.416431 8.259930 41 H 6.076652 5.046999 6.358616 5.924777 6.753891 26 27 28 29 30 26 C 0.000000 27 C 1.527220 0.000000 28 H 7.467561 7.051442 0.000000 29 H 3.713270 2.919109 4.272788 0.000000 30 H 5.397850 5.484713 4.277218 4.291565 0.000000 31 H 1.091085 2.186319 7.962801 4.206685 6.230193 32 H 1.093785 2.154425 8.295664 4.625537 5.751646 33 H 2.148186 1.092716 6.469882 2.232274 5.593115 34 H 2.170857 2.819071 5.738170 2.849834 4.160051 35 H 2.196236 3.416421 6.945576 4.321492 4.234001 36 H 6.051317 5.360714 2.474787 2.453908 4.942011 37 H 7.199594 7.087668 2.478296 4.938582 2.454586 38 H 2.185052 1.091129 7.992669 3.776567 6.483981 39 O 7.524873 8.298099 9.016419 8.561690 4.913877 40 H 7.335915 8.250425 9.526134 8.765768 5.422937 41 H 7.060180 7.439739 8.822308 7.894054 4.634292 31 32 33 34 35 31 H 0.000000 32 H 1.761119 0.000000 33 H 2.464937 3.047918 0.000000 34 H 2.455731 3.061135 2.678488 0.000000 35 H 2.647199 2.450881 3.799186 1.765596 0.000000 36 H 6.413038 7.003106 4.557529 4.649951 6.215190 37 H 7.876965 7.785829 6.854211 5.534711 6.141002 38 H 2.595930 2.474050 1.757962 3.840521 4.293862 39 O 8.274804 7.194314 8.896916 7.074865 5.791448 40 H 8.008749 6.932205 8.890352 7.012390 5.571189 41 H 8.017385 6.625432 8.163878 7.065904 5.959966 36 37 38 39 40 36 H 0.000000 37 H 4.283694 0.000000 38 H 6.163993 8.107170 0.000000 39 O 9.741763 6.764028 9.072751 0.000000 40 H 10.090422 7.372098 8.986021 0.960028 0.000000 41 H 9.277504 6.736415 8.058348 2.577157 3.093051 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3530133 0.1999755 0.1416038 Leave Link 202 at Sat Mar 3 07:58:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.4280427428 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027704710 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.4252722718 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.65D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 179 GePol: Fraction of low-weight points (<1% of avg) = 5.16% GePol: Cavity surface area = 393.654 Ang**2 GePol: Cavity volume = 495.304 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147131421 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.4105591297 Hartrees. Leave Link 301 at Sat Mar 3 07:58:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40972 LenP2D= 88324. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 07:58:56 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:58:57 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000036 0.000050 0.000020 Rot= 1.000000 0.000001 -0.000005 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18715910443 Leave Link 401 at Sat Mar 3 07:59:04 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2050 1768. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-12 for 870 869. E= -1403.72508450117 DIIS: error= 9.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72508450117 IErMin= 1 ErrMin= 9.48D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.00D-03 OVMax= 6.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1403.72510101505 Delta-E= -0.000016513874 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72510101505 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-01 0.110D+01 Coeff: -0.978D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.08D-04 DE=-1.65D-05 OVMax= 1.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.07D+00 E= -1403.72510180755 Delta-E= -0.000000792501 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72510180755 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.402D+00 0.648D+00 Coeff: -0.502D-01 0.402D+00 0.648D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=4.61D-05 DE=-7.93D-07 OVMax= 8.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.08D+00 8.40D-01 E= -1403.72510190138 Delta-E= -0.000000093834 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72510190138 IErMin= 4 ErrMin= 5.51D-06 ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.100D+00 0.281D+00 0.817D+00 Coeff: 0.259D-02-0.100D+00 0.281D+00 0.817D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.51D-05 DE=-9.38D-08 OVMax= 2.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 9.97D-01 9.22D-01 E= -1403.72510192447 Delta-E= -0.000000023092 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72510192447 IErMin= 5 ErrMin= 7.98D-07 ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.551D-01 0.833D-01 0.309D+00 0.660D+00 Coeff: 0.294D-02-0.551D-01 0.833D-01 0.309D+00 0.660D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=3.21D-06 DE=-2.31D-08 OVMax= 7.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 1.00D+00 1.08D+00 1.01D+00 9.60D-01 9.10D-01 E= -1403.72510192537 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72510192537 IErMin= 6 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 9.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-03-0.104D-01-0.214D-02 0.196D-01 0.291D+00 0.701D+00 Coeff: 0.964D-03-0.104D-01-0.214D-02 0.196D-01 0.291D+00 0.701D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.23D-06 DE=-8.95D-10 OVMax= 4.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.02D+00 9.66D-01 9.87D-01 CP: 9.56D-01 E= -1403.72510192554 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72510192554 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-04 0.394D-02-0.118D-01-0.355D-01 0.116D-01 0.252D+00 Coeff-Com: 0.780D+00 Coeff: -0.599D-04 0.394D-02-0.118D-01-0.355D-01 0.116D-01 0.252D+00 Coeff: 0.780D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=5.54D-07 DE=-1.76D-10 OVMax= 1.78D-06 Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1403.72510193 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.398790014820D+03 PE=-6.855758717582D+03 EE= 2.275833041706D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Sat Mar 3 08:10:50 2018, MaxMem= 3087007744 cpu: 8395.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:10:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.53783345D+02 Leave Link 801 at Sat Mar 3 08:10:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:10:50 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:10:51 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40972 LenP2D= 88324. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 373 Leave Link 701 at Sat Mar 3 08:11:11 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:11:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:15:02 2018, MaxMem= 3087007744 cpu: 2772.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53258388D+00-3.51746315D-01 4.39453042D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000241842 -0.000113214 0.000166822 2 6 -0.000044478 -0.000012720 0.000064640 3 6 -0.000023492 -0.000018064 0.000027562 4 6 -0.000013482 0.000019677 0.000100512 5 6 0.000024793 0.000008852 0.000027092 6 6 0.000034684 0.000046572 0.000101378 7 6 0.000054609 0.000040220 0.000065223 8 8 -0.000048207 0.000014556 -0.000145389 9 14 -0.000045312 0.000043541 -0.000152475 10 1 -0.000015857 -0.000008101 -0.000005912 11 6 0.000002660 -0.000023943 0.000072568 12 6 -0.000144878 0.000055553 0.000018471 13 6 0.000046659 -0.000014206 -0.000056115 14 6 0.000037432 -0.000019083 -0.000062084 15 6 0.000112067 -0.000049007 -0.000044693 16 6 0.000098885 -0.000052016 -0.000060151 17 6 0.000173753 -0.000082134 -0.000042821 18 6 0.000165942 -0.000088114 -0.000048390 19 1 -0.000000588 0.000002206 -0.000005040 20 1 0.000010067 -0.000004007 -0.000003361 21 1 0.000007864 -0.000004639 -0.000005351 22 1 0.000018354 -0.000010737 -0.000003709 23 1 0.000017729 -0.000010170 -0.000005471 24 1 -0.000016960 0.000002809 0.000003928 25 1 -0.000013642 0.000006347 0.000000744 26 6 -0.000040000 0.000041830 0.000030695 27 6 -0.000083675 0.000107365 -0.000009228 28 1 0.000007751 0.000005091 0.000004592 29 1 -0.000004983 -0.000003511 0.000000251 30 1 -0.000001445 0.000001705 0.000012248 31 1 0.000000115 0.000007955 0.000001821 32 1 -0.000007129 -0.000000255 0.000005509 33 1 -0.000003256 0.000013750 -0.000004462 34 1 0.000005033 0.000002533 0.000003309 35 1 0.000004495 -0.000005607 0.000009751 36 1 0.000002846 0.000000506 -0.000000348 37 1 0.000005698 0.000005978 0.000010481 38 1 -0.000013269 0.000012056 -0.000001932 39 8 -0.000061674 0.000074197 -0.000064431 40 1 -0.000005602 0.000003895 -0.000002601 41 1 -0.000001664 0.000002336 -0.000003630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241842 RMS 0.000055826 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:15:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 300 Point Number: 203 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.703279 -0.330779 -1.096684 2 6 1.810392 -0.432700 0.729551 3 6 2.991253 -0.725325 1.414678 4 6 0.643968 -0.226177 1.463963 5 6 3.003921 -0.815630 2.797470 6 6 0.652796 -0.327823 2.850175 7 6 1.831235 -0.620599 3.518146 8 8 -1.428545 -0.243740 -2.275504 9 14 -2.670376 0.717234 -1.824507 10 1 -0.523553 -0.050499 -1.979103 11 6 2.089069 -2.078425 -1.632544 12 6 3.383538 0.288279 -1.622809 13 6 -2.709425 1.058897 0.002848 14 6 -3.162485 0.097825 0.911953 15 6 -2.227209 2.268961 0.504535 16 6 -3.130965 0.338717 2.277761 17 6 -2.189820 2.515233 1.871331 18 6 -2.642802 1.548789 2.757959 19 1 -3.548903 -0.846538 0.545135 20 1 -1.877600 3.034588 -0.180592 21 1 -3.488467 -0.413744 2.969692 22 1 -1.811771 3.458993 2.243505 23 1 -2.618855 1.738395 3.824070 24 1 3.229671 0.947636 -2.478540 25 1 3.841662 0.885353 -0.834246 26 6 3.243103 -1.949019 -2.628308 27 6 4.215777 -0.930904 -2.036911 28 1 1.840547 -0.694250 4.598231 29 1 3.911889 -0.885515 0.865982 30 1 -0.282288 0.019263 0.954186 31 1 3.719201 -2.912853 -2.814910 32 1 2.866151 -1.579022 -3.586105 33 1 4.704298 -1.370322 -1.163820 34 1 2.393325 -2.663764 -0.762930 35 1 1.206674 -2.548443 -2.065192 36 1 3.928210 -1.039916 3.314974 37 1 -0.265148 -0.169112 3.401473 38 1 5.001401 -0.656836 -2.742775 39 8 -4.038506 -0.097430 -2.211788 40 1 -3.982214 -0.719149 -2.941137 41 1 -2.597805 2.015823 -2.528456 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 23.56095 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. Point Number204 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:15:02 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.700370 -0.332096 -1.094687 2 6 0 1.809037 -0.433090 0.731504 3 6 0 2.990521 -0.725907 1.415507 4 6 0 0.643529 -0.225512 1.467061 5 6 0 3.004697 -0.815395 2.798325 6 6 0 0.653879 -0.326350 2.853333 7 6 0 1.832893 -0.619343 3.520174 8 8 0 -1.429891 -0.243450 -2.278963 9 14 0 -2.670968 0.717808 -1.826519 10 1 0 -0.525271 -0.052541 -1.979861 11 6 0 2.089106 -2.079117 -1.630333 12 6 0 3.379106 0.290017 -1.622203 13 6 0 -2.708019 1.058383 0.001089 14 6 0 -3.161337 0.097237 0.909977 15 6 0 -2.223717 2.267473 0.503126 16 6 0 -3.127944 0.337053 2.275934 17 6 0 -2.184459 2.512673 1.870060 18 6 0 -2.637661 1.546126 2.756472 19 1 0 -3.549362 -0.846355 0.542877 20 1 0 -1.873879 3.033147 -0.181833 21 1 0 -3.485612 -0.415472 2.967709 22 1 0 -1.804780 3.455662 2.242529 23 1 0 -2.612241 1.734898 3.822700 24 1 0 3.223335 0.949273 -2.477663 25 1 0 3.836849 0.887716 -0.833895 26 6 0 3.241832 -1.947719 -2.627346 27 6 0 4.213193 -0.927604 -2.037216 28 1 0 1.843344 -0.692383 4.600291 29 1 0 3.910444 -0.886935 0.865845 30 1 0 -0.283182 0.020160 0.958210 31 1 0 3.719583 -2.910683 -2.814221 32 1 0 2.863158 -1.578678 -3.584828 33 1 0 4.703661 -1.365943 -1.164681 34 1 0 2.395480 -2.663570 -0.760862 35 1 0 1.207195 -2.551028 -2.061908 36 1 0 3.929442 -1.039846 3.314941 37 1 0 -0.263363 -0.166813 3.405564 38 1 0 4.997424 -0.652069 -2.744060 39 8 0 -4.039923 -0.095752 -2.213259 40 1 0 -3.984274 -0.717900 -2.942289 41 1 0 -2.598460 2.016749 -2.529808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832208 0.000000 3 C 2.849676 1.396247 0.000000 4 C 2.773234 1.393750 2.400297 0.000000 5 C 4.134053 2.418162 1.385783 2.774048 0.000000 6 C 4.084365 2.418251 2.772523 1.389974 2.401778 7 C 4.625691 2.794984 2.404388 2.405195 1.390189 8 O 3.347969 4.426006 5.781169 4.281599 6.765467 9 Si 4.554829 5.285688 6.681879 4.766908 7.480179 10 H 2.411464 3.597960 4.933836 3.643800 5.989465 11 C 1.868184 2.892425 3.452661 3.888366 4.695563 12 C 1.866401 2.920264 3.226574 4.158449 4.572000 13 C 4.750584 4.812670 6.136581 3.876898 6.631041 14 C 5.276287 5.001772 6.227237 3.858953 6.512967 15 C 4.970837 4.858837 6.081203 3.919852 6.489093 16 C 5.926337 5.229930 6.269437 3.898047 6.261815 17 C 5.654585 5.091349 6.121718 3.956966 6.234185 18 C 6.097349 5.271709 6.215847 3.945566 6.116759 19 H 5.523202 5.377621 6.598944 4.338190 6.931356 20 H 4.993338 5.139344 6.351721 4.435657 6.891526 21 H 6.588203 5.747541 6.666783 4.397481 6.504825 22 H 6.145746 5.519534 6.415948 4.488497 6.456153 23 H 6.859430 5.814066 6.575796 4.471274 6.253267 24 H 2.423624 3.769605 4.244667 4.857609 5.567576 25 H 2.473964 2.882191 2.894798 4.090350 4.097082 26 C 2.708392 3.953338 4.230915 5.146003 5.547639 27 C 2.749049 3.700044 3.668365 5.051276 4.985530 28 H 5.708154 3.877618 3.385261 3.387426 2.147313 29 H 3.005987 2.154050 1.083659 3.386986 2.135410 30 H 2.876273 2.152722 3.388638 1.085393 3.859317 31 H 3.699071 4.728723 4.816157 5.916217 6.033404 32 H 3.017755 4.588493 5.074129 5.681495 6.430185 33 H 3.177026 3.583933 3.162572 4.971047 4.346837 34 H 2.455685 2.747019 2.974087 3.738595 4.056440 35 H 2.470303 3.556829 4.313204 4.263727 5.464915 36 H 4.991442 3.396824 2.141957 3.856815 1.082785 37 H 4.912823 3.393573 3.854955 2.140957 3.386682 38 H 3.700457 4.721579 4.618994 6.072223 5.892000 39 O 5.853035 6.557116 7.936761 5.957878 8.675283 40 H 5.989796 6.865882 8.224246 6.411036 9.044882 41 H 5.104565 6.005323 7.370507 5.613661 8.234405 6 7 8 9 10 6 C 0.000000 7 C 1.385855 0.000000 8 O 5.539805 6.664611 0.000000 9 Si 5.834886 7.117575 1.633706 0.000000 10 H 4.982483 6.011039 0.971723 2.284943 0.000000 11 C 5.023478 5.359506 4.021657 5.524453 3.326281 12 C 5.276096 5.446260 4.882865 6.068620 3.935661 13 C 4.621163 5.984865 2.920107 1.859440 3.150033 14 C 4.302550 5.680577 3.644628 2.848506 3.914389 15 C 4.531220 5.821716 3.830785 2.833504 3.799001 16 C 3.882742 5.203147 4.895657 4.145350 5.003747 17 C 4.133164 5.354580 5.037855 4.137986 4.914786 18 C 3.788112 5.025769 5.478769 4.657363 5.426858 19 H 4.824505 6.155039 3.580284 2.971905 4.017396 20 H 5.185366 6.386368 3.915504 2.949770 3.817476 21 H 4.142030 5.351007 5.637655 4.993255 5.777005 22 H 4.552110 5.609876 5.853876 4.980289 5.636773 23 H 3.981955 5.039166 6.522432 5.740349 6.420289 24 H 6.053828 6.353576 4.807762 5.934676 3.911967 25 H 5.020050 5.024438 5.577303 6.585276 4.607105 26 C 6.274088 6.445284 4.985068 6.535103 4.266381 27 C 6.078461 6.053547 5.689543 7.081204 4.818928 28 H 2.144917 1.082635 7.631497 7.979445 7.022687 29 H 3.856109 3.381314 6.230815 7.289650 5.335712 30 H 2.142346 3.383844 3.444375 3.734026 2.948924 31 H 6.942513 6.995312 5.823892 7.414894 5.184971 32 H 6.920922 7.243122 4.681707 6.244361 4.048020 33 H 5.798786 5.544959 6.334198 7.691891 5.452639 34 H 4.643078 4.777304 4.774418 6.183707 4.102952 35 H 5.423555 5.939911 3.510876 5.077484 3.041481 36 H 3.384002 2.148129 7.787712 8.549232 6.989576 37 H 1.082472 2.147605 5.803491 5.826990 5.393001 38 H 7.092481 7.018258 6.457063 7.843640 5.607459 39 O 6.910522 8.224133 2.615034 1.638745 3.522658 40 H 7.433372 8.695549 2.681414 2.242983 3.651530 41 H 6.711635 7.949098 2.556751 1.478891 2.980355 11 12 13 14 15 11 C 0.000000 12 C 2.697585 0.000000 13 C 5.959686 6.346539 0.000000 14 C 6.225499 7.016160 1.398347 0.000000 15 C 6.484206 6.310228 1.395883 2.398871 0.000000 16 C 6.950857 7.585472 2.423133 1.387251 2.772544 17 C 7.183359 6.934649 2.425309 2.776757 1.389307 18 C 7.397890 7.546661 2.799103 2.404799 2.401929 19 H 6.167241 7.347284 2.151608 1.084293 3.384500 20 H 6.628623 6.098630 2.151498 3.386615 1.085270 21 H 7.415335 8.287905 3.402607 2.145294 3.855483 22 H 7.797126 7.199315 3.403945 3.859398 2.147749 23 H 8.147696 8.223801 3.882211 3.386354 3.384400 24 H 3.342991 1.091189 6.429392 7.277782 6.347687 25 H 3.534263 1.090047 6.600123 7.255381 6.357815 26 C 1.529732 2.456953 7.165616 7.595728 7.578913 27 C 2.450160 1.533146 7.483449 8.007493 7.622051 28 H 6.387809 6.484066 6.703189 6.268074 6.487564 29 H 3.312020 2.803198 6.952418 7.140072 6.907226 30 H 4.090876 4.488174 2.806034 2.879591 3.003863 31 H 2.179805 3.432392 8.061857 8.382380 8.552245 32 H 2.160937 2.758644 7.130982 7.701072 7.574994 33 H 2.749790 2.169326 7.884756 8.264580 7.998240 34 H 1.091527 3.230032 6.362327 6.425883 6.873851 35 H 1.089369 3.603065 5.710754 5.910117 6.447364 36 H 5.377979 5.142645 7.709739 7.573372 7.530340 37 H 5.878033 6.225329 4.366681 3.833527 4.265312 38 H 3.425664 2.182898 8.356755 8.971000 8.438769 39 O 6.468271 7.452527 2.830076 3.250194 4.032640 40 H 6.360824 7.548370 3.667081 4.022640 4.887013 41 H 6.289550 6.287818 2.708488 3.979130 3.066265 16 17 18 19 20 16 C 0.000000 17 C 2.405872 0.000000 18 C 1.390378 1.387564 0.000000 19 H 2.140452 3.861016 3.384548 0.000000 20 H 3.857748 2.139536 3.380566 4.287538 0.000000 21 H 1.082947 3.387015 2.147442 2.463643 4.940675 22 H 3.387861 1.082643 2.145729 4.943655 2.461874 23 H 2.147652 2.144933 1.083108 4.277652 4.273981 24 H 7.956774 7.112746 7.880589 7.630030 5.966151 25 H 7.647392 6.797647 7.432598 7.710941 6.135183 26 C 8.356817 8.340647 8.704074 7.575199 7.547189 27 C 8.607840 8.248167 8.719690 8.180510 7.495495 28 H 5.583554 5.826641 5.337602 6.750377 7.110979 29 H 7.281854 7.050789 7.236846 7.466904 7.065625 30 H 3.151109 3.264804 3.332550 3.404597 3.592785 31 H 9.129409 9.285095 9.555644 8.268562 8.575862 32 H 8.597201 8.483713 8.957427 7.661244 7.435646 33 H 8.721930 8.467556 8.817629 8.443820 7.973833 34 H 6.980980 7.395342 7.444843 6.351626 7.142498 35 H 6.778740 7.252914 7.401782 5.684686 6.649114 36 H 7.265128 7.217192 7.079971 7.978364 7.905392 37 H 3.120220 3.637036 2.998795 4.410731 5.069805 38 H 9.602100 9.104128 9.663459 9.159108 8.207353 39 O 4.601291 5.188460 5.418517 2.898334 4.313751 40 H 5.392224 6.069155 6.278142 3.514546 5.113144 41 H 5.118290 4.447041 5.307333 4.306155 2.659149 21 22 23 24 25 21 H 0.000000 22 H 4.282144 0.000000 23 H 2.473435 2.471834 0.000000 24 H 8.747833 7.337857 8.623557 0.000000 25 H 8.352780 6.920022 7.999523 1.755609 0.000000 26 C 8.883183 8.853276 9.457005 2.900915 3.407375 27 C 9.196910 8.587504 9.381583 2.167136 2.210204 28 H 5.580302 6.006174 5.133087 7.395731 6.000096 29 H 7.703360 7.308706 7.626429 3.875928 2.458437 30 H 3.805709 3.970820 4.070645 4.996412 4.575910 31 H 9.569307 9.829530 10.282128 3.906250 4.285240 32 H 9.197591 9.005127 9.789344 2.783177 3.820838 33 H 9.221943 8.787306 9.381450 3.045572 2.437162 34 H 7.317338 8.006718 8.089057 4.084774 3.833342 35 H 7.202784 7.980006 8.221063 4.060761 4.499784 36 H 7.449392 7.364846 7.123949 6.165180 4.575686 37 H 3.261355 4.104990 3.050859 6.929291 5.991392 38 H 10.229477 9.381338 10.330874 2.404715 2.714149 39 O 5.220337 6.120658 6.467021 7.342813 8.056885 40 H 5.938705 7.003653 7.325557 7.412488 8.257923 41 H 6.076630 5.047336 6.358773 5.919082 6.750114 26 27 28 29 30 26 C 0.000000 27 C 1.527229 0.000000 28 H 7.467957 7.051809 0.000000 29 H 3.711427 2.919088 4.272802 0.000000 30 H 5.399489 5.485273 4.277217 4.291602 0.000000 31 H 1.091086 2.186319 7.963423 4.204149 6.232431 32 H 1.093781 2.154436 8.295885 4.624262 5.752819 33 H 2.148208 1.092712 6.470702 2.231967 5.594331 34 H 2.170834 2.818996 5.738675 2.845650 4.163273 35 H 2.196236 3.416451 6.945800 4.318391 4.237139 36 H 6.050439 5.360849 2.474805 2.453938 4.942064 37 H 7.200974 7.088174 2.478267 4.938564 2.454566 38 H 2.185048 1.091131 7.993081 3.777314 6.484096 39 O 7.524973 8.296800 9.021822 8.562429 4.917800 40 H 7.336775 8.249945 9.531648 8.766814 5.427404 41 H 7.059429 7.437101 8.826513 7.894787 4.638227 31 32 33 34 35 31 H 0.000000 32 H 1.761119 0.000000 33 H 2.464876 3.047920 0.000000 34 H 2.455727 3.061127 2.678545 0.000000 35 H 2.647153 2.450911 3.799305 1.765618 0.000000 36 H 6.411762 7.002436 4.557714 4.647761 6.213276 37 H 7.878985 7.786789 6.855390 5.537359 6.143311 38 H 2.595985 2.473982 1.757940 3.840485 4.293858 39 O 8.276167 7.192552 8.897368 7.079376 5.795131 40 H 8.010875 6.931170 8.891573 7.017515 5.575552 41 H 8.017366 6.623400 8.162545 7.069229 5.963768 36 37 38 39 40 36 H 0.000000 37 H 4.283691 0.000000 38 H 6.164612 8.107357 0.000000 39 O 9.744901 6.770423 9.069999 0.000000 40 H 10.093735 7.378626 8.984127 0.960026 0.000000 41 H 9.279945 6.741607 8.053940 2.576951 3.093368 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3527865 0.2002100 0.1416777 Leave Link 202 at Sat Mar 3 08:15:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.6223495137 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027710697 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.6195784440 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 179 GePol: Fraction of low-weight points (<1% of avg) = 5.16% GePol: Cavity surface area = 393.587 Ang**2 GePol: Cavity volume = 495.289 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147096511 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.6048687929 Hartrees. Leave Link 301 at Sat Mar 3 08:15:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40979 LenP2D= 88342. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.14D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 08:15:06 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:15:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000034 0.000049 0.000020 Rot= 1.000000 0.000000 -0.000005 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18713841962 Leave Link 401 at Sat Mar 3 08:15:13 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 1461 230. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 7.68D-12 for 2394 2372. E= -1403.72510402467 DIIS: error= 9.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72510402467 IErMin= 1 ErrMin= 9.45D-05 ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.02D-03 OVMax= 6.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1403.72512050815 Delta-E= -0.000016483482 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72512050815 IErMin= 2 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-01 0.110D+01 Coeff: -0.980D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.08D-04 DE=-1.65D-05 OVMax= 1.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.07D+00 E= -1403.72512130547 Delta-E= -0.000000797321 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72512130547 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.396D+00 0.654D+00 Coeff: -0.496D-01 0.396D+00 0.654D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=4.56D-05 DE=-7.97D-07 OVMax= 8.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 1.08D+00 8.45D-01 E= -1403.72512139632 Delta-E= -0.000000090850 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72512139632 IErMin= 4 ErrMin= 5.58D-06 ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.101D+00 0.288D+00 0.810D+00 Coeff: 0.261D-02-0.101D+00 0.288D+00 0.810D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.53D-05 DE=-9.09D-08 OVMax= 2.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.00D+00 9.15D-01 E= -1403.72512141967 Delta-E= -0.000000023346 Rises=F Damp=F DIIS: error= 7.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72512141967 IErMin= 5 ErrMin= 7.82D-07 ErrMax= 7.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.548D-01 0.840D-01 0.303D+00 0.665D+00 Coeff: 0.294D-02-0.548D-01 0.840D-01 0.303D+00 0.665D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=3.19D-06 DE=-2.33D-08 OVMax= 7.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.08D+00 1.02D+00 9.53D-01 9.10D-01 E= -1403.72512142061 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72512142061 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 9.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-03-0.105D-01-0.210D-02 0.197D-01 0.295D+00 0.697D+00 Coeff: 0.967D-03-0.105D-01-0.210D-02 0.197D-01 0.295D+00 0.697D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.20D-06 DE=-9.36D-10 OVMax= 4.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.02D+00 9.59D-01 9.85D-01 CP: 9.55D-01 E= -1403.72512142087 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72512142087 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.396D-02-0.120D-01-0.351D-01 0.114D-01 0.250D+00 Coeff-Com: 0.781D+00 Coeff: -0.617D-04 0.396D-02-0.120D-01-0.351D-01 0.114D-01 0.250D+00 Coeff: 0.781D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=5.40D-07 DE=-2.63D-10 OVMax= 1.74D-06 Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1403.72512142 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 KE= 1.398790025300D+03 PE=-6.856146450854D+03 EE= 2.276026435341D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Sat Mar 3 08:27:03 2018, MaxMem= 3087007744 cpu: 8440.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:27:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54200934D+02 Leave Link 801 at Sat Mar 3 08:27:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:27:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:27:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:27:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:27:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40979 LenP2D= 88342. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Sat Mar 3 08:27:24 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:27:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:31:15 2018, MaxMem= 3087007744 cpu: 2772.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53359321D+00-3.52477683D-01 4.41790240D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000243272 -0.000110295 0.000168591 2 6 -0.000044991 -0.000012161 0.000065193 3 6 -0.000024405 -0.000020210 0.000027846 4 6 -0.000013030 0.000022877 0.000101708 5 6 0.000023948 0.000006797 0.000027516 6 6 0.000035278 0.000050125 0.000102434 7 6 0.000054810 0.000041078 0.000065670 8 8 -0.000047262 0.000016520 -0.000147298 9 14 -0.000045287 0.000043311 -0.000153520 10 1 -0.000015277 -0.000007833 -0.000005960 11 6 0.000001020 -0.000022787 0.000072717 12 6 -0.000145119 0.000055458 0.000019236 13 6 0.000047384 -0.000014815 -0.000056603 14 6 0.000037359 -0.000019598 -0.000062677 15 6 0.000113895 -0.000050339 -0.000044907 16 6 0.000099219 -0.000052955 -0.000060744 17 6 0.000175810 -0.000083991 -0.000042993 18 6 0.000167503 -0.000089840 -0.000048831 19 1 -0.000000655 0.000002220 -0.000005125 20 1 0.000010271 -0.000004120 -0.000003390 21 1 0.000007849 -0.000004703 -0.000005437 22 1 0.000018608 -0.000011017 -0.000003760 23 1 0.000017891 -0.000010373 -0.000005585 24 1 -0.000017002 0.000002883 0.000004068 25 1 -0.000013560 0.000006281 0.000000883 26 6 -0.000042663 0.000042501 0.000030232 27 6 -0.000085226 0.000106947 -0.000009745 28 1 0.000007808 0.000005165 0.000004536 29 1 -0.000005179 -0.000003854 0.000000246 30 1 -0.000001052 0.000001933 0.000011795 31 1 -0.000000165 0.000007887 0.000001701 32 1 -0.000007401 -0.000000111 0.000005497 33 1 -0.000003332 0.000013605 -0.000004517 34 1 0.000004943 0.000002531 0.000003418 35 1 0.000004100 -0.000005647 0.000009750 36 1 0.000002706 0.000000160 -0.000000394 37 1 0.000005993 0.000006357 0.000010437 38 1 -0.000013437 0.000011991 -0.000001972 39 8 -0.000060713 0.000071884 -0.000063703 40 1 -0.000005550 0.000003797 -0.000002654 41 1 -0.000001817 0.000002343 -0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243272 RMS 0.000056236 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:31:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 300 Point Number: 204 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.700370 -0.332096 -1.094687 2 6 1.809037 -0.433090 0.731504 3 6 2.990521 -0.725907 1.415507 4 6 0.643529 -0.225512 1.467061 5 6 3.004697 -0.815395 2.798325 6 6 0.653879 -0.326350 2.853333 7 6 1.832893 -0.619343 3.520174 8 8 -1.429891 -0.243450 -2.278963 9 14 -2.670968 0.717808 -1.826519 10 1 -0.525271 -0.052541 -1.979861 11 6 2.089106 -2.079117 -1.630333 12 6 3.379106 0.290017 -1.622203 13 6 -2.708019 1.058383 0.001089 14 6 -3.161337 0.097237 0.909977 15 6 -2.223717 2.267473 0.503126 16 6 -3.127944 0.337053 2.275934 17 6 -2.184459 2.512673 1.870060 18 6 -2.637661 1.546126 2.756472 19 1 -3.549362 -0.846355 0.542877 20 1 -1.873879 3.033147 -0.181833 21 1 -3.485612 -0.415472 2.967709 22 1 -1.804780 3.455662 2.242529 23 1 -2.612241 1.734898 3.822700 24 1 3.223335 0.949273 -2.477663 25 1 3.836849 0.887716 -0.833895 26 6 3.241832 -1.947719 -2.627346 27 6 4.213193 -0.927604 -2.037216 28 1 1.843344 -0.692383 4.600291 29 1 3.910444 -0.886935 0.865845 30 1 -0.283182 0.020160 0.958210 31 1 3.719583 -2.910683 -2.814221 32 1 2.863158 -1.578678 -3.584828 33 1 4.703661 -1.365943 -1.164681 34 1 2.395480 -2.663570 -0.760862 35 1 1.207195 -2.551028 -2.061908 36 1 3.929442 -1.039846 3.314941 37 1 -0.263363 -0.166813 3.405564 38 1 4.997424 -0.652069 -2.744060 39 8 -4.039923 -0.095752 -2.213259 40 1 -3.984274 -0.717900 -2.942289 41 1 -2.598460 2.016749 -2.529808 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 23.67740 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. Point Number205 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:31:16 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.697469 -0.333374 -1.092685 2 6 0 1.807685 -0.433462 0.733460 3 6 0 2.989771 -0.726548 1.416336 4 6 0 0.643107 -0.224762 1.470159 5 6 0 3.005449 -0.815223 2.799180 6 6 0 0.654972 -0.324786 2.856491 7 6 0 1.834542 -0.618071 3.522200 8 8 0 -1.431197 -0.243114 -2.282439 9 14 0 -2.671555 0.718374 -1.828529 10 1 0 -0.526961 -0.054509 -1.980662 11 6 0 2.089090 -2.079772 -1.628133 12 6 0 3.374701 0.291736 -1.621579 13 6 0 -2.706603 1.057854 -0.000669 14 6 0 -3.160197 0.096639 0.907998 15 6 0 -2.220201 2.265960 0.501721 16 6 0 -3.124937 0.335372 2.274102 17 6 0 -2.179078 2.510080 1.868791 18 6 0 -2.632518 1.543433 2.754983 19 1 0 -3.549841 -0.846172 0.540613 20 1 0 -1.870120 3.031678 -0.183065 21 1 0 -3.482785 -0.417213 2.965718 22 1 0 -1.797756 3.452287 2.241558 23 1 0 -2.605629 1.731367 3.821327 24 1 0 3.217052 0.950913 -2.476751 25 1 0 3.832087 0.890023 -0.833512 26 6 0 3.240496 -1.946409 -2.626408 27 6 0 4.210581 -0.924343 -2.037534 28 1 0 1.846128 -0.690499 4.602348 29 1 0 3.908968 -0.888471 0.865709 30 1 0 -0.284042 0.021184 0.962230 31 1 0 3.719859 -2.908515 -2.813582 32 1 0 2.860102 -1.578293 -3.583559 33 1 0 4.702983 -1.361634 -1.165567 34 1 0 2.397576 -2.663348 -0.758815 35 1 0 1.207650 -2.553549 -2.058627 36 1 0 3.930633 -1.039900 3.314907 37 1 0 -0.261557 -0.164365 3.409651 38 1 0 4.993420 -0.647361 -2.745357 39 8 0 -4.041306 -0.094137 -2.214702 40 1 0 -3.986297 -0.716694 -2.943431 41 1 0 -2.599169 2.017667 -2.531160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832204 0.000000 3 C 2.849530 1.396262 0.000000 4 C 2.773382 1.393744 2.400316 0.000000 5 C 4.133957 2.418176 1.385772 2.774094 0.000000 6 C 4.084466 2.418226 2.772497 1.389986 2.401781 7 C 4.625690 2.794973 2.404367 2.405219 1.390198 8 O 3.348464 4.429699 5.784428 4.287781 6.770080 9 Si 4.553681 5.287164 6.683379 4.770517 7.483046 10 H 2.411298 3.600088 4.935447 3.647768 5.991952 11 C 1.868148 2.892516 3.451265 3.889902 4.694666 12 C 1.866440 2.920216 3.227074 4.157790 4.572179 13 C 4.745932 4.810589 6.135200 3.876726 6.631373 14 C 5.271107 4.999132 6.225604 3.858036 6.513313 15 C 4.964555 4.854322 6.077453 3.916644 6.486865 16 C 5.919297 5.224504 6.265228 3.893357 6.259489 17 C 5.646520 5.084063 6.115348 3.950063 6.229172 18 C 6.088986 5.264036 6.209261 3.937894 6.111619 19 H 5.519500 5.376858 6.599070 4.339472 6.933534 20 H 4.987853 5.135510 6.348298 4.433268 6.889383 21 H 6.581238 5.742152 6.662601 4.392803 6.502563 22 H 6.137183 5.511135 6.408126 4.480354 6.449292 23 H 6.850353 5.805062 6.567635 4.461919 6.246127 24 H 2.423667 3.769385 4.245193 4.856490 5.567715 25 H 2.473957 2.881877 2.895620 4.088916 4.097272 26 C 2.708342 3.953564 4.230213 5.147072 5.547236 27 C 2.749130 3.700444 3.668613 5.051751 4.985785 28 H 5.708156 3.877607 3.385246 3.387444 2.147323 29 H 3.005690 2.154046 1.083667 3.386992 2.135421 30 H 2.876591 2.152756 3.388682 1.085397 3.859367 31 H 3.699040 4.729038 4.815207 5.917716 6.032856 32 H 3.017613 4.588559 5.073582 5.682181 6.429833 33 H 3.177380 3.584768 3.163014 4.972135 4.347345 34 H 2.455687 2.747226 2.972065 3.740747 4.055170 35 H 2.470252 3.556763 4.311526 4.265476 5.463712 36 H 4.991300 3.396843 2.141957 3.856860 1.082784 37 H 4.912980 3.393549 3.854930 2.140956 3.386683 38 H 3.700433 4.721952 4.619586 6.072429 5.892546 39 O 5.852324 6.558773 7.938541 5.961459 8.678464 40 H 5.989774 6.868040 8.226372 6.415073 9.048303 41 H 5.104675 6.007174 7.372225 5.617063 8.237082 6 7 8 9 10 6 C 0.000000 7 C 1.385846 0.000000 8 O 5.546834 6.670793 0.000000 9 Si 5.839810 7.121889 1.633701 0.000000 10 H 4.986788 6.014631 0.971743 2.284682 0.000000 11 C 5.024790 5.359784 4.024158 5.525714 3.327114 12 C 5.275427 5.445944 4.880518 6.064821 3.933420 13 C 4.623337 5.986763 2.919872 1.859449 3.147787 14 C 4.304618 5.682629 3.644689 2.848493 3.911666 15 C 4.530290 5.820813 3.830081 2.833515 3.796558 16 C 3.881069 5.202233 4.895454 4.145339 5.000450 17 C 4.128421 5.350536 5.037074 4.137986 4.911710 18 C 3.782610 5.021489 5.478188 4.657342 5.423387 19 H 4.828621 6.159015 3.580775 2.971872 4.015141 20 H 5.184674 6.385466 3.914625 2.949785 3.815754 21 H 4.140230 5.350139 5.637594 4.993242 5.773658 22 H 4.545361 5.603700 5.852940 4.980303 5.633798 23 H 3.973688 5.032341 6.521796 5.740329 6.416642 24 H 6.052695 6.352988 4.803090 5.928739 3.908274 25 H 5.018559 5.023620 5.575441 6.581556 4.605365 26 C 6.275091 6.445662 4.984400 6.533759 4.264974 27 C 6.078922 6.053925 5.688033 7.078559 4.817069 28 H 2.144905 1.082636 7.638148 7.984395 7.026525 29 H 3.856092 3.381317 6.232550 7.290003 5.336177 30 H 2.142351 3.383858 3.451621 3.738265 2.953870 31 H 6.943983 6.995905 5.824075 7.414500 5.184070 32 H 6.921569 7.243315 4.678768 6.241316 4.045169 33 H 5.799861 5.545809 6.334561 7.690888 5.452089 34 H 4.644995 4.777788 4.778961 6.186794 4.105103 35 H 5.425055 5.940092 3.514501 5.080025 3.043051 36 H 3.384005 2.148140 7.791943 8.551921 6.991723 37 H 1.082473 2.147592 5.811552 5.833168 5.397960 38 H 7.092735 7.018664 6.453946 7.839493 5.604538 39 O 6.915579 8.228739 2.615235 1.638756 3.522353 40 H 7.438687 8.700361 2.681366 2.242983 3.651359 41 H 6.715899 7.952866 2.556786 1.478883 2.981779 11 12 13 14 15 11 C 0.000000 12 C 2.697570 0.000000 13 C 5.957517 6.340075 0.000000 14 C 6.222840 7.010115 1.398341 0.000000 15 C 6.480096 6.301499 1.395887 2.398876 0.000000 16 C 6.945965 7.577832 2.423132 1.387255 2.772554 17 C 7.177219 6.924464 2.425309 2.776763 1.389305 18 C 7.391408 7.537090 2.799088 2.404789 2.401925 19 H 6.166261 7.342969 2.151593 1.084291 3.384497 20 H 6.624990 6.089726 2.151500 3.386616 1.085270 21 H 7.410355 8.280762 3.402607 2.145301 3.855492 22 H 7.790107 7.187992 3.403953 3.859404 2.147759 23 H 8.140134 8.213533 3.882199 3.386350 3.384395 24 H 3.343277 1.091185 6.421223 7.270186 6.337535 25 H 3.533997 1.090046 6.593653 7.249438 6.348719 26 C 1.529729 2.457028 7.161570 7.591767 7.572875 27 C 2.450173 1.533155 7.478327 8.002933 7.614513 28 H 6.388114 6.483718 6.706106 6.271450 6.487744 29 H 3.309139 2.804449 6.950150 7.137599 6.902871 30 H 4.093379 4.487278 2.805470 2.877655 2.999966 31 H 2.179796 3.432435 8.058783 8.379515 8.546972 32 H 2.160933 2.758838 7.125629 7.695680 7.568174 33 H 2.749932 2.169312 7.881173 8.261709 7.991856 34 H 1.091531 3.229808 6.361980 6.425312 6.871018 35 H 1.089370 3.603161 5.709537 5.907830 6.444626 36 H 5.376454 5.143074 7.710157 7.573955 7.528312 37 H 5.879931 6.224442 4.370623 3.837772 4.266007 38 H 3.425657 2.182895 8.350535 8.965602 8.430141 39 O 6.470593 7.449688 2.830276 3.250232 4.033043 40 H 6.363829 7.546424 3.666945 4.022121 4.887166 41 H 6.291601 6.284369 2.708537 3.979060 3.066534 16 17 18 19 20 16 C 0.000000 17 C 2.405885 0.000000 18 C 1.390372 1.387570 0.000000 19 H 2.140461 3.861020 3.384543 0.000000 20 H 3.857759 2.139540 3.380569 4.287527 0.000000 21 H 1.082946 3.387027 2.147440 2.463663 4.940685 22 H 3.387865 1.082643 2.145730 4.943659 2.461899 23 H 2.147647 2.144933 1.083112 4.277654 4.273984 24 H 7.947975 7.101616 7.870171 7.623964 5.955661 25 H 7.639704 6.786835 7.422625 7.706844 6.125760 26 C 8.351063 8.333000 8.696589 7.572926 7.541198 27 C 8.601565 8.239077 8.711266 8.177842 7.487596 28 H 5.584319 5.823944 5.334930 6.755620 7.110927 29 H 7.277169 7.044191 7.230115 7.466010 7.061541 30 H 3.144902 3.256934 3.323635 3.405218 3.590323 31 H 9.124613 9.278106 9.548898 8.267552 8.570495 32 H 8.590402 8.475627 8.949367 7.657164 7.429011 33 H 8.717080 8.459330 8.810205 8.443095 7.966944 34 H 6.977755 7.390158 7.439465 6.353142 7.139892 35 H 6.774195 7.248095 7.396148 5.683740 6.647193 36 H 7.263313 7.212640 7.075456 7.980710 7.903309 37 H 3.120601 3.633702 2.994431 4.416904 5.070480 38 H 9.595231 9.094203 9.654443 9.155569 8.198101 39 O 4.601476 5.188907 5.418865 2.898078 4.314200 40 H 5.391794 6.069233 6.277963 3.513662 5.113523 41 H 5.118310 4.447305 5.307478 4.305943 2.659564 21 22 23 24 25 21 H 0.000000 22 H 4.282145 0.000000 23 H 2.473432 2.471820 0.000000 24 H 8.739568 7.325818 8.612695 0.000000 25 H 8.345679 6.907705 7.988716 1.755622 0.000000 26 C 8.877658 8.844603 9.448624 2.901280 3.407316 27 C 9.191169 8.577042 9.372288 2.167164 2.210170 28 H 5.581268 6.001158 5.127726 7.395086 5.999221 29 H 7.698710 7.300812 7.618347 3.877385 2.460955 30 H 3.799752 3.962384 4.060657 4.994861 4.574067 31 H 9.564778 9.821320 10.274353 3.906591 4.285109 32 H 9.190939 8.996354 9.780614 2.783761 3.821007 33 H 9.217714 8.777355 9.372918 3.045500 2.436940 34 H 7.314090 8.000254 8.082283 4.084817 3.832733 35 H 7.197788 7.974593 8.214345 4.061254 4.499640 36 H 7.447714 7.358415 7.117521 6.165698 4.576428 37 H 3.261490 4.099332 3.042688 6.927791 5.989498 38 H 10.223278 9.369980 10.321107 2.404603 2.714295 39 O 5.220448 6.121184 6.467402 7.337885 8.053979 40 H 5.938119 7.003872 7.325380 7.408572 8.255933 41 H 6.076602 5.047696 6.358939 5.913488 6.746454 26 27 28 29 30 26 C 0.000000 27 C 1.527239 0.000000 28 H 7.468365 7.052188 0.000000 29 H 3.709578 2.919088 4.272818 0.000000 30 H 5.401121 5.485822 4.277216 4.291634 0.000000 31 H 1.091087 2.186320 7.964074 4.201609 6.234670 32 H 1.093777 2.154447 8.296107 4.622982 5.753969 33 H 2.148229 1.092707 6.471544 2.231687 5.595545 34 H 2.170810 2.818909 5.739190 2.841404 4.166508 35 H 2.196236 3.416483 6.946020 4.315246 4.240280 36 H 6.049568 5.361002 2.474823 2.453971 4.942112 37 H 7.202364 7.088682 2.478242 4.938548 2.454547 38 H 2.185045 1.091132 7.993502 3.778091 6.484193 39 O 7.524962 8.295437 9.027165 8.563105 4.921710 40 H 7.337522 8.249399 9.537119 8.767797 5.431882 41 H 7.058658 7.434500 8.830729 7.895581 4.642147 31 32 33 34 35 31 H 0.000000 32 H 1.761118 0.000000 33 H 2.464818 3.047924 0.000000 34 H 2.455729 3.061120 2.678584 0.000000 35 H 2.647102 2.450947 3.799418 1.765642 0.000000 36 H 6.410501 7.001767 4.557926 4.645542 6.211332 37 H 7.881031 7.787742 6.856583 5.540037 6.145635 38 H 2.596041 2.473917 1.757918 3.840438 4.293857 39 O 8.277383 7.190683 8.897743 7.083761 5.798673 40 H 8.012851 6.930029 8.892713 7.022525 5.579785 41 H 8.017303 6.621338 8.161247 7.072523 5.967510 36 37 38 39 40 36 H 0.000000 37 H 4.283690 0.000000 38 H 6.165258 8.107539 0.000000 39 O 9.747967 6.776782 9.067190 0.000000 40 H 10.096982 7.385147 8.982170 0.960025 0.000000 41 H 9.282431 6.746771 8.049575 2.576747 3.093675 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3525618 0.2004462 0.1417524 Leave Link 202 at Sat Mar 3 08:31:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1777.8202615561 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027716650 Hartrees. Nuclear repulsion after empirical dispersion term = 1777.8174898911 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 187 GePol: Fraction of low-weight points (<1% of avg) = 5.40% GePol: Cavity surface area = 393.521 Ang**2 GePol: Cavity volume = 495.274 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147061641 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1777.8027837270 Hartrees. Leave Link 301 at Sat Mar 3 08:31:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40986 LenP2D= 88360. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 08:31:19 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:31:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000033 0.000049 0.000019 Rot= 1.000000 0.000000 -0.000005 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18711713362 Leave Link 401 at Sat Mar 3 08:31:27 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 8.10D-15 for 2066 1040. Iteration 1 A^-1*A deviation from unit magnitude is 1.54D-14 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 875 869. E= -1403.72512370664 DIIS: error= 9.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72512370664 IErMin= 1 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.03D-03 OVMax= 6.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72514015403 Delta-E= -0.000016447390 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72514015403 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.08D-04 DE=-1.64D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.07D+00 E= -1403.72514095513 Delta-E= -0.000000801102 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72514095513 IErMin= 3 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.390D+00 0.659D+00 Coeff: -0.490D-01 0.390D+00 0.659D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=4.51D-05 DE=-8.01D-07 OVMax= 8.21D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.08D+00 8.50D-01 E= -1403.72514104328 Delta-E= -0.000000088154 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72514104328 IErMin= 4 ErrMin= 5.65D-06 ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.101D+00 0.295D+00 0.804D+00 Coeff: 0.263D-02-0.101D+00 0.295D+00 0.804D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.54D-05 DE=-8.82D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.01D+00 9.08D-01 E= -1403.72514106690 Delta-E= -0.000000023620 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72514106690 IErMin= 5 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.544D-01 0.847D-01 0.296D+00 0.670D+00 Coeff: 0.292D-02-0.544D-01 0.847D-01 0.296D+00 0.670D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=3.18D-06 DE=-2.36D-08 OVMax= 7.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 1.08D+00 1.02D+00 9.46D-01 9.10D-01 E= -1403.72514106786 Delta-E= -0.000000000961 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72514106786 IErMin= 6 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D-03-0.105D-01-0.206D-02 0.199D-01 0.299D+00 0.693D+00 Coeff: 0.969D-03-0.105D-01-0.206D-02 0.199D-01 0.299D+00 0.693D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.18D-06 DE=-9.61D-10 OVMax= 4.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.03D+00 9.52D-01 9.84D-01 CP: 9.54D-01 E= -1403.72514106814 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72514106814 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04 0.398D-02-0.122D-01-0.346D-01 0.112D-01 0.249D+00 Coeff-Com: 0.783D+00 Coeff: -0.633D-04 0.398D-02-0.122D-01-0.346D-01 0.112D-01 0.249D+00 Coeff: 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=5.28D-07 DE=-2.77D-10 OVMax= 1.71D-06 Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1403.72514107 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0035 KE= 1.398790043490D+03 PE=-6.856541417083D+03 EE= 2.276223448798D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Sat Mar 3 08:43:17 2018, MaxMem= 3087007744 cpu: 8454.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:43:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.54618991D+02 Leave Link 801 at Sat Mar 3 08:43:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:43:17 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:43:18 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:43:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:43:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 40986 LenP2D= 88360. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 372 Leave Link 701 at Sat Mar 3 08:43:38 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:43:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:47:29 2018, MaxMem= 3087007744 cpu: 2773.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53453108D+00-3.53205248D-01 4.44088013D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000244500 -0.000107978 0.000170423 2 6 -0.000045360 -0.000011665 0.000065864 3 6 -0.000025135 -0.000022241 0.000028060 4 6 -0.000012541 0.000025763 0.000102632 5 6 0.000023331 0.000004942 0.000027796 6 6 0.000035844 0.000053478 0.000103189 7 6 0.000055066 0.000041985 0.000066127 8 8 -0.000046558 0.000018579 -0.000149393 9 14 -0.000045322 0.000043122 -0.000154442 10 1 -0.000014840 -0.000007578 -0.000006001 11 6 -0.000000599 -0.000021866 0.000072900 12 6 -0.000145378 0.000055390 0.000019974 13 6 0.000048070 -0.000015442 -0.000057001 14 6 0.000037482 -0.000020154 -0.000063276 15 6 0.000115472 -0.000051531 -0.000045107 16 6 0.000099667 -0.000053903 -0.000061289 17 6 0.000177517 -0.000085611 -0.000043221 18 6 0.000168603 -0.000091257 -0.000049220 19 1 -0.000000701 0.000002233 -0.000005184 20 1 0.000010455 -0.000004228 -0.000003390 21 1 0.000007843 -0.000004776 -0.000005508 22 1 0.000018818 -0.000011216 -0.000003771 23 1 0.000018006 -0.000010539 -0.000005609 24 1 -0.000017023 0.000002980 0.000004143 25 1 -0.000013472 0.000006223 0.000001001 26 6 -0.000045149 0.000043169 0.000029725 27 6 -0.000086708 0.000106591 -0.000010237 28 1 0.000007860 0.000005257 0.000004567 29 1 -0.000005379 -0.000004187 0.000000299 30 1 -0.000000571 0.000002050 0.000011719 31 1 -0.000000396 0.000007852 0.000001568 32 1 -0.000007650 0.000000033 0.000005477 33 1 -0.000003420 0.000013482 -0.000004564 34 1 0.000004837 0.000002598 0.000003375 35 1 0.000003942 -0.000005595 0.000009805 36 1 0.000002606 -0.000000160 -0.000000384 37 1 0.000006167 0.000006582 0.000010346 38 1 -0.000013564 0.000011956 -0.000002031 39 8 -0.000059841 0.000069637 -0.000063040 40 1 -0.000005497 0.000003676 -0.000002639 41 1 -0.000001982 0.000002349 -0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244500 RMS 0.000056627 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:47:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 300 Point Number: 205 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.697469 -0.333374 -1.092685 2 6 1.807685 -0.433462 0.733460 3 6 2.989771 -0.726548 1.416336 4 6 0.643107 -0.224762 1.470159 5 6 3.005449 -0.815223 2.799180 6 6 0.654972 -0.324786 2.856491 7 6 1.834542 -0.618071 3.522200 8 8 -1.431197 -0.243114 -2.282439 9 14 -2.671555 0.718374 -1.828529 10 1 -0.526961 -0.054509 -1.980662 11 6 2.089090 -2.079772 -1.628133 12 6 3.374701 0.291736 -1.621579 13 6 -2.706603 1.057854 -0.000669 14 6 -3.160197 0.096639 0.907998 15 6 -2.220201 2.265960 0.501721 16 6 -3.124937 0.335372 2.274102 17 6 -2.179078 2.510080 1.868791 18 6 -2.632518 1.543433 2.754983 19 1 -3.549841 -0.846172 0.540613 20 1 -1.870120 3.031678 -0.183065 21 1 -3.482785 -0.417213 2.965718 22 1 -1.797756 3.452287 2.241558 23 1 -2.605629 1.731367 3.821327 24 1 3.217052 0.950913 -2.476751 25 1 3.832087 0.890023 -0.833512 26 6 3.240496 -1.946409 -2.626408 27 6 4.210581 -0.924343 -2.037534 28 1 1.846128 -0.690499 4.602348 29 1 3.908968 -0.888471 0.865709 30 1 -0.284042 0.021184 0.962230 31 1 3.719859 -2.908515 -2.813582 32 1 2.860102 -1.578293 -3.583559 33 1 4.702983 -1.361634 -1.165567 34 1 2.397576 -2.663348 -0.758815 35 1 1.207650 -2.553549 -2.058627 36 1 3.930633 -1.039900 3.314907 37 1 -0.261557 -0.164365 3.409651 38 1 4.993420 -0.647361 -2.745357 39 8 -4.041306 -0.094137 -2.214702 40 1 -3.986297 -0.716694 -2.943431 41 1 -2.599169 2.017667 -2.531160 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 23.79385 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. Point Number206 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:47:30 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.694577 -0.334619 -1.090677 2 6 0 1.806338 -0.433821 0.735419 3 6 0 2.989008 -0.727244 1.417170 4 6 0 0.642704 -0.223942 1.473258 5 6 0 3.006180 -0.815104 2.800036 6 6 0 0.656076 -0.323143 2.859646 7 6 0 1.836184 -0.616782 3.524226 8 8 0 -1.432470 -0.242730 -2.285935 9 14 0 -2.672138 0.718934 -1.830537 10 1 0 -0.528628 -0.056407 -1.981506 11 6 0 2.089030 -2.080394 -1.625943 12 6 0 3.370318 0.293438 -1.620940 13 6 0 -2.705176 1.057311 -0.002424 14 6 0 -3.159058 0.096030 0.906018 15 6 0 -2.216667 2.264424 0.500320 16 6 0 -3.121940 0.333675 2.272267 17 6 0 -2.173688 2.507461 1.867524 18 6 0 -2.627382 1.540718 2.753493 19 1 0 -3.550327 -0.845993 0.538346 20 1 0 -1.866332 3.030185 -0.184289 21 1 0 -3.479979 -0.418968 2.963719 22 1 0 -1.790718 3.448880 2.240590 23 1 0 -2.599033 1.727810 3.819950 24 1 0 3.210812 0.952559 -2.475805 25 1 0 3.827369 0.892280 -0.833101 26 6 0 3.239099 -1.945088 -2.625492 27 6 0 4.207944 -0.921117 -2.037863 28 1 0 1.848902 -0.688595 4.604403 29 1 0 3.907470 -0.890113 0.865577 30 1 0 -0.284867 0.022310 0.966244 31 1 0 3.720040 -2.906343 -2.812995 32 1 0 2.856987 -1.577868 -3.582298 33 1 0 4.702269 -1.357386 -1.166478 34 1 0 2.399625 -2.663104 -0.756789 35 1 0 1.208049 -2.556014 -2.055349 36 1 0 3.931790 -1.040061 3.314876 37 1 0 -0.259735 -0.161795 3.413729 38 1 0 4.989391 -0.642703 -2.746666 39 8 0 -4.042660 -0.092581 -2.216120 40 1 0 -3.988281 -0.715540 -2.944551 41 1 0 -2.599933 2.018583 -2.532509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832201 0.000000 3 C 2.849386 1.396277 0.000000 4 C 2.773526 1.393736 2.400333 0.000000 5 C 4.133862 2.418189 1.385761 2.774136 0.000000 6 C 4.084565 2.418201 2.772474 1.389997 2.401785 7 C 4.625689 2.794961 2.404348 2.405241 1.390206 8 O 3.348956 4.433394 5.787677 4.293977 6.774683 9 Si 4.552534 5.288641 6.684879 4.774124 7.485905 10 H 2.411145 3.602249 4.937083 3.651778 5.994467 11 C 1.868110 2.892603 3.449857 3.891442 4.693764 12 C 1.866479 2.920165 3.227584 4.157117 4.572361 13 C 4.741264 4.808497 6.133809 3.876538 6.631690 14 C 5.265930 4.996499 6.223968 3.857142 6.513650 15 C 4.958238 4.849781 6.073693 3.913385 6.484622 16 C 5.912262 5.219088 6.261024 3.888688 6.257163 17 C 5.638425 5.076752 6.108974 3.943104 6.224150 18 C 6.080613 5.256357 6.202680 3.930202 6.106479 19 H 5.515817 5.376113 6.599192 4.340798 6.935704 20 H 4.982321 5.131638 6.344862 4.430809 6.887222 21 H 6.574289 5.736784 6.658427 4.388169 6.500306 22 H 6.128579 5.502701 6.400298 4.472132 6.442420 23 H 6.841268 5.796056 6.559485 4.452545 6.238994 24 H 2.423711 3.769159 4.245725 4.855351 5.567854 25 H 2.473950 2.881556 2.896450 4.087460 4.097462 26 C 2.708287 3.953790 4.229516 5.148142 5.546843 27 C 2.749211 3.700847 3.668875 5.052224 4.986055 28 H 5.708157 3.877597 3.385232 3.387460 2.147333 29 H 3.005395 2.154042 1.083675 3.386998 2.135434 30 H 2.876894 2.152783 3.388720 1.085400 3.859411 31 H 3.699006 4.729362 4.814268 5.919226 6.032329 32 H 3.017457 4.588616 5.073034 5.682853 6.429484 33 H 3.177737 3.585611 3.163476 4.973225 4.347876 34 H 2.455691 2.747431 2.970021 3.742912 4.053890 35 H 2.470202 3.556689 4.309826 4.267229 5.462490 36 H 4.991159 3.396862 2.141958 3.856901 1.082783 37 H 4.913133 3.393523 3.854908 2.140955 3.386685 38 H 3.700408 4.722327 4.620195 6.072628 5.893110 39 O 5.851589 6.560397 7.940273 5.965015 8.681590 40 H 5.989727 6.870165 8.228445 6.419091 9.051667 41 H 5.104827 6.009066 7.373995 5.620480 8.239802 6 7 8 9 10 6 C 0.000000 7 C 1.385838 0.000000 8 O 5.553873 6.676974 0.000000 9 Si 5.844720 7.126191 1.633696 0.000000 10 H 4.991135 6.018259 0.971763 2.284421 0.000000 11 C 5.026112 5.360068 4.026607 5.526918 3.327925 12 C 5.274745 5.445621 4.878162 6.061044 3.931181 13 C 4.625485 5.988639 2.919642 1.859459 3.145551 14 C 4.306694 5.684677 3.644781 2.848479 3.908988 15 C 4.529302 5.819876 3.829361 2.833529 3.794099 16 C 3.879410 5.201323 4.895279 4.145328 4.997201 17 C 4.123613 5.346459 5.036286 4.137987 4.908632 18 C 3.777081 5.017196 5.477621 4.657323 5.419943 19 H 4.832767 6.162996 3.581314 2.971838 4.012950 20 H 5.183907 6.384519 3.913710 2.949803 3.813986 21 H 4.138474 5.349289 5.637573 4.993227 5.770371 22 H 4.538523 5.597477 5.851988 4.980320 5.630808 23 H 3.965391 5.025506 6.521176 5.740312 6.413025 24 H 6.051540 6.352385 4.798420 5.922842 3.904582 25 H 5.017045 5.022786 5.573588 6.577882 4.603646 26 C 6.276102 6.446052 4.983661 6.532357 4.263520 27 C 6.079387 6.054313 5.686477 7.075895 4.815187 28 H 2.144893 1.082637 7.644800 7.989330 7.030399 29 H 3.856077 3.381323 6.234268 7.290357 5.336658 30 H 2.142355 3.383869 3.458888 3.742503 2.958859 31 H 6.945477 6.996525 5.824173 7.414027 5.183116 32 H 6.922211 7.243508 4.675745 6.238205 4.042249 33 H 5.800950 5.546678 6.334877 7.689861 5.451523 34 H 4.646933 4.778283 4.783456 6.189822 4.107246 35 H 5.426561 5.940271 3.518066 5.082487 3.044591 36 H 3.384008 2.148151 7.796160 8.554601 6.993895 37 H 1.082474 2.147580 5.819625 5.839324 5.402960 38 H 7.092988 7.019079 6.450779 7.835329 5.601585 39 O 6.920598 8.233296 2.615437 1.638768 3.522041 40 H 7.443973 8.705126 2.681323 2.242983 3.651179 41 H 6.720165 7.956653 2.556816 1.478874 2.983202 11 12 13 14 15 11 C 0.000000 12 C 2.697556 0.000000 13 C 5.955285 6.333618 0.000000 14 C 6.220135 7.004087 1.398334 0.000000 15 C 6.475915 6.292768 1.395892 2.398880 0.000000 16 C 6.941036 7.570210 2.423131 1.387260 2.772564 17 C 7.171018 6.914280 2.425308 2.776769 1.389303 18 C 7.384880 7.527534 2.799073 2.404780 2.401921 19 H 6.165245 7.338675 2.151577 1.084289 3.384493 20 H 6.621275 6.080810 2.151503 3.386617 1.085271 21 H 7.405350 8.273644 3.402606 2.145308 3.855501 22 H 7.783020 7.176665 3.403961 3.859410 2.147769 23 H 8.132534 8.203283 3.882188 3.386345 3.384391 24 H 3.343571 1.091181 6.413072 7.262617 6.327388 25 H 3.533725 1.090044 6.587215 7.243529 6.339650 26 C 1.529727 2.457101 7.157464 7.587762 7.566775 27 C 2.450184 1.533163 7.473180 7.998359 7.606949 28 H 6.388426 6.483362 6.709000 6.274819 6.487887 29 H 3.306232 2.805725 6.947875 7.135119 6.898520 30 H 4.095875 4.486358 2.804895 2.875766 2.995999 31 H 2.179788 3.432478 8.055635 8.376592 8.541626 32 H 2.160929 2.759026 7.120205 7.690235 7.561280 33 H 2.750067 2.169297 7.877565 8.258821 7.985450 34 H 1.091535 3.229573 6.361568 6.424694 6.868115 35 H 1.089371 3.603262 5.708234 5.905476 6.441796 36 H 5.374919 5.143515 7.710562 7.574524 7.526279 37 H 5.881838 6.223537 4.374529 3.842026 4.266624 38 H 3.425649 2.182892 8.344295 8.960192 8.421495 39 O 6.472815 7.446844 2.830471 3.250242 4.033456 40 H 6.366731 7.544466 3.666807 4.021584 4.887324 41 H 6.293636 6.281002 2.708588 3.978983 3.066820 16 17 18 19 20 16 C 0.000000 17 C 2.405897 0.000000 18 C 1.390366 1.387577 0.000000 19 H 2.140471 3.861024 3.384537 0.000000 20 H 3.857769 2.139543 3.380572 4.287517 0.000000 21 H 1.082945 3.387038 2.147437 2.463683 4.940695 22 H 3.387869 1.082642 2.145730 4.943663 2.461923 23 H 2.147642 2.144933 1.083115 4.277657 4.273986 24 H 7.939203 7.090491 7.859770 7.617933 5.945164 25 H 7.632054 6.776051 7.412687 7.702783 6.116358 26 C 8.345275 8.325302 8.689068 7.570613 7.535134 27 C 8.595285 8.229971 8.702839 8.175162 7.479663 28 H 5.585084 5.821212 5.332244 6.760864 7.110828 29 H 7.272484 7.037605 7.223396 7.465103 7.057460 30 H 3.138730 3.248988 3.314693 3.405918 3.587767 31 H 9.119775 9.271060 9.542112 8.266484 8.565046 32 H 8.583560 8.467477 8.941260 7.653040 7.422289 33 H 8.712227 8.451094 8.802781 8.442351 7.960025 34 H 6.974492 7.384914 7.434043 6.354620 7.137204 35 H 6.769591 7.243193 7.390446 5.682743 6.645171 36 H 7.261493 7.208092 7.070948 7.983036 7.901220 37 H 3.121000 3.630275 2.990019 4.423116 5.071058 38 H 9.588362 9.084271 9.645429 9.152017 8.188823 39 O 4.601634 5.189357 5.419199 2.897775 4.314674 40 H 5.391344 6.069312 6.277774 3.512747 5.113919 41 H 5.118328 4.447582 5.307629 4.305717 2.660009 21 22 23 24 25 21 H 0.000000 22 H 4.282145 0.000000 23 H 2.473430 2.471807 0.000000 24 H 8.731334 7.313775 8.601851 0.000000 25 H 8.338618 6.895411 7.977947 1.755634 0.000000 26 C 8.872110 8.835876 9.440216 2.901649 3.407254 27 C 9.185432 8.566562 9.362998 2.167194 2.210135 28 H 5.582251 5.996095 5.122354 7.394426 5.998329 29 H 7.694061 7.292933 7.610283 3.878867 2.463503 30 H 3.793860 3.953850 4.050645 4.993279 4.572196 31 H 9.560216 9.813055 10.266548 3.906935 4.284978 32 H 9.184255 8.987513 9.771844 2.784346 3.821172 33 H 9.213488 8.767394 9.364396 3.045427 2.436716 34 H 7.310819 7.993723 8.075472 4.084857 3.832105 35 H 7.192747 7.969093 8.207567 4.061764 4.499495 36 H 7.446032 7.351991 7.111108 6.166225 4.577178 37 H 3.261690 4.093549 3.034459 6.926261 5.987576 38 H 10.217083 9.358614 10.311351 2.404490 2.714442 39 O 5.220524 6.121720 6.467768 7.332981 8.051090 40 H 5.937506 7.004097 7.325192 7.404676 8.253950 41 H 6.076567 5.048075 6.359111 5.907993 6.742905 26 27 28 29 30 26 C 0.000000 27 C 1.527248 0.000000 28 H 7.468788 7.052578 0.000000 29 H 3.707729 2.919112 4.272836 0.000000 30 H 5.402736 5.486353 4.277214 4.291659 0.000000 31 H 1.091088 2.186322 7.964757 4.199072 6.236901 32 H 1.093773 2.154458 8.296332 4.621701 5.755090 33 H 2.148251 1.092703 6.472407 2.231435 5.596749 34 H 2.170786 2.818810 5.739718 2.837105 4.169747 35 H 2.196237 3.416514 6.946239 4.312065 4.243415 36 H 6.048708 5.361178 2.474839 2.454005 4.942156 37 H 7.203760 7.089188 2.478220 4.938534 2.454529 38 H 2.185043 1.091134 7.993935 3.778898 6.484269 39 O 7.524851 8.294017 9.032456 8.563730 4.925611 40 H 7.338161 8.248785 9.542544 8.768719 5.436360 41 H 7.057878 7.431939 8.834958 7.896442 4.646064 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464764 3.047928 0.000000 34 H 2.455737 3.061114 2.678604 0.000000 35 H 2.647047 2.450988 3.799523 1.765666 0.000000 36 H 6.409263 7.001104 4.558166 4.643303 6.209363 37 H 7.883099 7.788686 6.857786 5.542740 6.147966 38 H 2.596097 2.473855 1.757897 3.840380 4.293859 39 O 8.278467 7.188717 8.898048 7.088037 5.802093 40 H 8.014683 6.928783 8.893772 7.027421 5.583894 41 H 8.017209 6.619252 8.159986 7.075801 5.971210 36 37 38 39 40 36 H 0.000000 37 H 4.283690 0.000000 38 H 6.165932 8.107717 0.000000 39 O 9.750973 6.783105 9.064329 0.000000 40 H 10.100162 7.391645 8.980148 0.960024 0.000000 41 H 9.284968 6.751914 8.045256 2.576544 3.093981 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3523388 0.2006840 0.1418278 Leave Link 202 at Sat Mar 3 08:47:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.0209429110 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027722563 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.0181706547 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.42% GePol: Cavity surface area = 393.457 Ang**2 GePol: Cavity volume = 495.261 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0147027075 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.0034679471 Hartrees. Leave Link 301 at Sat Mar 3 08:47:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41002 LenP2D= 88386. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.13D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 08:47:33 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:47:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000031 0.000048 0.000019 Rot= 1.000000 -0.000001 -0.000005 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18709545896 Leave Link 401 at Sat Mar 3 08:47:41 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2051 1770. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 7.68D-13 for 886 871. E= -1403.72514353104 DIIS: error= 9.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72514353104 IErMin= 1 ErrMin= 9.32D-05 ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.04D-03 OVMax= 6.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72515993821 Delta-E= -0.000016407172 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72515993821 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-01 0.110D+01 Coeff: -0.983D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.08D-04 DE=-1.64D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.07D+00 E= -1403.72516074179 Delta-E= -0.000000803576 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72516074179 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.384D+00 0.665D+00 Coeff: -0.484D-01 0.384D+00 0.665D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=4.46D-05 DE=-8.04D-07 OVMax= 8.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 1.00D+00 1.08D+00 8.54D-01 E= -1403.72516082753 Delta-E= -0.000000085742 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72516082753 IErMin= 4 ErrMin= 5.70D-06 ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.102D+00 0.301D+00 0.798D+00 Coeff: 0.264D-02-0.102D+00 0.301D+00 0.798D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.54D-05 DE=-8.57D-08 OVMax= 2.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.01D+00 9.02D-01 E= -1403.72516085139 Delta-E= -0.000000023864 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72516085139 IErMin= 5 ErrMin= 7.52D-07 ErrMax= 7.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.541D-01 0.855D-01 0.291D+00 0.675D+00 Coeff: 0.291D-02-0.541D-01 0.855D-01 0.291D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=3.16D-06 DE=-2.39D-08 OVMax= 7.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 1.08D+00 1.03D+00 9.40D-01 9.11D-01 E= -1403.72516085211 Delta-E= -0.000000000714 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72516085211 IErMin= 6 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.105D-01-0.201D-02 0.200D-01 0.301D+00 0.690D+00 Coeff: 0.970D-03-0.105D-01-0.201D-02 0.200D-01 0.301D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.16D-06 DE=-7.14D-10 OVMax= 4.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.03D+00 9.45D-01 9.83D-01 CP: 9.53D-01 E= -1403.72516085240 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72516085240 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-04 0.400D-02-0.124D-01-0.342D-01 0.110D-01 0.248D+00 Coeff-Com: 0.784D+00 Coeff: -0.648D-04 0.400D-02-0.124D-01-0.342D-01 0.110D-01 0.248D+00 Coeff: 0.784D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=5.17D-07 DE=-2.96D-10 OVMax= 1.68D-06 Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1403.72516085 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0035 KE= 1.398790070839D+03 PE=-6.856941934823D+03 EE= 2.276423235184D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.23 (included in total energy above) Leave Link 502 at Sat Mar 3 08:59:27 2018, MaxMem= 3087007744 cpu: 8404.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:59:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55035827D+02 Leave Link 801 at Sat Mar 3 08:59:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:59:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:59:28 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:59:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:59:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41002 LenP2D= 88386. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 374 Leave Link 701 at Sat Mar 3 08:59:48 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:59:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:03:39 2018, MaxMem= 3087007744 cpu: 2774.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53540924D+00-3.53939108D-01 4.46359934D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000245567 -0.000106073 0.000172146 2 6 -0.000045489 -0.000011352 0.000066418 3 6 -0.000025692 -0.000024037 0.000028334 4 6 -0.000012056 0.000028172 0.000103488 5 6 0.000022841 0.000003363 0.000028115 6 6 0.000036501 0.000056287 0.000103860 7 6 0.000055400 0.000042810 0.000066538 8 8 -0.000045886 0.000020682 -0.000151535 9 14 -0.000045402 0.000042996 -0.000155241 10 1 -0.000014536 -0.000007317 -0.000006131 11 6 -0.000001902 -0.000021061 0.000073027 12 6 -0.000145715 0.000055316 0.000020617 13 6 0.000048785 -0.000016094 -0.000057380 14 6 0.000037792 -0.000020710 -0.000063784 15 6 0.000116982 -0.000052607 -0.000045316 16 6 0.000100080 -0.000054820 -0.000061762 17 6 0.000178731 -0.000086900 -0.000043464 18 6 0.000169159 -0.000092197 -0.000049537 19 1 -0.000000720 0.000002203 -0.000005237 20 1 0.000010586 -0.000004314 -0.000003386 21 1 0.000007834 -0.000004842 -0.000005561 22 1 0.000018958 -0.000011338 -0.000003770 23 1 0.000017961 -0.000010582 -0.000005543 24 1 -0.000017045 0.000003051 0.000004229 25 1 -0.000013425 0.000006170 0.000001111 26 6 -0.000047407 0.000043834 0.000029175 27 6 -0.000088055 0.000106323 -0.000010729 28 1 0.000007911 0.000005346 0.000004593 29 1 -0.000005541 -0.000004473 0.000000342 30 1 -0.000000311 0.000002149 0.000011702 31 1 -0.000000615 0.000007844 0.000001429 32 1 -0.000007883 0.000000158 0.000005473 33 1 -0.000003510 0.000013384 -0.000004622 34 1 0.000004773 0.000002659 0.000003339 35 1 0.000003827 -0.000005546 0.000009855 36 1 0.000002528 -0.000000436 -0.000000366 37 1 0.000006463 0.000006659 0.000010258 38 1 -0.000013683 0.000011919 -0.000002087 39 8 -0.000059087 0.000067479 -0.000062325 40 1 -0.000005427 0.000003541 -0.000002583 41 1 -0.000002156 0.000002352 -0.000003691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245567 RMS 0.000056974 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:03:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 300 Point Number: 206 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.694577 -0.334619 -1.090677 2 6 1.806338 -0.433821 0.735419 3 6 2.989008 -0.727244 1.417170 4 6 0.642704 -0.223942 1.473258 5 6 3.006180 -0.815104 2.800036 6 6 0.656076 -0.323143 2.859646 7 6 1.836184 -0.616782 3.524226 8 8 -1.432470 -0.242730 -2.285935 9 14 -2.672138 0.718934 -1.830537 10 1 -0.528628 -0.056407 -1.981506 11 6 2.089030 -2.080394 -1.625943 12 6 3.370318 0.293438 -1.620940 13 6 -2.705176 1.057311 -0.002424 14 6 -3.159058 0.096030 0.906018 15 6 -2.216667 2.264424 0.500320 16 6 -3.121940 0.333675 2.272267 17 6 -2.173688 2.507461 1.867524 18 6 -2.627382 1.540718 2.753493 19 1 -3.550327 -0.845993 0.538346 20 1 -1.866332 3.030185 -0.184289 21 1 -3.479979 -0.418968 2.963719 22 1 -1.790718 3.448880 2.240590 23 1 -2.599033 1.727810 3.819950 24 1 3.210812 0.952559 -2.475805 25 1 3.827369 0.892280 -0.833101 26 6 3.239099 -1.945088 -2.625492 27 6 4.207944 -0.921117 -2.037863 28 1 1.848902 -0.688595 4.604403 29 1 3.907470 -0.890113 0.865577 30 1 -0.284867 0.022310 0.966244 31 1 3.720040 -2.906343 -2.812995 32 1 2.856987 -1.577868 -3.582298 33 1 4.702269 -1.357386 -1.166478 34 1 2.399625 -2.663104 -0.756789 35 1 1.208049 -2.556014 -2.055349 36 1 3.931790 -1.040061 3.314876 37 1 -0.259735 -0.161795 3.413729 38 1 4.989391 -0.642703 -2.746666 39 8 -4.042660 -0.092581 -2.216120 40 1 -3.988281 -0.715540 -2.944551 41 1 -2.599933 2.018583 -2.532509 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 23.91030 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. Point Number207 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:03:40 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.691691 -0.335837 -1.088661 2 6 0 1.804999 -0.434170 0.737383 3 6 0 2.988238 -0.727984 1.418006 4 6 0 0.642320 -0.223067 1.476361 5 6 0 3.006900 -0.815029 2.800894 6 6 0 0.657192 -0.321440 2.862803 7 6 0 1.837827 -0.615478 3.526252 8 8 0 -1.433714 -0.242300 -2.289460 9 14 0 -2.672721 0.719489 -1.832542 10 1 0 -0.530278 -0.058239 -1.982402 11 6 0 2.088934 -2.080991 -1.623762 12 6 0 3.365950 0.295128 -1.620285 13 6 0 -2.703731 1.056753 -0.004178 14 6 0 -3.157913 0.095408 0.904038 15 6 0 -2.213116 2.262869 0.498922 16 6 0 -3.118953 0.331968 2.270430 17 6 0 -2.168300 2.504823 1.866257 18 6 0 -2.622265 1.537990 2.751999 19 1 0 -3.550808 -0.845823 0.536080 20 1 0 -1.862516 3.028670 -0.185507 21 1 0 -3.477194 -0.420731 2.961716 22 1 0 -1.783684 3.445452 2.239622 23 1 0 -2.592478 1.724247 3.818567 24 1 0 3.204604 0.954211 -2.474829 25 1 0 3.822685 0.894495 -0.832666 26 6 0 3.237649 -1.943755 -2.624598 27 6 0 4.205282 -0.917917 -2.038207 28 1 0 1.851675 -0.686676 4.606458 29 1 0 3.905954 -0.891844 0.865450 30 1 0 -0.285662 0.023507 0.970256 31 1 0 3.720138 -2.904166 -2.812458 32 1 0 2.853816 -1.577405 -3.581045 33 1 0 4.701521 -1.353187 -1.167416 34 1 0 2.401640 -2.662838 -0.754782 35 1 0 1.208403 -2.558434 -2.052068 36 1 0 3.932922 -1.040310 3.314848 37 1 0 -0.257894 -0.159139 3.417804 38 1 0 4.985335 -0.638084 -2.747988 39 8 0 -4.043988 -0.091081 -2.217511 40 1 0 -3.990227 -0.714442 -2.945642 41 1 0 -2.600756 2.019499 -2.533853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832197 0.000000 3 C 2.849245 1.396291 0.000000 4 C 2.773667 1.393727 2.400349 0.000000 5 C 4.133768 2.418201 1.385750 2.774175 0.000000 6 C 4.084662 2.418177 2.772452 1.390007 2.401789 7 C 4.625687 2.794949 2.404331 2.405260 1.390215 8 O 3.349451 4.437101 5.790929 4.300198 6.779291 9 Si 4.551391 5.290125 6.686382 4.777735 7.488763 10 H 2.411012 3.604452 4.938754 3.655844 5.997023 11 C 1.868073 2.892688 3.448439 3.892985 4.692857 12 C 1.866517 2.920110 3.228102 4.156429 4.572548 13 C 4.736575 4.806393 6.132406 3.876338 6.631991 14 C 5.260748 4.993868 6.222323 3.856261 6.513976 15 C 4.951890 4.845218 6.069927 3.910088 6.482369 16 C 5.905230 5.213684 6.256829 3.884043 6.254844 17 C 5.630313 5.069433 6.102611 3.936114 6.219137 18 C 6.072241 5.248692 6.196122 3.922512 6.101360 19 H 5.512137 5.375374 6.599303 4.342151 6.937858 20 H 4.976744 5.127734 6.341413 4.428296 6.885044 21 H 6.567353 5.731440 6.654266 4.383578 6.498063 22 H 6.119955 5.494255 6.392485 4.463866 6.435560 23 H 6.832199 5.787078 6.551376 4.443184 6.231903 24 H 2.423756 3.768926 4.246264 4.854192 5.567993 25 H 2.473942 2.881226 2.897286 4.085985 4.097650 26 C 2.708227 3.954017 4.228824 5.149210 5.546462 27 C 2.749290 3.701252 3.669152 5.052692 4.986341 28 H 5.708157 3.877586 3.385219 3.387474 2.147342 29 H 3.005104 2.154037 1.083684 3.387001 2.135449 30 H 2.877185 2.152804 3.388753 1.085400 3.859449 31 H 3.698971 4.729694 4.813343 5.920745 6.031826 32 H 3.017284 4.588662 5.072484 5.683510 6.429136 33 H 3.178094 3.586459 3.163957 4.974318 4.348429 34 H 2.455695 2.747635 2.967957 3.745089 4.052601 35 H 2.470153 3.556608 4.308106 4.268981 5.461254 36 H 4.991021 3.396879 2.141958 3.856939 1.082782 37 H 4.913281 3.393498 3.854886 2.140952 3.386687 38 H 3.700380 4.722704 4.620821 6.072820 5.893692 39 O 5.850830 6.561993 7.941967 5.968550 8.684671 40 H 5.989650 6.872254 8.230467 6.423088 9.054976 41 H 5.105026 6.011003 7.375819 5.623919 8.242565 6 7 8 9 10 6 C 0.000000 7 C 1.385829 0.000000 8 O 5.560933 6.683170 0.000000 9 Si 5.849626 7.130488 1.633692 0.000000 10 H 4.995535 6.021936 0.971783 2.284159 0.000000 11 C 5.027441 5.360357 4.029018 5.528076 3.328726 12 C 5.274050 5.445293 4.875798 6.057283 3.928942 13 C 4.627613 5.990496 2.919417 1.859469 3.143323 14 C 4.308776 5.686720 3.644906 2.848466 3.906355 15 C 4.528273 5.818914 3.828631 2.833546 3.791630 16 C 3.877772 5.200424 4.895141 4.145319 4.994004 17 C 4.118771 5.342370 5.035503 4.137992 4.905567 18 C 3.771551 5.012915 5.477080 4.657307 5.416541 19 H 4.836929 6.166974 3.581899 2.971802 4.010816 20 H 5.183084 6.383534 3.912765 2.949826 3.812177 21 H 4.136761 5.348465 5.637597 4.993214 5.767150 22 H 4.531634 5.591236 5.851033 4.980340 5.627821 23 H 3.957105 5.018701 6.520586 5.740298 6.409460 24 H 6.050364 6.351770 4.793745 5.916973 3.900881 25 H 5.015509 5.021937 5.571740 6.574244 4.601943 26 C 6.277120 6.446455 4.982861 6.530903 4.262025 27 C 6.079854 6.054710 5.684881 7.073211 4.813282 28 H 2.144882 1.082638 7.651467 7.994259 7.034324 29 H 3.856064 3.381331 6.235978 7.290714 5.337163 30 H 2.142358 3.383878 3.466183 3.746747 2.963901 31 H 6.946992 6.997174 5.824195 7.413484 5.182116 32 H 6.922844 7.243701 4.672645 6.235029 4.039259 33 H 5.802048 5.547565 6.335154 7.688812 5.450946 34 H 4.648889 4.778790 4.787921 6.192806 4.109395 35 H 5.428069 5.940447 3.521593 5.084888 3.046118 36 H 3.384010 2.148162 7.800377 8.557280 6.996105 37 H 1.082474 2.147569 5.827722 5.845469 5.408013 38 H 7.093240 7.019503 6.447564 7.831147 5.598600 39 O 6.925586 8.237812 2.615640 1.638779 3.521720 40 H 7.449227 8.709846 2.681277 2.242983 3.650984 41 H 6.724442 7.960465 2.556843 1.478865 2.984623 11 12 13 14 15 11 C 0.000000 12 C 2.697540 0.000000 13 C 5.952993 6.327156 0.000000 14 C 6.217385 6.998063 1.398327 0.000000 15 C 6.471672 6.284029 1.395897 2.398884 0.000000 16 C 6.936078 7.562604 2.423130 1.387265 2.772573 17 C 7.164772 6.904104 2.425309 2.776775 1.389301 18 C 7.378327 7.517999 2.799060 2.404771 2.401918 19 H 6.164190 7.334386 2.151560 1.084286 3.384489 20 H 6.617489 6.071877 2.151506 3.386618 1.085271 21 H 7.400327 8.266548 3.402606 2.145315 3.855510 22 H 7.775890 7.165344 3.403969 3.859415 2.147778 23 H 8.124924 8.193068 3.882178 3.386342 3.384387 24 H 3.343872 1.091177 6.404924 7.255060 6.317236 25 H 3.533446 1.090042 6.580793 7.237640 6.330598 26 C 1.529723 2.457174 7.153296 7.583711 7.560615 27 C 2.450191 1.533171 7.468002 7.993764 7.599359 28 H 6.388744 6.483001 6.711872 6.278180 6.488004 29 H 3.303302 2.807024 6.945590 7.132627 6.894170 30 H 4.098359 4.485416 2.804313 2.873913 2.991985 31 H 2.179781 3.432522 8.052416 8.373612 8.536216 32 H 2.160926 2.759209 7.114709 7.684735 7.554312 33 H 2.750194 2.169282 7.873925 8.255910 7.979020 34 H 1.091539 3.229327 6.361099 6.424036 6.865155 35 H 1.089373 3.603368 5.706857 5.903063 6.438890 36 H 5.373377 5.143967 7.710951 7.575078 7.524242 37 H 5.883749 6.222616 4.378410 3.846287 4.267188 38 H 3.425639 2.182889 8.338028 8.954763 8.412827 39 O 6.474952 7.443992 2.830663 3.250227 4.033879 40 H 6.369538 7.542489 3.666663 4.021025 4.887486 41 H 6.295670 6.277710 2.708642 3.978900 3.067119 16 17 18 19 20 16 C 0.000000 17 C 2.405909 0.000000 18 C 1.390359 1.387584 0.000000 19 H 2.140481 3.861027 3.384532 0.000000 20 H 3.857779 2.139546 3.380575 4.287506 0.000000 21 H 1.082944 3.387049 2.147434 2.463703 4.940705 22 H 3.387872 1.082642 2.145731 4.943665 2.461945 23 H 2.147638 2.144934 1.083119 4.277661 4.273989 24 H 7.930450 7.079373 7.849391 7.611917 5.934650 25 H 7.624433 6.765298 7.402790 7.698739 6.106966 26 C 8.339460 8.317567 8.681529 7.568255 7.529001 27 C 8.589003 8.220860 8.694421 8.172459 7.471694 28 H 5.585858 5.818468 5.329569 6.766102 7.110692 29 H 7.267806 7.031040 7.216703 7.464174 7.053381 30 H 3.132592 3.240999 3.305750 3.406673 3.585144 31 H 9.114904 9.263976 9.535304 8.265357 8.559523 32 H 8.576679 8.459275 8.933118 7.648865 7.415482 33 H 8.707373 8.442859 8.795372 8.441579 7.953075 34 H 6.971207 7.379630 7.428601 6.356061 7.134449 35 H 6.764940 7.238230 7.384699 5.681692 6.643065 36 H 7.259676 7.203562 7.066464 7.985336 7.899126 37 H 3.121428 3.626795 2.985598 4.429351 5.071567 38 H 9.581492 9.074339 9.636428 9.148442 8.179514 39 O 4.601768 5.189806 5.419520 2.897434 4.315171 40 H 5.390871 6.069387 6.277570 3.511800 5.114331 41 H 5.118342 4.447868 5.307782 4.305480 2.660480 21 22 23 24 25 21 H 0.000000 22 H 4.282145 0.000000 23 H 2.473428 2.471794 0.000000 24 H 8.723125 7.301736 8.591039 0.000000 25 H 8.331590 6.883147 7.967232 1.755645 0.000000 26 C 8.866545 8.827116 9.431808 2.902022 3.407191 27 C 9.179698 8.556081 9.353736 2.167224 2.210100 28 H 5.583257 5.991013 5.117013 7.393751 5.997420 29 H 7.689418 7.285085 7.602266 3.880370 2.466077 30 H 3.788026 3.945259 4.040643 4.991670 4.570303 31 H 9.555633 9.804755 10.258744 3.907280 4.284847 32 H 9.177543 8.978622 9.763057 2.784931 3.821332 33 H 9.209267 8.757439 9.355910 3.045353 2.436490 34 H 7.307537 7.987153 8.068659 4.084893 3.831456 35 H 7.187671 7.963532 8.200757 4.062292 4.499348 36 H 7.444354 7.345595 7.104742 6.166759 4.577936 37 H 3.261954 4.087692 3.026225 6.924706 5.985630 38 H 10.210894 9.347253 10.301627 2.404376 2.714592 39 O 5.220566 6.122260 6.468117 7.328092 8.048211 40 H 5.936863 7.004321 7.324987 7.400787 8.251966 41 H 6.076524 5.048466 6.359284 5.902586 6.739456 26 27 28 29 30 26 C 0.000000 27 C 1.527257 0.000000 28 H 7.469227 7.052978 0.000000 29 H 3.705885 2.919160 4.272856 0.000000 30 H 5.404333 5.486867 4.277212 4.291678 0.000000 31 H 1.091089 2.186325 7.965471 4.196543 6.239121 32 H 1.093769 2.154469 8.296558 4.620422 5.756177 33 H 2.148273 1.092699 6.473289 2.231212 5.597940 34 H 2.170760 2.818697 5.740259 2.832761 4.172985 35 H 2.196238 3.416545 6.946456 4.308853 4.246539 36 H 6.047863 5.361376 2.474854 2.454042 4.942194 37 H 7.205158 7.089692 2.478200 4.938522 2.454511 38 H 2.185042 1.091136 7.994377 3.779734 6.484324 39 O 7.524650 8.292543 9.037706 8.564312 4.929503 40 H 7.338697 8.248104 9.547922 8.769582 5.440829 41 H 7.057095 7.429417 8.839206 7.897370 4.649991 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464714 3.047933 0.000000 34 H 2.455749 3.061109 2.678601 0.000000 35 H 2.646986 2.451035 3.799619 1.765691 0.000000 36 H 6.408051 7.000448 4.558434 4.641047 6.207374 37 H 7.885181 7.789615 6.858993 5.545459 6.150296 38 H 2.596152 2.473798 1.757877 3.840309 4.293864 39 O 8.279436 7.186660 8.898289 7.092223 5.805412 40 H 8.016380 6.927436 8.894750 7.032218 5.587892 41 H 8.017094 6.617150 8.158763 7.079078 5.974887 36 37 38 39 40 36 H 0.000000 37 H 4.283690 0.000000 38 H 6.166631 8.107887 0.000000 39 O 9.753929 6.789397 9.061417 0.000000 40 H 10.103278 7.398116 8.978063 0.960023 0.000000 41 H 9.287556 6.757047 8.040981 2.576342 3.094290 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3521171 0.2009228 0.1419035 Leave Link 202 at Sat Mar 3 09:03:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.2235769535 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027728433 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.2208041102 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.97D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.51% GePol: Cavity surface area = 393.396 Ang**2 GePol: Cavity volume = 495.249 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146993071 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.2061048031 Hartrees. Leave Link 301 at Sat Mar 3 09:03:40 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41007 LenP2D= 88402. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 09:03:43 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:03:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000030 0.000048 0.000018 Rot= 1.000000 -0.000001 -0.000006 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18707354854 Leave Link 401 at Sat Mar 3 09:03:51 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2052 1771. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 2392 2370. E= -1403.72516349356 DIIS: error= 9.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72516349356 IErMin= 1 ErrMin= 9.19D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.04D-03 OVMax= 6.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72517983864 Delta-E= -0.000016345072 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72517983864 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.09D-04 DE=-1.63D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.07D+00 E= -1403.72518064233 Delta-E= -0.000000803698 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72518064233 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.378D+00 0.670D+00 Coeff: -0.479D-01 0.378D+00 0.670D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=4.40D-05 DE=-8.04D-07 OVMax= 8.09D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 1.08D+00 8.59D-01 E= -1403.72518072553 Delta-E= -0.000000083197 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72518072553 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.102D+00 0.307D+00 0.793D+00 Coeff: 0.265D-02-0.102D+00 0.307D+00 0.793D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.55D-05 DE=-8.32D-08 OVMax= 2.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.02D+00 8.96D-01 E= -1403.72518074939 Delta-E= -0.000000023861 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72518074939 IErMin= 5 ErrMin= 7.40D-07 ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.538D-01 0.863D-01 0.286D+00 0.678D+00 Coeff: 0.290D-02-0.538D-01 0.863D-01 0.286D+00 0.678D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=3.12D-06 DE=-2.39D-08 OVMax= 7.57D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.08D+00 1.03D+00 9.34D-01 9.11D-01 E= -1403.72518075030 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72518075030 IErMin= 6 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 8.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-03-0.105D-01-0.203D-02 0.198D-01 0.304D+00 0.688D+00 Coeff: 0.966D-03-0.105D-01-0.203D-02 0.198D-01 0.304D+00 0.688D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.14D-06 DE=-9.09D-10 OVMax= 3.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.40D-01 9.83D-01 CP: 9.52D-01 E= -1403.72518075040 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72518075040 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.402D-02-0.126D-01-0.339D-01 0.108D-01 0.247D+00 Coeff-Com: 0.785D+00 Coeff: -0.665D-04 0.402D-02-0.126D-01-0.339D-01 0.108D-01 0.247D+00 Coeff: 0.785D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=5.08D-07 DE=-1.04D-10 OVMax= 1.66D-06 Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1403.72518075 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0035 KE= 1.398790106030D+03 PE=-6.857346365633D+03 EE= 2.276624974050D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Sat Mar 3 09:15:37 2018, MaxMem= 3087007744 cpu: 8405.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:15:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55449549D+02 Leave Link 801 at Sat Mar 3 09:15:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:15:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:15:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:15:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:15:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41007 LenP2D= 88402. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 375 Leave Link 701 at Sat Mar 3 09:15:57 2018, MaxMem= 3087007744 cpu: 236.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:15:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:19:50 2018, MaxMem= 3087007744 cpu: 2782.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53623310D+00-3.54681977D-01 4.48612700D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246406 -0.000104621 0.000173757 2 6 -0.000045444 -0.000011191 0.000066925 3 6 -0.000025966 -0.000025524 0.000028564 4 6 -0.000011661 0.000029934 0.000104319 5 6 0.000022664 0.000002082 0.000028352 6 6 0.000037180 0.000058359 0.000104428 7 6 0.000055809 0.000043449 0.000066895 8 8 -0.000045295 0.000022821 -0.000153812 9 14 -0.000045577 0.000042899 -0.000155886 10 1 -0.000014214 -0.000007099 -0.000006202 11 6 -0.000002983 -0.000020385 0.000073182 12 6 -0.000146040 0.000055261 0.000021146 13 6 0.000049612 -0.000016783 -0.000057697 14 6 0.000038274 -0.000021264 -0.000064194 15 6 0.000118083 -0.000053480 -0.000045585 16 6 0.000100166 -0.000055462 -0.000062124 17 6 0.000179391 -0.000087909 -0.000043719 18 6 0.000169156 -0.000092980 -0.000049950 19 1 -0.000000708 0.000002140 -0.000005290 20 1 0.000010720 -0.000004398 -0.000003385 21 1 0.000007818 -0.000004883 -0.000005596 22 1 0.000019050 -0.000011387 -0.000003755 23 1 0.000017750 -0.000010484 -0.000005356 24 1 -0.000017052 0.000003089 0.000004331 25 1 -0.000013370 0.000006119 0.000001193 26 6 -0.000049400 0.000044490 0.000028629 27 6 -0.000089317 0.000106166 -0.000011257 28 1 0.000007970 0.000005414 0.000004609 29 1 -0.000005665 -0.000004724 0.000000382 30 1 0.000000244 0.000002164 0.000011726 31 1 -0.000000820 0.000007874 0.000001290 32 1 -0.000008094 0.000000260 0.000005485 33 1 -0.000003600 0.000013318 -0.000004700 34 1 0.000004714 0.000002759 0.000003256 35 1 0.000003792 -0.000005504 0.000009928 36 1 0.000002470 -0.000000652 -0.000000360 37 1 0.000006621 0.000007060 0.000010285 38 1 -0.000013827 0.000011908 -0.000002132 39 8 -0.000058351 0.000065410 -0.000061501 40 1 -0.000005361 0.000003401 -0.000002503 41 1 -0.000002333 0.000002352 -0.000003679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246406 RMS 0.000057262 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:19:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 300 Point Number: 207 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.691691 -0.335837 -1.088661 2 6 1.804999 -0.434170 0.737383 3 6 2.988238 -0.727984 1.418006 4 6 0.642320 -0.223067 1.476361 5 6 3.006900 -0.815029 2.800894 6 6 0.657192 -0.321440 2.862803 7 6 1.837827 -0.615478 3.526252 8 8 -1.433714 -0.242300 -2.289460 9 14 -2.672721 0.719489 -1.832542 10 1 -0.530278 -0.058239 -1.982402 11 6 2.088934 -2.080991 -1.623762 12 6 3.365950 0.295128 -1.620285 13 6 -2.703731 1.056753 -0.004178 14 6 -3.157913 0.095408 0.904038 15 6 -2.213116 2.262869 0.498922 16 6 -3.118953 0.331968 2.270430 17 6 -2.168300 2.504823 1.866257 18 6 -2.622265 1.537990 2.751999 19 1 -3.550808 -0.845823 0.536080 20 1 -1.862516 3.028670 -0.185507 21 1 -3.477194 -0.420731 2.961716 22 1 -1.783684 3.445452 2.239622 23 1 -2.592478 1.724247 3.818567 24 1 3.204604 0.954211 -2.474829 25 1 3.822685 0.894495 -0.832666 26 6 3.237649 -1.943755 -2.624598 27 6 4.205282 -0.917917 -2.038207 28 1 1.851675 -0.686676 4.606458 29 1 3.905954 -0.891844 0.865450 30 1 -0.285662 0.023507 0.970256 31 1 3.720138 -2.904166 -2.812458 32 1 2.853816 -1.577405 -3.581045 33 1 4.701521 -1.353187 -1.167416 34 1 2.401640 -2.662838 -0.754782 35 1 1.208403 -2.558434 -2.052068 36 1 3.932922 -1.040310 3.314848 37 1 -0.257894 -0.159139 3.417804 38 1 4.985335 -0.638084 -2.747988 39 8 -4.043988 -0.091081 -2.217511 40 1 -3.990227 -0.714442 -2.945642 41 1 -2.600756 2.019499 -2.533853 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.02675 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. Point Number208 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:19:50 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.688809 -0.337036 -1.086636 2 6 0 1.803671 -0.434517 0.739353 3 6 0 2.987467 -0.728765 1.418847 4 6 0 0.641958 -0.222154 1.479469 5 6 0 3.007616 -0.814991 2.801755 6 6 0 0.658326 -0.319686 2.865962 7 6 0 1.839476 -0.614162 3.528282 8 8 0 -1.434933 -0.241822 -2.293020 9 14 0 -2.673303 0.720040 -1.834547 10 1 0 -0.531912 -0.060012 -1.983349 11 6 0 2.088809 -2.081565 -1.621586 12 6 0 3.361591 0.296807 -1.619619 13 6 0 -2.702267 1.056178 -0.005929 14 6 0 -3.156757 0.094774 0.902059 15 6 0 -2.209551 2.261296 0.497525 16 6 0 -3.115981 0.330253 2.268589 17 6 0 -2.162926 2.502174 1.864989 18 6 0 -2.617183 1.535259 2.750502 19 1 0 -3.551272 -0.845665 0.533815 20 1 0 -1.858675 3.027133 -0.186722 21 1 0 -3.474436 -0.422498 2.959707 22 1 0 -1.776672 3.442013 2.238649 23 1 0 -2.585993 1.720691 3.817178 24 1 0 3.198414 0.955869 -2.473826 25 1 0 3.818028 0.896676 -0.832211 26 6 0 3.236151 -1.942409 -2.623726 27 6 0 4.202596 -0.914735 -2.038565 28 1 0 1.854456 -0.684738 4.608514 29 1 0 3.904429 -0.893650 0.865326 30 1 0 -0.286423 0.024755 0.974265 31 1 0 3.720164 -2.901977 -2.811972 32 1 0 2.850590 -1.576905 -3.579797 33 1 0 4.700745 -1.349026 -1.168381 34 1 0 2.403637 -2.662553 -0.752791 35 1 0 1.208723 -2.560822 -2.048780 36 1 0 3.934041 -1.040631 3.314823 37 1 0 -0.256029 -0.156401 3.421878 38 1 0 4.981250 -0.633491 -2.749327 39 8 0 -4.045293 -0.089631 -2.218875 40 1 0 -3.992139 -0.713399 -2.946701 41 1 0 -2.601639 2.020416 -2.535190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832193 0.000000 3 C 2.849107 1.396305 0.000000 4 C 2.773804 1.393717 2.400363 0.000000 5 C 4.133676 2.418211 1.385740 2.774209 0.000000 6 C 4.084756 2.418154 2.772433 1.390016 2.401794 7 C 4.625685 2.794938 2.404315 2.405276 1.390225 8 O 3.349954 4.440831 5.794195 4.306453 6.783915 9 Si 4.550253 5.291621 6.687894 4.781358 7.491626 10 H 2.410900 3.606703 4.940466 3.659968 5.999623 11 C 1.868034 2.892768 3.447012 3.894526 4.691947 12 C 1.866555 2.920051 3.228629 4.155727 4.572739 13 C 4.731862 4.804278 6.130993 3.876129 6.632279 14 C 5.255556 4.991239 6.220673 3.855396 6.514293 15 C 4.945514 4.840645 6.066161 3.906769 6.480112 16 C 5.898205 5.208303 6.252653 3.879430 6.252543 17 C 5.622194 5.062124 6.096274 3.929117 6.214147 18 C 6.063884 5.241058 6.189606 3.914847 6.096283 19 H 5.508449 5.374635 6.599398 4.343524 6.939993 20 H 4.971129 5.123809 6.337958 4.425745 6.882856 21 H 6.560434 5.726127 6.650131 4.379035 6.495845 22 H 6.111325 5.485821 6.384707 4.455586 6.428731 23 H 6.823164 5.778155 6.543339 4.433870 6.224888 24 H 2.423801 3.768687 4.246810 4.853014 5.568133 25 H 2.473934 2.880889 2.898128 4.084490 4.097838 26 C 2.708161 3.954243 4.228141 5.150274 5.546093 27 C 2.749369 3.701659 3.669444 5.053154 4.986645 28 H 5.708158 3.877576 3.385207 3.387486 2.147352 29 H 3.004820 2.154032 1.083693 3.387003 2.135467 30 H 2.877454 2.152814 3.388776 1.085397 3.859480 31 H 3.698934 4.730034 4.812435 5.922269 6.031349 32 H 3.017095 4.588698 5.071935 5.684151 6.428793 33 H 3.178453 3.587312 3.164457 4.975409 4.349006 34 H 2.455699 2.747835 2.965874 3.747272 4.051306 35 H 2.470107 3.556519 4.306368 4.270730 5.460004 36 H 4.990887 3.396895 2.141959 3.856973 1.082781 37 H 4.913423 3.393472 3.854868 2.140948 3.386691 38 H 3.700351 4.723080 4.621463 6.073003 5.894293 39 O 5.850052 6.563570 7.943629 5.972072 8.687716 40 H 5.989546 6.874313 8.232445 6.427065 9.058236 41 H 5.105276 6.012993 7.377704 5.627391 8.245378 6 7 8 9 10 6 C 0.000000 7 C 1.385820 0.000000 8 O 5.568025 6.689391 0.000000 9 Si 5.854534 7.134788 1.633688 0.000000 10 H 4.999992 6.025665 0.971802 2.283896 0.000000 11 C 5.028776 5.360651 4.031407 5.529200 3.329524 12 C 5.273343 5.444959 4.873421 6.053533 3.926701 13 C 4.629724 5.992337 2.919199 1.859481 3.141100 14 C 4.310864 5.688759 3.645066 2.848455 3.903761 15 C 4.527216 5.817935 3.827895 2.833565 3.789153 16 C 3.876167 5.199548 4.895046 4.145313 4.990862 17 C 4.113916 5.338288 5.034732 4.138000 4.902521 18 C 3.766047 5.008669 5.476573 4.657296 5.413187 19 H 4.841103 6.170947 3.582529 2.971767 4.008728 20 H 5.182217 6.382523 3.911792 2.949851 3.810332 21 H 4.135104 5.347680 5.637673 4.993203 5.763996 22 H 4.524723 5.585001 5.850082 4.980362 5.624845 23 H 3.948868 5.011964 6.520040 5.740289 6.405956 24 H 6.049168 6.351142 4.789057 5.911121 3.897168 25 H 5.013954 5.021075 5.569896 6.570635 4.600255 26 C 6.278144 6.446871 4.982006 6.529401 4.260492 27 C 6.080322 6.055119 5.683246 7.070508 4.811357 28 H 2.144872 1.082639 7.658161 7.999190 7.038302 29 H 3.856055 3.381342 6.237693 7.291081 5.337698 30 H 2.142361 3.383883 3.473513 3.751005 2.968995 31 H 6.948527 6.997850 5.824154 7.412880 5.181075 32 H 6.923470 7.243894 4.669470 6.231793 4.036202 33 H 5.803155 5.548470 6.335397 7.687743 5.450360 34 H 4.650862 4.779307 4.792376 6.195761 4.111562 35 H 5.429579 5.940619 3.525100 5.087246 3.047645 36 H 3.384013 2.148172 7.804607 8.559963 6.998355 37 H 1.082474 2.147559 5.835852 5.851612 5.413121 38 H 7.093491 7.019935 6.444302 7.826943 5.595583 39 O 6.930551 8.242297 2.615844 1.638791 3.521392 40 H 7.454455 8.714527 2.681228 2.242981 3.650771 41 H 6.728737 7.964307 2.556868 1.478856 2.986048 11 12 13 14 15 11 C 0.000000 12 C 2.697523 0.000000 13 C 5.950646 6.320681 0.000000 14 C 6.214595 6.992033 1.398320 0.000000 15 C 6.467378 6.275280 1.395903 2.398888 0.000000 16 C 6.931102 7.555013 2.423131 1.387270 2.772582 17 C 7.158500 6.893941 2.425310 2.776780 1.389300 18 C 7.371767 7.508493 2.799049 2.404762 2.401916 19 H 6.163093 7.330088 2.151544 1.084284 3.384485 20 H 6.613642 6.062924 2.151511 3.386619 1.085272 21 H 7.395299 8.259473 3.402606 2.145322 3.855519 22 H 7.768737 7.154041 3.403978 3.859419 2.147787 23 H 8.117332 8.182907 3.882170 3.386339 3.384385 24 H 3.344180 1.091173 6.396766 7.247502 6.307072 25 H 3.533161 1.090041 6.574376 7.231760 6.321558 26 C 1.529720 2.457245 7.149069 7.579613 7.554404 27 C 2.450195 1.533179 7.462789 7.989145 7.591742 28 H 6.389068 6.482633 6.714730 6.281537 6.488105 29 H 3.300356 2.808347 6.943294 7.130124 6.889827 30 H 4.100823 4.484445 2.803732 2.872096 2.987946 31 H 2.179774 3.432565 8.049130 8.370579 8.530750 32 H 2.160921 2.759387 7.109140 7.679176 7.547275 33 H 2.750312 2.169266 7.870252 8.252975 7.972569 34 H 1.091544 3.229068 6.360583 6.423345 6.862149 35 H 1.089374 3.603480 5.705415 5.900598 6.435922 36 H 5.371830 5.144430 7.711328 7.575618 7.522209 37 H 5.885665 6.221677 4.382269 3.850558 4.267710 38 H 3.425628 2.182886 8.331725 8.949309 8.404134 39 O 6.477019 7.441128 2.830853 3.250190 4.034308 40 H 6.372263 7.540491 3.666512 4.020443 4.887650 41 H 6.297716 6.274489 2.708697 3.978810 3.067428 16 17 18 19 20 16 C 0.000000 17 C 2.405919 0.000000 18 C 1.390353 1.387591 0.000000 19 H 2.140491 3.861030 3.384527 0.000000 20 H 3.857789 2.139549 3.380579 4.287496 0.000000 21 H 1.082944 3.387059 2.147431 2.463722 4.940714 22 H 3.387875 1.082641 2.145731 4.943667 2.461966 23 H 2.147634 2.144935 1.083122 4.277665 4.273991 24 H 7.921710 7.068263 7.839035 7.605899 5.924114 25 H 7.616842 6.754577 7.392940 7.694696 6.097578 26 C 8.333626 8.309808 8.673986 7.565846 7.522804 27 C 8.582724 8.211751 8.686024 8.169723 7.463688 28 H 5.586654 5.815729 5.326928 6.771334 7.110529 29 H 7.263143 7.024510 7.210056 7.463221 7.049305 30 H 3.126501 3.232995 3.296830 3.407472 3.582477 31 H 9.110012 9.256866 9.528492 8.264169 8.553931 32 H 8.569763 8.451030 8.924953 7.644629 7.408596 33 H 8.702525 8.434633 8.787993 8.440771 7.946093 34 H 6.967914 7.374325 7.423162 6.357466 7.131638 35 H 6.760256 7.233224 7.378926 5.680590 6.640891 36 H 7.257875 7.199062 7.062026 7.987610 7.897030 37 H 3.121896 3.623283 2.981192 4.435607 5.072017 38 H 9.574625 9.064411 9.627450 9.144832 8.170170 39 O 4.601876 5.190251 5.419823 2.897059 4.315689 40 H 5.390373 6.069456 6.277348 3.510820 5.114757 41 H 5.118349 4.448160 5.307934 4.305231 2.660972 21 22 23 24 25 21 H 0.000000 22 H 4.282145 0.000000 23 H 2.473427 2.471782 0.000000 24 H 8.714936 7.289706 8.580271 0.000000 25 H 8.324595 6.870923 7.956589 1.755655 0.000000 26 C 8.860973 8.818338 9.423423 2.902397 3.407127 27 C 9.173976 8.545610 9.344524 2.167254 2.210066 28 H 5.584302 5.985936 5.111741 7.393061 5.996496 29 H 7.684794 7.277286 7.594326 3.881895 2.468676 30 H 3.782254 3.936644 4.030680 4.990029 4.568382 31 H 9.551041 9.796438 10.250967 3.907627 4.284717 32 H 9.170808 8.969693 9.754271 2.785515 3.821487 33 H 9.205061 8.747504 9.347487 3.045279 2.436263 34 H 7.304262 7.980566 8.061877 4.084925 3.830786 35 H 7.182573 7.957931 8.193942 4.062838 4.499201 36 H 7.442697 7.339243 7.098458 6.167302 4.578701 37 H 3.262293 4.081784 3.018024 6.923124 5.983659 38 H 10.204715 9.335906 10.291955 2.404260 2.714744 39 O 5.220574 6.122800 6.468443 7.323208 8.045338 40 H 5.936186 7.004542 7.324759 7.396899 8.249976 41 H 6.076470 5.048866 6.359454 5.897258 6.736101 26 27 28 29 30 26 C 0.000000 27 C 1.527267 0.000000 28 H 7.469680 7.053391 0.000000 29 H 3.704049 2.919235 4.272878 0.000000 30 H 5.405904 5.487355 4.277208 4.291686 0.000000 31 H 1.091090 2.186329 7.966218 4.194026 6.241321 32 H 1.093765 2.154480 8.296787 4.619148 5.757225 33 H 2.148294 1.092695 6.474191 2.231020 5.599111 34 H 2.170734 2.818570 5.740814 2.828374 4.176215 35 H 2.196238 3.416575 6.946671 4.305614 4.249643 36 H 6.047034 5.361598 2.474867 2.454081 4.942224 37 H 7.206558 7.090194 2.478184 4.938512 2.454496 38 H 2.185043 1.091138 7.994829 3.780601 6.484350 39 O 7.524368 8.291018 9.042922 8.564860 4.933390 40 H 7.339138 8.247358 9.553260 8.770394 5.445289 41 H 7.056317 7.426935 8.843481 7.898367 4.653941 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464668 3.047939 0.000000 34 H 2.455768 3.061104 2.678576 0.000000 35 H 2.646921 2.451088 3.799707 1.765717 0.000000 36 H 6.406869 6.999803 4.558734 4.638777 6.205367 37 H 7.887281 7.790530 6.860207 5.548197 6.152629 38 H 2.596207 2.473746 1.757858 3.840226 4.293871 39 O 8.280301 7.184518 8.898471 7.096339 5.808649 40 H 8.017958 6.925993 8.895654 7.036930 5.591797 41 H 8.016968 6.615038 8.157580 7.082368 5.978561 36 37 38 39 40 36 H 0.000000 37 H 4.283692 0.000000 38 H 6.167360 8.108050 0.000000 39 O 9.756844 6.795666 9.058457 0.000000 40 H 10.106339 7.404564 8.975914 0.960022 0.000000 41 H 9.290198 6.762180 8.036746 2.576139 3.094605 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3518965 0.2011623 0.1419794 Leave Link 202 at Sat Mar 3 09:19:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.4272845633 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027734255 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.4245111378 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.48% GePol: Cavity surface area = 393.338 Ang**2 GePol: Cavity volume = 495.239 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146959922 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.4098151455 Hartrees. Leave Link 301 at Sat Mar 3 09:19:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41000 LenP2D= 88400. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 09:19:54 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:19:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000028 0.000047 0.000018 Rot= 1.000000 -0.000001 -0.000006 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18705170016 Leave Link 401 at Sat Mar 3 09:20:01 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 1948 1673. Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 5.63D-13 for 2452 2368. E= -1403.72518354326 DIIS: error= 9.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72518354326 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 9.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.04D-03 OVMax= 6.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72519982910 Delta-E= -0.000016285839 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72519982910 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.09D-04 DE=-1.63D-05 OVMax= 1.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.07D+00 E= -1403.72520063170 Delta-E= -0.000000802605 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72520063170 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.373D+00 0.675D+00 Coeff: -0.473D-01 0.373D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=4.34D-05 DE=-8.03D-07 OVMax= 8.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.08D+00 8.62D-01 E= -1403.72520071245 Delta-E= -0.000000080745 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72520071245 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 9.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.103D+00 0.312D+00 0.788D+00 Coeff: 0.266D-02-0.103D+00 0.312D+00 0.788D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.56D-05 DE=-8.07D-08 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.02D+00 8.91D-01 E= -1403.72520073649 Delta-E= -0.000000024046 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72520073649 IErMin= 5 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.536D-01 0.871D-01 0.283D+00 0.681D+00 Coeff: 0.288D-02-0.536D-01 0.871D-01 0.283D+00 0.681D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=3.08D-06 DE=-2.40D-08 OVMax= 7.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.79D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.29D-01 9.12D-01 E= -1403.72520073737 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72520073737 IErMin= 6 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-03-0.105D-01-0.205D-02 0.196D-01 0.305D+00 0.687D+00 Coeff: 0.962D-03-0.105D-01-0.205D-02 0.196D-01 0.305D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.13D-06 DE=-8.77D-10 OVMax= 3.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.35D-01 9.83D-01 CP: 9.52D-01 E= -1403.72520073747 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72520073747 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-04 0.403D-02-0.128D-01-0.337D-01 0.106D-01 0.246D+00 Coeff-Com: 0.785D+00 Coeff: -0.680D-04 0.403D-02-0.128D-01-0.337D-01 0.106D-01 0.246D+00 Coeff: 0.785D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=5.01D-07 DE=-1.03D-10 OVMax= 1.64D-06 Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1403.72520074 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 KE= 1.398790150087D+03 PE=-6.857752948389D+03 EE= 2.276827782419D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Sat Mar 3 09:31:47 2018, MaxMem= 3087007744 cpu: 8411.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:31:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.55859529D+02 Leave Link 801 at Sat Mar 3 09:31:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:31:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:31:48 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:31:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:31:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41000 LenP2D= 88400. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 09:32:08 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:32:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:36:00 2018, MaxMem= 3087007744 cpu: 2768.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53700884D+00-3.55431685D-01 4.50853425D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247044 -0.000103637 0.000175291 2 6 -0.000045305 -0.000011147 0.000067458 3 6 -0.000025990 -0.000026826 0.000028828 4 6 -0.000011072 0.000031270 0.000105140 5 6 0.000022678 0.000001017 0.000028600 6 6 0.000038055 0.000060029 0.000104950 7 6 0.000056372 0.000044038 0.000067231 8 8 -0.000044457 0.000025137 -0.000155979 9 14 -0.000045644 0.000042772 -0.000156418 10 1 -0.000014168 -0.000006969 -0.000006368 11 6 -0.000003750 -0.000019865 0.000073342 12 6 -0.000146396 0.000055171 0.000021602 13 6 0.000050503 -0.000017531 -0.000057994 14 6 0.000038831 -0.000021824 -0.000064590 15 6 0.000118893 -0.000054180 -0.000045808 16 6 0.000099933 -0.000055927 -0.000062375 17 6 0.000179390 -0.000088645 -0.000044000 18 6 0.000168369 -0.000093217 -0.000050293 19 1 -0.000000680 0.000002046 -0.000005349 20 1 0.000010825 -0.000004467 -0.000003384 21 1 0.000007762 -0.000004900 -0.000005624 22 1 0.000019058 -0.000011376 -0.000003729 23 1 0.000017629 -0.000010441 -0.000005258 24 1 -0.000017098 0.000003102 0.000004440 25 1 -0.000013336 0.000006072 0.000001264 26 6 -0.000051117 0.000045103 0.000028035 27 6 -0.000090440 0.000106105 -0.000011834 28 1 0.000008041 0.000005482 0.000004594 29 1 -0.000005759 -0.000004901 0.000000424 30 1 0.000000584 0.000002146 0.000011623 31 1 -0.000001004 0.000007929 0.000001152 32 1 -0.000008277 0.000000339 0.000005506 33 1 -0.000003689 0.000013284 -0.000004807 34 1 0.000004667 0.000002860 0.000003147 35 1 0.000003814 -0.000005465 0.000010014 36 1 0.000002434 -0.000000830 -0.000000353 37 1 0.000006799 0.000007289 0.000010319 38 1 -0.000013988 0.000011952 -0.000002174 39 8 -0.000057619 0.000063391 -0.000060547 40 1 -0.000005295 0.000003260 -0.000002412 41 1 -0.000002507 0.000002353 -0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247044 RMS 0.000057480 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:36:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 300 Point Number: 208 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.688809 -0.337036 -1.086636 2 6 1.803671 -0.434517 0.739353 3 6 2.987467 -0.728765 1.418847 4 6 0.641958 -0.222154 1.479469 5 6 3.007616 -0.814991 2.801755 6 6 0.658326 -0.319686 2.865962 7 6 1.839476 -0.614162 3.528282 8 8 -1.434933 -0.241822 -2.293020 9 14 -2.673303 0.720040 -1.834547 10 1 -0.531912 -0.060012 -1.983349 11 6 2.088809 -2.081565 -1.621586 12 6 3.361591 0.296807 -1.619619 13 6 -2.702267 1.056178 -0.005929 14 6 -3.156757 0.094774 0.902059 15 6 -2.209551 2.261296 0.497525 16 6 -3.115981 0.330253 2.268589 17 6 -2.162926 2.502174 1.864989 18 6 -2.617183 1.535259 2.750502 19 1 -3.551272 -0.845665 0.533815 20 1 -1.858675 3.027133 -0.186722 21 1 -3.474436 -0.422498 2.959707 22 1 -1.776672 3.442013 2.238649 23 1 -2.585993 1.720691 3.817178 24 1 3.198414 0.955869 -2.473826 25 1 3.818028 0.896676 -0.832211 26 6 3.236151 -1.942409 -2.623726 27 6 4.202596 -0.914735 -2.038565 28 1 1.854456 -0.684738 4.608514 29 1 3.904429 -0.893650 0.865326 30 1 -0.286423 0.024755 0.974265 31 1 3.720164 -2.901977 -2.811972 32 1 2.850590 -1.576905 -3.579797 33 1 4.700745 -1.349026 -1.168381 34 1 2.403637 -2.662553 -0.752791 35 1 1.208723 -2.560822 -2.048780 36 1 3.934041 -1.040631 3.314823 37 1 -0.256029 -0.156401 3.421878 38 1 4.981250 -0.633491 -2.749327 39 8 -4.045293 -0.089631 -2.218875 40 1 -3.992139 -0.713399 -2.946701 41 1 -2.601639 2.020416 -2.535190 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.14321 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. Point Number209 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:36:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.685930 -0.338224 -1.084599 2 6 0 1.802356 -0.434865 0.741332 3 6 0 2.986702 -0.729578 1.419693 4 6 0 0.641619 -0.221214 1.482586 5 6 0 3.008336 -0.814983 2.802620 6 6 0 0.659481 -0.317893 2.869128 7 6 0 1.841140 -0.612834 3.530315 8 8 0 -1.436128 -0.241295 -2.296619 9 14 0 -2.673884 0.720589 -1.836551 10 1 0 -0.533533 -0.061732 -1.984346 11 6 0 2.088666 -2.082124 -1.619412 12 6 0 3.357233 0.298479 -1.618942 13 6 0 -2.700780 1.055586 -0.007680 14 6 0 -3.155587 0.094127 0.900080 15 6 0 -2.205978 2.259708 0.496128 16 6 0 -3.113030 0.328535 2.266746 17 6 0 -2.157577 2.499519 1.863716 18 6 0 -2.612147 1.532532 2.749000 19 1 0 -3.551712 -0.845522 0.531553 20 1 0 -1.854814 3.025578 -0.187935 21 1 0 -3.471710 -0.424264 2.957693 22 1 0 -1.769698 3.438570 2.237671 23 1 0 -2.579593 1.717151 3.815780 24 1 0 3.192230 0.957535 -2.472798 25 1 0 3.813387 0.898829 -0.831738 26 6 0 3.234611 -1.941048 -2.622875 27 6 0 4.199885 -0.911562 -2.038942 28 1 0 1.857254 -0.682784 4.610573 29 1 0 3.902901 -0.895516 0.865207 30 1 0 -0.287149 0.026028 0.978273 31 1 0 3.720132 -2.899775 -2.811535 32 1 0 2.847311 -1.576372 -3.578554 33 1 0 4.699944 -1.344890 -1.169377 34 1 0 2.405629 -2.662252 -0.750813 35 1 0 1.209020 -2.563191 -2.045480 36 1 0 3.935156 -1.041009 3.314801 37 1 0 -0.254138 -0.153603 3.425956 38 1 0 4.977132 -0.628910 -2.750688 39 8 0 -4.046578 -0.088230 -2.220213 40 1 0 -3.994020 -0.712409 -2.947728 41 1 0 -2.602583 2.021338 -2.536518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832189 0.000000 3 C 2.848973 1.396318 0.000000 4 C 2.773935 1.393705 2.400375 0.000000 5 C 4.133585 2.418220 1.385730 2.774238 0.000000 6 C 4.084846 2.418132 2.772418 1.390024 2.401799 7 C 4.625682 2.794925 2.404302 2.405288 1.390234 8 O 3.350467 4.444591 5.797484 4.312751 6.788564 9 Si 4.549120 5.293135 6.689420 4.785000 7.494498 10 H 2.410810 3.609006 4.942221 3.664155 6.002271 11 C 1.867996 2.892844 3.445579 3.896065 4.691035 12 C 1.866593 2.919988 3.229164 4.155011 4.572935 13 C 4.727123 4.802156 6.129572 3.875918 6.632557 14 C 5.250349 4.988611 6.219020 3.854547 6.514606 15 C 4.939119 4.836072 6.062403 3.903445 6.477862 16 C 5.891188 5.202950 6.248506 3.874858 6.250273 17 C 5.614080 5.054842 6.089977 3.922135 6.209196 18 C 6.055550 5.233472 6.183147 3.907227 6.091266 19 H 5.504742 5.373890 6.599476 4.344911 6.942111 20 H 4.965485 5.119873 6.334504 4.423175 6.880665 21 H 6.553532 5.720852 6.646032 4.374545 6.493666 22 H 6.102706 5.477418 6.376981 4.447317 6.421954 23 H 6.814174 5.769305 6.535392 4.424620 6.217969 24 H 2.423846 3.768442 4.247361 4.851817 5.568273 25 H 2.473926 2.880544 2.898976 4.082977 4.098026 26 C 2.708090 3.954470 4.227467 5.151334 5.545739 27 C 2.749446 3.702067 3.669753 5.053611 4.986967 28 H 5.708157 3.877565 3.385197 3.387495 2.147361 29 H 3.004543 2.154027 1.083703 3.387004 2.135486 30 H 2.877701 2.152811 3.388790 1.085390 3.859503 31 H 3.698895 4.730381 4.811545 5.923799 6.030899 32 H 3.016890 4.588723 5.071387 5.684775 6.428454 33 H 3.178812 3.588171 3.164980 4.976501 4.349610 34 H 2.455704 2.748033 2.963776 3.749462 4.050006 35 H 2.470063 3.556422 4.304616 4.272475 5.458740 36 H 4.990756 3.396909 2.141959 3.857002 1.082780 37 H 4.913558 3.393447 3.854851 2.140944 3.386695 38 H 3.700319 4.723458 4.622123 6.073178 5.894914 39 O 5.849253 6.565130 7.945267 5.975583 8.690732 40 H 5.989415 6.876348 8.234387 6.431026 9.061457 41 H 5.105581 6.015042 7.379652 5.630905 8.248244 6 7 8 9 10 6 C 0.000000 7 C 1.385812 0.000000 8 O 5.575158 6.695647 0.000000 9 Si 5.859452 7.139097 1.633684 0.000000 10 H 5.004509 6.029450 0.971820 2.283632 0.000000 11 C 5.030117 5.360949 4.033786 5.530302 3.330328 12 C 5.272623 5.444620 4.871028 6.049786 3.924453 13 C 4.631827 5.994170 2.918988 1.859493 3.138881 14 C 4.312964 5.690801 3.645261 2.848445 3.901202 15 C 4.526148 5.816954 3.827156 2.833586 3.786675 16 C 3.874606 5.198709 4.894998 4.145311 4.987775 17 C 4.109073 5.334232 5.033978 4.138011 4.899501 18 C 3.760593 5.004479 5.476108 4.657289 5.409888 19 H 4.845286 6.174914 3.583203 2.971733 4.006679 20 H 5.181324 6.381497 3.910794 2.949879 3.808459 21 H 4.133509 5.346945 5.637807 4.993194 5.760908 22 H 4.517817 5.578796 5.849142 4.980387 5.621890 23 H 3.940705 5.005317 6.519543 5.740284 6.402519 24 H 6.047951 6.350502 4.784342 5.905273 3.893430 25 H 5.012379 5.020199 5.568048 6.567046 4.598575 26 C 6.279174 6.447299 4.981105 6.527859 4.258927 27 C 6.080793 6.055538 5.681575 7.067784 4.809411 28 H 2.144863 1.082640 7.664892 8.004128 7.042338 29 H 3.856050 3.381356 6.239421 7.291460 5.338266 30 H 2.142365 3.383886 3.480880 3.755283 2.974141 31 H 6.950081 6.998555 5.824059 7.412224 5.179999 32 H 6.924086 7.244088 4.666222 6.228499 4.033080 33 H 5.804273 5.549395 6.335612 7.686655 5.449766 34 H 4.652851 4.779835 4.796837 6.198701 4.113755 35 H 5.431089 5.940788 3.528608 5.089578 3.049184 36 H 3.384016 2.148182 7.808858 8.562655 7.000652 37 H 1.082473 2.147550 5.844027 5.857760 5.418290 38 H 7.093741 7.020378 6.440987 7.822713 5.592530 39 O 6.935498 8.246757 2.616050 1.638803 3.521054 40 H 7.459660 8.719177 2.681176 2.242980 3.650542 41 H 6.733059 7.968187 2.556889 1.478846 2.987482 11 12 13 14 15 11 C 0.000000 12 C 2.697505 0.000000 13 C 5.948252 6.314183 0.000000 14 C 6.211771 6.985991 1.398313 0.000000 15 C 6.463047 6.266519 1.395909 2.398891 0.000000 16 C 6.926121 7.547436 2.423132 1.387276 2.772591 17 C 7.152217 6.883793 2.425311 2.776784 1.389298 18 C 7.365216 7.499021 2.799039 2.404754 2.401915 19 H 6.161956 7.325769 2.151527 1.084281 3.384480 20 H 6.609749 6.053948 2.151516 3.386620 1.085272 21 H 7.390276 8.252419 3.402606 2.145329 3.855527 22 H 7.761581 7.142763 3.403987 3.859422 2.147796 23 H 8.109775 8.172805 3.882164 3.386338 3.384382 24 H 3.344495 1.091169 6.388583 7.239928 6.296890 25 H 3.532870 1.090039 6.567953 7.225880 6.312525 26 C 1.529716 2.457316 7.144784 7.575473 7.548148 27 C 2.450196 1.533187 7.457538 7.984499 7.584102 28 H 6.389399 6.482259 6.717579 6.284897 6.488202 29 H 3.297395 2.809693 6.940989 7.127613 6.885496 30 H 4.103263 4.483445 2.803160 2.870311 2.983906 31 H 2.179768 3.432609 8.045781 8.367499 8.525237 32 H 2.160917 2.759559 7.103496 7.673559 7.540177 33 H 2.750422 2.169249 7.866546 8.250018 7.966103 34 H 1.091549 3.228797 6.360030 6.422632 6.859116 35 H 1.089374 3.603597 5.703921 5.898089 6.432910 36 H 5.370280 5.144905 7.711695 7.576151 7.520185 37 H 5.887586 6.220721 4.386120 3.854845 4.268213 38 H 3.425616 2.182881 8.325380 8.943825 8.395415 39 O 6.479028 7.438245 2.831040 3.250130 4.034740 40 H 6.374920 7.538467 3.666355 4.019837 4.887813 41 H 6.299786 6.271332 2.708753 3.978714 3.067745 16 17 18 19 20 16 C 0.000000 17 C 2.405929 0.000000 18 C 1.390346 1.387597 0.000000 19 H 2.140501 3.861032 3.384523 0.000000 20 H 3.857799 2.139551 3.380582 4.287487 0.000000 21 H 1.082943 3.387069 2.147428 2.463740 4.940723 22 H 3.387876 1.082640 2.145731 4.943668 2.461985 23 H 2.147630 2.144936 1.083126 4.277669 4.273993 24 H 7.912978 7.057160 7.828703 7.599861 5.913548 25 H 7.609277 6.743892 7.383140 7.690643 6.088189 26 C 8.327782 8.302038 8.666452 7.563384 7.516552 27 C 8.576451 8.202654 8.677659 8.166949 7.455647 28 H 5.587487 5.813015 5.324342 6.776562 7.110350 29 H 7.258505 7.018025 7.203468 7.462243 7.045237 30 H 3.120461 3.225006 3.287955 3.408302 3.579793 31 H 9.105110 9.249746 9.521694 8.262923 8.548281 32 H 8.562819 8.442753 8.916777 7.640328 7.401636 33 H 8.697693 8.426430 8.780656 8.439927 7.939085 34 H 6.964630 7.369022 7.417748 6.358842 7.128788 35 H 6.755552 7.228196 7.373147 5.679441 6.638666 36 H 7.256101 7.194608 7.057650 7.989861 7.894938 37 H 3.122417 3.619769 2.976832 4.441882 5.072432 38 H 9.567761 9.054493 9.618501 9.141181 8.160788 39 O 4.601957 5.190688 5.420105 2.896653 4.316223 40 H 5.389846 6.069513 6.277105 3.509808 5.115194 41 H 5.118348 4.448455 5.308082 4.304973 2.661485 21 22 23 24 25 21 H 0.000000 22 H 4.282145 0.000000 23 H 2.473427 2.471769 0.000000 24 H 8.706762 7.277691 8.569549 0.000000 25 H 8.317632 6.858746 7.946022 1.755664 0.000000 26 C 8.855401 8.809558 9.415077 2.902775 3.407060 27 C 9.168270 8.535162 9.335374 2.167285 2.210031 28 H 5.585400 5.980887 5.106564 7.392358 5.995557 29 H 7.680199 7.269549 7.586477 3.883442 2.471297 30 H 3.776545 3.928038 4.020776 4.988354 4.566434 31 H 9.546451 9.788122 10.243234 3.907974 4.284587 32 H 9.164055 8.960742 9.745499 2.786099 3.821639 33 H 9.200880 8.737605 9.339141 3.045204 2.436034 34 H 7.301008 7.973984 8.055146 4.084952 3.830095 35 H 7.177464 7.952313 8.187141 4.063401 4.499053 36 H 7.441073 7.332953 7.092276 6.167853 4.579475 37 H 3.262713 4.075862 3.009888 6.921515 5.981666 38 H 10.198550 9.324582 10.282343 2.404143 2.714895 39 O 5.220546 6.123335 6.468744 7.318317 8.042462 40 H 5.935472 7.004755 7.324507 7.393001 8.247975 41 H 6.076406 5.049270 6.359619 5.891995 6.732828 26 27 28 29 30 26 C 0.000000 27 C 1.527276 0.000000 28 H 7.470149 7.053815 0.000000 29 H 3.702224 2.919338 4.272902 0.000000 30 H 5.407444 5.487817 4.277206 4.291684 0.000000 31 H 1.091091 2.186333 7.966998 4.191526 6.243498 32 H 1.093761 2.154492 8.297019 4.617883 5.758228 33 H 2.148316 1.092692 6.475114 2.230863 5.600261 34 H 2.170706 2.818429 5.741382 2.823951 4.179431 35 H 2.196239 3.416605 6.946883 4.302352 4.252723 36 H 6.046225 5.361847 2.474879 2.454123 4.942246 37 H 7.207960 7.090693 2.478170 4.938506 2.454488 38 H 2.185045 1.091141 7.995293 3.781500 6.484346 39 O 7.524014 8.289444 9.048114 8.565380 4.937273 40 H 7.339495 8.246552 9.558566 8.771166 5.449739 41 H 7.055552 7.424491 8.847788 7.899437 4.657924 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464626 3.047945 0.000000 34 H 2.455791 3.061101 2.678530 0.000000 35 H 2.646849 2.451147 3.799785 1.765743 0.000000 36 H 6.405719 6.999169 4.559068 4.636497 6.203344 37 H 7.889396 7.791432 6.861427 5.550953 6.154962 38 H 2.596262 2.473698 1.757840 3.840131 4.293882 39 O 8.281077 7.182295 8.898601 7.100402 5.811822 40 H 8.019430 6.924462 8.896492 7.041578 5.595629 41 H 8.016840 6.612919 8.156438 7.085686 5.982252 36 37 38 39 40 36 H 0.000000 37 H 4.283693 0.000000 38 H 6.168119 8.108207 0.000000 39 O 9.759726 6.801919 9.055444 0.000000 40 H 10.109356 7.410993 8.973703 0.960021 0.000000 41 H 9.292898 6.767323 8.032544 2.575936 3.094925 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3516768 0.2014020 0.1420553 Leave Link 202 at Sat Mar 3 09:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.6312989281 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027740031 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.6285249249 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.48% GePol: Cavity surface area = 393.283 Ang**2 GePol: Cavity volume = 495.230 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146927923 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.6138321327 Hartrees. Leave Link 301 at Sat Mar 3 09:36:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41007 LenP2D= 88410. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.12D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 09:36:03 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:36:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 0.000047 0.000017 Rot= 1.000000 -0.000002 -0.000006 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18703021895 Leave Link 401 at Sat Mar 3 09:36:11 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 6.41D-15 for 3327 2938. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-13 for 2390 2367. E= -1403.72520365021 DIIS: error= 8.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72520365021 IErMin= 1 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.03D-03 OVMax= 6.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1403.72521988176 Delta-E= -0.000016231548 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72521988176 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.09D-04 DE=-1.62D-05 OVMax= 1.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.07D+00 E= -1403.72522068226 Delta-E= -0.000000800502 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72522068226 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.368D+00 0.679D+00 Coeff: -0.468D-01 0.368D+00 0.679D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=4.28D-05 DE=-8.01D-07 OVMax= 8.04D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.08D+00 8.66D-01 E= -1403.72522076092 Delta-E= -0.000000078662 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72522076092 IErMin= 4 ErrMin= 5.72D-06 ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.103D+00 0.317D+00 0.783D+00 Coeff: 0.267D-02-0.103D+00 0.317D+00 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.58D-05 DE=-7.87D-08 OVMax= 2.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.03D+00 8.86D-01 E= -1403.72522078488 Delta-E= -0.000000023962 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72522078488 IErMin= 5 ErrMin= 7.21D-07 ErrMax= 7.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.533D-01 0.880D-01 0.280D+00 0.683D+00 Coeff: 0.287D-02-0.533D-01 0.880D-01 0.280D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=3.03D-06 DE=-2.40D-08 OVMax= 7.40D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.24D-01 9.13D-01 E= -1403.72522078576 Delta-E= -0.000000000879 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72522078576 IErMin= 6 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 8.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-03-0.104D-01-0.211D-02 0.192D-01 0.307D+00 0.686D+00 Coeff: 0.955D-03-0.104D-01-0.211D-02 0.192D-01 0.307D+00 0.686D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.12D-06 DE=-8.79D-10 OVMax= 3.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.30D-01 9.83D-01 CP: 9.51D-01 E= -1403.72522078594 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72522078594 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.405D-02-0.130D-01-0.335D-01 0.104D-01 0.246D+00 Coeff-Com: 0.786D+00 Coeff: -0.694D-04 0.405D-02-0.130D-01-0.335D-01 0.104D-01 0.246D+00 Coeff: 0.786D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=4.95D-07 DE=-1.76D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1403.72522079 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 KE= 1.398790205263D+03 PE=-6.858160150967D+03 EE= 2.277030892785D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Sat Mar 3 09:47:58 2018, MaxMem= 3087007744 cpu: 8422.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:47:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56265160D+02 Leave Link 801 at Sat Mar 3 09:47:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:47:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:47:59 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:47:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:48:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41007 LenP2D= 88410. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 09:48:19 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:48:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:52:12 2018, MaxMem= 3087007744 cpu: 2781.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53774294D+00-3.56189323D-01 4.53084275D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247491 -0.000103118 0.000176776 2 6 -0.000044935 -0.000011264 0.000067908 3 6 -0.000025777 -0.000027887 0.000029107 4 6 -0.000010364 0.000032054 0.000105846 5 6 0.000022966 0.000000211 0.000028815 6 6 0.000039081 0.000061186 0.000105494 7 6 0.000057120 0.000044488 0.000067555 8 8 -0.000043549 0.000027480 -0.000158106 9 14 -0.000045595 0.000042667 -0.000156857 10 1 -0.000014132 -0.000006841 -0.000006556 11 6 -0.000004213 -0.000019518 0.000073496 12 6 -0.000146801 0.000055099 0.000021972 13 6 0.000051299 -0.000018269 -0.000058272 14 6 0.000039381 -0.000022338 -0.000064945 15 6 0.000119431 -0.000054717 -0.000046045 16 6 0.000099359 -0.000056227 -0.000062613 17 6 0.000178706 -0.000088975 -0.000044252 18 6 0.000166952 -0.000093045 -0.000050569 19 1 -0.000000629 0.000001938 -0.000005411 20 1 0.000010894 -0.000004521 -0.000003386 21 1 0.000007683 -0.000004901 -0.000005652 22 1 0.000019008 -0.000011322 -0.000003705 23 1 0.000017474 -0.000010391 -0.000005222 24 1 -0.000017136 0.000003106 0.000004552 25 1 -0.000013305 0.000006032 0.000001322 26 6 -0.000052592 0.000045702 0.000027421 27 6 -0.000091447 0.000106201 -0.000012489 28 1 0.000008129 0.000005553 0.000004586 29 1 -0.000005803 -0.000004987 0.000000493 30 1 0.000000608 0.000002204 0.000011657 31 1 -0.000001161 0.000008011 0.000001013 32 1 -0.000008425 0.000000401 0.000005565 33 1 -0.000003771 0.000013289 -0.000004945 34 1 0.000004641 0.000002922 0.000002986 35 1 0.000003902 -0.000005447 0.000010116 36 1 0.000002424 -0.000000961 -0.000000343 37 1 0.000007005 0.000007393 0.000010349 38 1 -0.000014180 0.000011940 -0.000002194 39 8 -0.000056870 0.000061381 -0.000059513 40 1 -0.000005214 0.000003124 -0.000002320 41 1 -0.000002672 0.000002347 -0.000003632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247491 RMS 0.000057630 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:52:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 300 Point Number: 209 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.685930 -0.338224 -1.084599 2 6 1.802356 -0.434865 0.741332 3 6 2.986702 -0.729578 1.419693 4 6 0.641619 -0.221214 1.482586 5 6 3.008336 -0.814983 2.802620 6 6 0.659481 -0.317893 2.869128 7 6 1.841140 -0.612834 3.530315 8 8 -1.436128 -0.241295 -2.296619 9 14 -2.673884 0.720589 -1.836551 10 1 -0.533533 -0.061732 -1.984346 11 6 2.088666 -2.082124 -1.619412 12 6 3.357233 0.298479 -1.618942 13 6 -2.700780 1.055586 -0.007680 14 6 -3.155587 0.094127 0.900080 15 6 -2.205978 2.259708 0.496128 16 6 -3.113030 0.328535 2.266746 17 6 -2.157577 2.499519 1.863716 18 6 -2.612147 1.532532 2.749000 19 1 -3.551712 -0.845522 0.531553 20 1 -1.854814 3.025578 -0.187935 21 1 -3.471710 -0.424264 2.957693 22 1 -1.769698 3.438570 2.237671 23 1 -2.579593 1.717151 3.815780 24 1 3.192230 0.957535 -2.472798 25 1 3.813387 0.898829 -0.831738 26 6 3.234611 -1.941048 -2.622875 27 6 4.199885 -0.911562 -2.038942 28 1 1.857254 -0.682784 4.610573 29 1 3.902901 -0.895516 0.865207 30 1 -0.287149 0.026028 0.978273 31 1 3.720132 -2.899775 -2.811535 32 1 2.847311 -1.576372 -3.578554 33 1 4.699944 -1.344890 -1.169377 34 1 2.405629 -2.662252 -0.750813 35 1 1.209020 -2.563191 -2.045480 36 1 3.935156 -1.041009 3.314801 37 1 -0.254138 -0.153603 3.425956 38 1 4.977132 -0.628910 -2.750688 39 8 -4.046578 -0.088230 -2.220213 40 1 -3.994020 -0.712409 -2.947728 41 1 -2.602583 2.021338 -2.536518 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.25966 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. Point Number210 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:52:12 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.683052 -0.339408 -1.082549 2 6 0 1.801056 -0.435218 0.743320 3 6 0 2.985947 -0.730417 1.420545 4 6 0 0.641304 -0.220262 1.485716 5 6 0 3.009069 -0.814995 2.803489 6 6 0 0.660663 -0.316077 2.872304 7 6 0 1.842827 -0.611499 3.532356 8 8 0 -1.437298 -0.240718 -2.300259 9 14 0 -2.674464 0.721137 -1.838556 10 1 0 -0.535140 -0.063402 -1.985395 11 6 0 2.088512 -2.082672 -1.617238 12 6 0 3.352871 0.300147 -1.618256 13 6 0 -2.699271 1.054979 -0.009431 14 6 0 -3.154405 0.093468 0.898099 15 6 0 -2.202400 2.258108 0.494729 16 6 0 -3.110104 0.326817 2.264898 17 6 0 -2.152265 2.496864 1.862437 18 6 0 -2.607169 1.529814 2.747491 19 1 0 -3.552123 -0.845394 0.529291 20 1 0 -1.850939 3.024009 -0.189149 21 1 0 -3.469020 -0.426026 2.955672 22 1 0 -1.762778 3.435133 2.236683 23 1 0 -2.573290 1.713636 3.814370 24 1 0 3.186039 0.959210 -2.471746 25 1 0 3.808754 0.900962 -0.831252 26 6 0 3.233035 -1.939673 -2.622044 27 6 0 4.197149 -0.908393 -2.039339 28 1 0 1.860080 -0.680815 4.612638 29 1 0 3.901376 -0.897425 0.865091 30 1 0 -0.287846 0.027306 0.982288 31 1 0 3.720051 -2.897554 -2.811146 32 1 0 2.843979 -1.575808 -3.577316 33 1 0 4.699125 -1.340767 -1.170408 34 1 0 2.407630 -2.661938 -0.748845 35 1 0 1.209306 -2.565551 -2.042163 36 1 0 3.936280 -1.041425 3.314781 37 1 0 -0.252213 -0.150770 3.430045 38 1 0 4.972978 -0.624330 -2.752074 39 8 0 -4.047842 -0.086873 -2.221524 40 1 0 -3.995871 -0.711468 -2.948723 41 1 0 -2.603588 2.022266 -2.537841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832185 0.000000 3 C 2.848842 1.396331 0.000000 4 C 2.774062 1.393693 2.400386 0.000000 5 C 4.133497 2.418227 1.385721 2.774264 0.000000 6 C 4.084934 2.418112 2.772404 1.390030 2.401804 7 C 4.625679 2.794913 2.404290 2.405298 1.390244 8 O 3.350991 4.448387 5.800800 4.319099 6.793248 9 Si 4.547993 5.294669 6.690963 4.788667 7.497388 10 H 2.410743 3.611363 4.944025 3.668410 6.004974 11 C 1.867957 2.892918 3.444141 3.897603 4.690123 12 C 1.866630 2.919920 3.229707 4.154282 4.573135 13 C 4.722357 4.800028 6.128146 3.875713 6.632833 14 C 5.245125 4.985986 6.217367 3.853716 6.514923 15 C 4.932710 4.831508 6.058660 3.900132 6.475627 16 C 5.884182 5.197633 6.244398 3.870334 6.248047 17 C 5.605982 5.047600 6.083734 3.915191 6.204301 18 C 6.047247 5.225945 6.176761 3.899670 6.086329 19 H 5.501010 5.373135 6.599539 4.346306 6.944217 20 H 4.959821 5.115937 6.331057 4.420604 6.878481 21 H 6.546646 5.715618 6.641977 4.370111 6.491540 22 H 6.094112 5.469064 6.369323 4.439086 6.415246 23 H 6.805237 5.760541 6.527550 4.415452 6.211167 24 H 2.423890 3.768190 4.247917 4.850601 5.568412 25 H 2.473919 2.880191 2.899827 4.081448 4.098212 26 C 2.708014 3.954697 4.226805 5.152391 5.545401 27 C 2.749523 3.702478 3.670079 5.054064 4.987307 28 H 5.708157 3.877554 3.385188 3.387501 2.147371 29 H 3.004272 2.154022 1.083712 3.387004 2.135508 30 H 2.877928 2.152800 3.388795 1.085380 3.859520 31 H 3.698855 4.730737 4.810676 5.925335 6.030478 32 H 3.016670 4.588739 5.070843 5.685382 6.428122 33 H 3.179173 3.589036 3.165524 4.977593 4.350239 34 H 2.455711 2.748231 2.961668 3.751659 4.048704 35 H 2.470022 3.556319 4.302850 4.274217 5.457466 36 H 4.990629 3.396922 2.141960 3.857027 1.082780 37 H 4.913689 3.393422 3.854836 2.140939 3.386699 38 H 3.700284 4.723836 4.622801 6.073345 5.895554 39 O 5.848434 6.566677 7.946886 5.979089 8.693728 40 H 5.989257 6.878362 8.236300 6.434977 9.064648 41 H 5.105943 6.017153 7.381664 5.634471 8.251167 6 7 8 9 10 6 C 0.000000 7 C 1.385804 0.000000 8 O 5.582342 6.701947 0.000000 9 Si 5.864392 7.143425 1.633681 0.000000 10 H 5.009095 6.033300 0.971838 2.283368 0.000000 11 C 5.031462 5.361253 4.036168 5.531389 3.331147 12 C 5.271892 5.444275 4.868612 6.046034 3.922192 13 C 4.633935 5.996003 2.918784 1.859506 3.136666 14 C 4.315085 5.692856 3.645494 2.848437 3.898678 15 C 4.525089 5.815985 3.826418 2.833609 3.784201 16 C 3.873105 5.197923 4.895001 4.145311 4.984746 17 C 4.104270 5.330226 5.033247 4.138024 4.896515 18 C 3.755212 5.000370 5.475688 4.657286 5.406648 19 H 4.849481 6.178883 3.583918 2.971700 4.004665 20 H 5.180426 6.380472 3.909774 2.949908 3.806565 21 H 4.131988 5.346277 5.638001 4.993188 5.757889 22 H 4.510949 5.572646 5.848219 4.980414 5.618967 23 H 3.932643 4.998787 6.519101 5.740285 6.399156 24 H 6.046714 6.349849 4.779590 5.899415 3.889659 25 H 5.010787 5.019311 5.566190 6.563468 4.596896 26 C 6.280209 6.447741 4.980161 6.526278 4.257330 27 C 6.081267 6.055969 5.679865 7.065037 4.807440 28 H 2.144853 1.082641 7.671671 8.009086 7.046440 29 H 3.856046 3.381373 6.241166 7.291853 5.338870 30 H 2.142369 3.383886 3.488294 3.759588 2.979349 31 H 6.951654 6.999288 5.823919 7.411524 5.178894 32 H 6.924694 7.244282 4.662904 6.225147 4.029892 33 H 5.805402 5.550339 6.335800 7.685550 5.449165 34 H 4.654855 4.780375 4.801318 6.201640 4.115985 35 H 5.432599 5.940954 3.532134 5.091899 3.050747 36 H 3.384019 2.148191 7.813140 8.565363 7.002999 37 H 1.082472 2.147541 5.852256 5.863930 5.423529 38 H 7.093991 7.020831 6.437618 7.818449 5.589436 39 O 6.940435 8.251202 2.616258 1.638815 3.520708 40 H 7.464851 8.723805 2.681120 2.242977 3.650295 41 H 6.737421 7.972114 2.556906 1.478836 2.988926 11 12 13 14 15 11 C 0.000000 12 C 2.697486 0.000000 13 C 5.945820 6.307655 0.000000 14 C 6.208920 6.979928 1.398306 0.000000 15 C 6.458693 6.257744 1.395915 2.398893 0.000000 16 C 6.921144 7.539870 2.423133 1.387283 2.772600 17 C 7.145942 6.873667 2.425312 2.776787 1.389296 18 C 7.358692 7.489586 2.799030 2.404747 2.401914 19 H 6.160781 7.321418 2.151510 1.084279 3.384475 20 H 6.605824 6.044949 2.151522 3.386621 1.085273 21 H 7.385266 8.245383 3.402606 2.145336 3.855535 22 H 7.754439 7.131519 3.403995 3.859425 2.147804 23 H 8.102267 8.162767 3.882159 3.386337 3.384381 24 H 3.344816 1.091165 6.380364 7.232330 6.286683 25 H 3.532573 1.090038 6.561517 7.219991 6.303495 26 C 1.529711 2.457385 7.140445 7.571292 7.541856 27 C 2.450194 1.533194 7.452246 7.979825 7.576441 28 H 6.389737 6.481879 6.720431 6.288273 6.488312 29 H 3.294426 2.811058 6.938676 7.125097 6.881181 30 H 4.105682 4.482420 2.802604 2.868558 2.979884 31 H 2.179763 3.432652 8.042377 8.364380 8.519689 32 H 2.160913 2.759727 7.097779 7.667883 7.533021 33 H 2.750523 2.169232 7.862808 8.247041 7.959626 34 H 1.091554 3.228514 6.359453 6.421908 6.856071 35 H 1.089375 3.603719 5.702386 5.895548 6.429871 36 H 5.368729 5.145390 7.712058 7.576685 7.518179 37 H 5.889509 6.219751 4.389979 3.859160 4.268724 38 H 3.425603 2.182875 8.318989 8.938307 8.386669 39 O 6.480989 7.435339 2.831223 3.250046 4.035173 40 H 6.377521 7.536413 3.666189 4.019207 4.887973 41 H 6.301891 6.268232 2.708810 3.978610 3.068069 16 17 18 19 20 16 C 0.000000 17 C 2.405937 0.000000 18 C 1.390338 1.387604 0.000000 19 H 2.140512 3.861032 3.384518 0.000000 20 H 3.857808 2.139552 3.380585 4.287478 0.000000 21 H 1.082942 3.387078 2.147425 2.463758 4.940732 22 H 3.387877 1.082640 2.145731 4.943668 2.462003 23 H 2.147627 2.144937 1.083130 4.277674 4.273995 24 H 7.904248 7.046063 7.818394 7.593790 5.902948 25 H 7.601735 6.733246 7.373393 7.686569 6.078795 26 C 8.321934 8.294268 8.658940 7.560869 7.510254 27 C 8.570189 8.193575 8.669333 8.164132 7.447574 28 H 5.588375 5.810350 5.321839 6.781796 7.110172 29 H 7.253901 7.011595 7.196950 7.461242 7.041179 30 H 3.114472 3.217053 3.279135 3.409152 3.577115 31 H 9.100209 9.242630 9.514922 8.261622 8.542582 32 H 8.555849 8.434454 8.908596 7.635958 7.394609 33 H 8.692883 8.418260 8.773375 8.439045 7.932054 34 H 6.961371 7.363740 7.412378 6.360198 7.125914 35 H 6.750842 7.223164 7.367379 5.678250 6.636410 36 H 7.254369 7.190214 7.053355 7.992095 7.892857 37 H 3.123011 3.616290 2.972551 4.448178 5.072840 38 H 9.560904 9.044591 9.609587 9.137481 8.151368 39 O 4.602007 5.191112 5.420362 2.896217 4.316772 40 H 5.389291 6.069558 6.276838 3.508764 5.115641 41 H 5.118339 4.448750 5.308225 4.304705 2.662015 21 22 23 24 25 21 H 0.000000 22 H 4.282144 0.000000 23 H 2.473428 2.471756 0.000000 24 H 8.698595 7.265693 8.558872 0.000000 25 H 8.310697 6.846621 7.935536 1.755672 0.000000 26 C 8.849836 8.800791 9.406780 2.903156 3.406991 27 C 9.162585 8.524747 9.326296 2.167315 2.209997 28 H 5.586570 5.975893 5.101510 7.391640 5.994605 29 H 7.675642 7.261885 7.578733 3.885007 2.473935 30 H 3.770891 3.919466 4.010942 4.986649 4.564464 31 H 9.541875 9.779823 10.235560 3.908323 4.284457 32 H 9.157286 8.951778 9.736749 2.786683 3.821785 33 H 9.196732 8.727754 9.330885 3.045127 2.435803 34 H 7.297791 7.967431 8.048487 4.084974 3.829385 35 H 7.172353 7.946698 8.180370 4.063982 4.498905 36 H 7.439499 7.326741 7.086216 6.168411 4.580253 37 H 3.263225 4.069965 3.001852 6.919882 5.979652 38 H 10.192400 9.313288 10.272800 2.404023 2.715048 39 O 5.220481 6.123860 6.469015 7.313408 8.039575 40 H 5.934723 7.004959 7.324227 7.389080 8.245956 41 H 6.076330 5.049677 6.359776 5.886785 6.729628 26 27 28 29 30 26 C 0.000000 27 C 1.527285 0.000000 28 H 7.470633 7.054252 0.000000 29 H 3.700415 2.919471 4.272929 0.000000 30 H 5.408958 5.488255 4.277203 4.291672 0.000000 31 H 1.091092 2.186338 7.967810 4.189047 6.245654 32 H 1.093757 2.154503 8.297253 4.616629 5.759192 33 H 2.148338 1.092688 6.476059 2.230742 5.601394 34 H 2.170676 2.818275 5.741965 2.819499 4.182636 35 H 2.196239 3.416634 6.947094 4.299071 4.255781 36 H 6.045436 5.362121 2.474890 2.454167 4.942262 37 H 7.209363 7.091190 2.478156 4.938501 2.454485 38 H 2.185048 1.091143 7.995767 3.782432 6.484316 39 O 7.523593 8.287820 9.053291 8.565877 4.941155 40 H 7.339775 8.245686 9.563853 8.771902 5.454180 41 H 7.054801 7.422081 8.852136 7.900575 4.661955 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464588 3.047952 0.000000 34 H 2.455819 3.061098 2.678462 0.000000 35 H 2.646773 2.451212 3.799854 1.765770 0.000000 36 H 6.404603 6.998548 4.559436 4.634209 6.201306 37 H 7.891525 7.792319 6.862654 5.553724 6.157294 38 H 2.596318 2.473655 1.757824 3.840023 4.293896 39 O 8.281772 7.179993 8.898681 7.104425 5.814947 40 H 8.020808 6.922844 8.897268 7.046177 5.599405 41 H 8.016716 6.610796 8.155334 7.089045 5.985976 36 37 38 39 40 36 H 0.000000 37 H 4.283694 0.000000 38 H 6.168908 8.108358 0.000000 39 O 9.762584 6.808165 9.052377 0.000000 40 H 10.112338 7.417414 8.971428 0.960020 0.000000 41 H 9.295658 6.772496 8.028369 2.575732 3.095251 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3514575 0.2016415 0.1421309 Leave Link 202 at Sat Mar 3 09:52:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.8347326809 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027745762 Hartrees. Nuclear repulsion after empirical dispersion term = 1778.8319581047 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3463 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.34% GePol: Cavity surface area = 393.232 Ang**2 GePol: Cavity volume = 495.223 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146897355 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1778.8172683692 Hartrees. Leave Link 301 at Sat Mar 3 09:52:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41012 LenP2D= 88430. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 09:52:15 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:52:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000026 0.000047 0.000017 Rot= 1.000000 -0.000002 -0.000006 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18700929252 Leave Link 401 at Sat Mar 3 09:52:23 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1812 132. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-13 for 2365 2364. E= -1403.72522379026 DIIS: error= 9.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72522379026 IErMin= 1 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.04D-03 OVMax= 6.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1403.72523996948 Delta-E= -0.000016179220 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72523996948 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-01 0.110D+01 Coeff: -0.986D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.10D-04 DE=-1.62D-05 OVMax= 1.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.07D+00 E= -1403.72524076665 Delta-E= -0.000000797173 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72524076665 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.363D+00 0.683D+00 Coeff: -0.463D-01 0.363D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=4.22D-05 DE=-7.97D-07 OVMax= 8.04D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.08D+00 8.69D-01 E= -1403.72524084315 Delta-E= -0.000000076496 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72524084315 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 9.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.103D+00 0.321D+00 0.779D+00 Coeff: 0.268D-02-0.103D+00 0.321D+00 0.779D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.59D-05 DE=-7.65D-08 OVMax= 2.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.03D+00 8.82D-01 E= -1403.72524086712 Delta-E= -0.000000023970 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72524086712 IErMin= 5 ErrMin= 7.13D-07 ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.530D-01 0.890D-01 0.277D+00 0.684D+00 Coeff: 0.285D-02-0.530D-01 0.890D-01 0.277D+00 0.684D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=2.96D-06 DE=-2.40D-08 OVMax= 7.31D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.20D-01 9.14D-01 E= -1403.72524086788 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72524086788 IErMin= 6 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-03-0.102D-01-0.221D-02 0.187D-01 0.308D+00 0.685D+00 Coeff: 0.946D-03-0.102D-01-0.221D-02 0.187D-01 0.308D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.12D-06 DE=-7.60D-10 OVMax= 3.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.26D-01 9.85D-01 CP: 9.51D-01 E= -1403.72524086806 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72524086806 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-04 0.407D-02-0.132D-01-0.333D-01 0.103D-01 0.245D+00 Coeff-Com: 0.787D+00 Coeff: -0.710D-04 0.407D-02-0.132D-01-0.333D-01 0.103D-01 0.245D+00 Coeff: 0.787D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.65D-09 MaxDP=4.91D-07 DE=-1.81D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.00943 SCF Done: E(RM062X) = -1403.72524087 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.398790269631D+03 PE=-6.858566196446D+03 EE= 2.277233417578D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Sat Mar 3 10:04:11 2018, MaxMem= 3087007744 cpu: 8423.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:04:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.56665533D+02 Leave Link 801 at Sat Mar 3 10:04:11 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:04:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:04:12 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:04:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:04:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41012 LenP2D= 88430. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 10:04:32 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:04:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:08:23 2018, MaxMem= 3087007744 cpu: 2775.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53844145D+00-3.56953075D-01 4.55306834D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247613 -0.000103089 0.000178183 2 6 -0.000044477 -0.000011492 0.000068444 3 6 -0.000025428 -0.000028639 0.000029360 4 6 -0.000009491 0.000032246 0.000106507 5 6 0.000023597 -0.000000321 0.000028963 6 6 0.000040269 0.000061764 0.000106035 7 6 0.000058048 0.000044773 0.000067848 8 8 -0.000042600 0.000029822 -0.000160214 9 14 -0.000045566 0.000042605 -0.000157177 10 1 -0.000014114 -0.000006710 -0.000006714 11 6 -0.000004358 -0.000019279 0.000073640 12 6 -0.000147218 0.000055040 0.000022278 13 6 0.000052023 -0.000018954 -0.000058526 14 6 0.000039894 -0.000022767 -0.000065285 15 6 0.000119551 -0.000055022 -0.000046342 16 6 0.000098529 -0.000056351 -0.000062800 17 6 0.000177394 -0.000088996 -0.000044449 18 6 0.000164983 -0.000092550 -0.000050845 19 1 -0.000000578 0.000001812 -0.000005472 20 1 0.000010908 -0.000004555 -0.000003414 21 1 0.000007587 -0.000004886 -0.000005672 22 1 0.000018877 -0.000011227 -0.000003669 23 1 0.000017233 -0.000010290 -0.000005151 24 1 -0.000017190 0.000003088 0.000004675 25 1 -0.000013288 0.000005988 0.000001375 26 6 -0.000053808 0.000046263 0.000026787 27 6 -0.000092329 0.000106387 -0.000013179 28 1 0.000008238 0.000005603 0.000004565 29 1 -0.000005835 -0.000005019 0.000000535 30 1 0.000000462 0.000002347 0.000011711 31 1 -0.000001307 0.000008113 0.000000872 32 1 -0.000008547 0.000000425 0.000005660 33 1 -0.000003811 0.000013275 -0.000005122 34 1 0.000004613 0.000003016 0.000002863 35 1 0.000004028 -0.000005445 0.000010223 36 1 0.000002444 -0.000001042 -0.000000354 37 1 0.000007262 0.000007404 0.000010360 38 1 -0.000014374 0.000011940 -0.000002220 39 8 -0.000056023 0.000059395 -0.000058435 40 1 -0.000005139 0.000002984 -0.000002237 41 1 -0.000002846 0.000002346 -0.000003606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247613 RMS 0.000057711 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:08:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 300 Point Number: 210 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.683052 -0.339408 -1.082549 2 6 1.801056 -0.435218 0.743320 3 6 2.985947 -0.730417 1.420545 4 6 0.641304 -0.220262 1.485716 5 6 3.009069 -0.814995 2.803489 6 6 0.660663 -0.316077 2.872304 7 6 1.842827 -0.611499 3.532356 8 8 -1.437298 -0.240718 -2.300259 9 14 -2.674464 0.721137 -1.838556 10 1 -0.535140 -0.063402 -1.985395 11 6 2.088512 -2.082672 -1.617238 12 6 3.352871 0.300147 -1.618256 13 6 -2.699271 1.054979 -0.009431 14 6 -3.154405 0.093468 0.898099 15 6 -2.202400 2.258108 0.494729 16 6 -3.110104 0.326817 2.264898 17 6 -2.152265 2.496864 1.862437 18 6 -2.607169 1.529814 2.747491 19 1 -3.552123 -0.845394 0.529291 20 1 -1.850939 3.024009 -0.189149 21 1 -3.469020 -0.426026 2.955672 22 1 -1.762778 3.435133 2.236683 23 1 -2.573290 1.713636 3.814370 24 1 3.186039 0.959210 -2.471746 25 1 3.808754 0.900962 -0.831252 26 6 3.233035 -1.939673 -2.622044 27 6 4.197149 -0.908393 -2.039339 28 1 1.860080 -0.680815 4.612638 29 1 3.901376 -0.897425 0.865091 30 1 -0.287846 0.027306 0.982288 31 1 3.720051 -2.897554 -2.811146 32 1 2.843979 -1.575808 -3.577316 33 1 4.699125 -1.340767 -1.170408 34 1 2.407630 -2.661938 -0.748845 35 1 1.209306 -2.565551 -2.042163 36 1 3.936280 -1.041425 3.314781 37 1 -0.252213 -0.150770 3.430045 38 1 4.972978 -0.624330 -2.752074 39 8 -4.047842 -0.086873 -2.221524 40 1 -3.995871 -0.711468 -2.948723 41 1 -2.603588 2.022266 -2.537841 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.37611 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. Point Number211 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:08:24 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.680173 -0.340593 -1.080484 2 6 0 1.799771 -0.435578 0.745321 3 6 0 2.985206 -0.731273 1.421401 4 6 0 0.641014 -0.219311 1.488864 5 6 0 3.009825 -0.815021 2.804360 6 6 0 0.661878 -0.314251 2.875496 7 6 0 1.844547 -0.610160 3.534405 8 8 0 -1.438446 -0.240089 -2.303945 9 14 0 -2.675043 0.721685 -1.840565 10 1 0 -0.536736 -0.065025 -1.986493 11 6 0 2.088356 -2.083215 -1.615060 12 6 0 3.348498 0.301812 -1.617561 13 6 0 -2.697742 1.054358 -0.011185 14 6 0 -3.153208 0.092797 0.896115 15 6 0 -2.198827 2.256502 0.493325 16 6 0 -3.107207 0.325102 2.263042 17 6 0 -2.147001 2.494217 1.861149 18 6 0 -2.602259 1.527112 2.745972 19 1 0 -3.552501 -0.845283 0.527027 20 1 0 -1.847061 3.022430 -0.190365 21 1 0 -3.466368 -0.427782 2.953643 22 1 0 -1.755929 3.431710 2.235685 23 1 0 -2.567099 1.710152 3.812948 24 1 0 3.179831 0.960894 -2.470670 25 1 0 3.804122 0.903077 -0.830753 26 6 0 3.231428 -1.938281 -2.621232 27 6 0 4.194390 -0.905218 -2.039758 28 1 0 1.862948 -0.678838 4.614710 29 1 0 3.899860 -0.899359 0.864975 30 1 0 -0.288516 0.028575 0.986320 31 1 0 3.719933 -2.895313 -2.810802 32 1 0 2.840597 -1.575217 -3.576079 33 1 0 4.698294 -1.336648 -1.171477 34 1 0 2.409652 -2.661611 -0.746883 35 1 0 1.209590 -2.567913 -2.038822 36 1 0 3.937427 -1.041864 3.314758 37 1 0 -0.250250 -0.147925 3.434153 38 1 0 4.968784 -0.619738 -2.753490 39 8 0 -4.049087 -0.085561 -2.222810 40 1 0 -3.997695 -0.710575 -2.949689 41 1 0 -2.604654 2.023200 -2.539157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832182 0.000000 3 C 2.848714 1.396344 0.000000 4 C 2.774186 1.393681 2.400395 0.000000 5 C 4.133409 2.418233 1.385712 2.774287 0.000000 6 C 4.085021 2.418091 2.772392 1.390035 2.401809 7 C 4.625677 2.794901 2.404279 2.405305 1.390254 8 O 3.351528 4.452223 5.804151 4.325504 6.797974 9 Si 4.546874 5.296227 6.692528 4.792369 7.500301 10 H 2.410700 3.613777 4.945878 3.672738 6.007734 11 C 1.867918 2.892989 3.442699 3.899139 4.689210 12 C 1.866667 2.919848 3.230253 4.153543 4.573336 13 C 4.717566 4.797899 6.126719 3.875522 6.633114 14 C 5.239880 4.983364 6.215718 3.852906 6.515252 15 C 4.926298 4.826964 6.054942 3.896850 6.473422 16 C 5.877186 5.192354 6.240335 3.865862 6.245877 17 C 5.597911 5.040414 6.077558 3.908306 6.199481 18 C 6.038982 5.218488 6.170459 3.892188 6.081487 19 H 5.497243 5.372367 6.599585 4.347705 6.946315 20 H 4.954151 5.112017 6.327629 4.418055 6.876319 21 H 6.539776 5.710426 6.637973 4.365733 6.489477 22 H 6.085560 5.460779 6.361749 4.430917 6.408629 23 H 6.796363 5.751873 6.519828 4.406380 6.204501 24 H 2.423934 3.767930 4.248473 4.849369 5.568547 25 H 2.473912 2.879832 2.900676 4.079906 4.098392 26 C 2.707934 3.954926 4.226153 5.153445 5.545076 27 C 2.749599 3.702895 3.670422 5.054515 4.987665 28 H 5.708157 3.877543 3.385179 3.387507 2.147380 29 H 3.004004 2.154016 1.083722 3.387002 2.135531 30 H 2.878142 2.152780 3.388794 1.085368 3.859531 31 H 3.698813 4.731103 4.809827 5.926877 6.030085 32 H 3.016434 4.588746 5.070301 5.685973 6.427794 33 H 3.179538 3.589914 3.166096 4.978693 4.350897 34 H 2.455719 2.748428 2.959548 3.753862 4.047399 35 H 2.469984 3.556209 4.301070 4.275954 5.456180 36 H 4.990505 3.396935 2.141960 3.857049 1.082779 37 H 4.913817 3.393397 3.854821 2.140933 3.386701 38 H 3.700248 4.724218 4.623498 6.073508 5.896215 39 O 5.847595 6.568215 7.948490 5.982596 8.696712 40 H 5.989073 6.880359 8.238190 6.438922 9.067819 41 H 5.106367 6.019331 7.383744 5.638100 8.254154 6 7 8 9 10 6 C 0.000000 7 C 1.385795 0.000000 8 O 5.589587 6.708303 0.000000 9 Si 5.869364 7.147783 1.633678 0.000000 10 H 5.013754 6.037217 0.971856 2.283104 0.000000 11 C 5.032809 5.361559 4.038565 5.532476 3.331991 12 C 5.271150 5.443925 4.866171 6.042274 3.919914 13 C 4.636062 5.997851 2.918590 1.859520 3.134455 14 C 4.317235 5.694934 3.645765 2.848430 3.896185 15 C 4.524063 5.815049 3.825685 2.833634 3.781736 16 C 3.871675 5.197205 4.895057 4.145315 4.981774 17 C 4.099536 5.326293 5.032543 4.138041 4.893569 18 C 3.749931 4.996362 5.475320 4.657288 5.403472 19 H 4.853689 6.182858 3.584675 2.971668 4.002678 20 H 5.179549 6.379466 3.908737 2.949940 3.804656 21 H 4.130546 5.345686 5.638256 4.993185 5.754935 22 H 4.504151 5.566580 5.847320 4.980443 5.616082 23 H 3.924706 4.992400 6.518718 5.740290 6.395870 24 H 6.045459 6.349182 4.774792 5.893539 3.885847 25 H 5.009178 5.018408 5.564319 6.559893 4.595215 26 C 6.281249 6.448194 4.979182 6.524666 4.255707 27 C 6.081744 6.056411 5.678119 7.062266 4.805446 28 H 2.144844 1.082642 7.678509 8.014075 7.050612 29 H 3.856044 3.381391 6.242932 7.292261 5.339510 30 H 2.142374 3.383885 3.495764 3.763933 2.984626 31 H 6.953242 7.000047 5.823744 7.410786 5.177765 32 H 6.925292 7.244476 4.659517 6.221740 4.026641 33 H 5.806544 5.551305 6.335969 7.684433 5.448561 34 H 4.656871 4.780923 4.805837 6.204591 4.118263 35 H 5.434106 5.941114 3.535697 5.094226 3.052350 36 H 3.384021 2.148200 7.817461 8.568093 7.005399 37 H 1.082469 2.147530 5.860553 5.870135 5.428844 38 H 7.094240 7.021294 6.434191 7.814149 5.586299 39 O 6.945374 8.255643 2.616468 1.638827 3.520352 40 H 7.470039 8.728422 2.681063 2.242974 3.650030 41 H 6.741838 7.976097 2.556921 1.478826 2.990386 11 12 13 14 15 11 C 0.000000 12 C 2.697465 0.000000 13 C 5.943359 6.301095 0.000000 14 C 6.206047 6.973839 1.398299 0.000000 15 C 6.454329 6.248957 1.395921 2.398896 0.000000 16 C 6.916179 7.532314 2.423135 1.387290 2.772609 17 C 7.139689 6.863568 2.425313 2.776789 1.389294 18 C 7.352205 7.480193 2.799023 2.404740 2.401914 19 H 6.159569 7.317027 2.151493 1.084276 3.384470 20 H 6.601884 6.035933 2.151528 3.386622 1.085273 21 H 7.380275 8.238363 3.402607 2.145343 3.855542 22 H 7.747332 7.120319 3.404003 3.859427 2.147811 23 H 8.094824 8.152800 3.882155 3.386337 3.384379 24 H 3.345144 1.091161 6.372101 7.224694 6.276450 25 H 3.532270 1.090036 6.555060 7.214088 6.294469 26 C 1.529706 2.457454 7.136056 7.567072 7.535538 27 C 2.450188 1.533201 7.446914 7.975122 7.568765 28 H 6.390079 6.481492 6.723300 6.291676 6.488455 29 H 3.291448 2.812436 6.936355 7.122577 6.876886 30 H 4.108085 4.481376 2.802074 2.866831 2.975901 31 H 2.179759 3.432696 8.038925 8.361226 8.514116 32 H 2.160908 2.759890 7.091991 7.662146 7.525816 33 H 2.750619 2.169215 7.859042 8.244049 7.953149 34 H 1.091560 3.228218 6.358864 6.421185 6.853031 35 H 1.089375 3.603847 5.700825 5.892982 6.426823 36 H 5.367176 5.145880 7.712427 7.577229 7.516204 37 H 5.891432 6.218767 4.393866 3.863515 4.269273 38 H 3.425588 2.182869 8.312548 8.932753 8.377900 39 O 6.482915 7.432405 2.831401 3.249939 4.035605 40 H 6.380078 7.534325 3.666016 4.018553 4.888130 41 H 6.304042 6.265184 2.708868 3.978500 3.068399 16 17 18 19 20 16 C 0.000000 17 C 2.405945 0.000000 18 C 1.390331 1.387611 0.000000 19 H 2.140523 3.861032 3.384514 0.000000 20 H 3.857818 2.139552 3.380589 4.287469 0.000000 21 H 1.082941 3.387086 2.147422 2.463776 4.940740 22 H 3.387877 1.082639 2.145731 4.943667 2.462018 23 H 2.147624 2.144938 1.083133 4.277680 4.273997 24 H 7.895511 7.034974 7.808106 7.587672 5.892314 25 H 7.594214 6.722643 7.363701 7.682463 6.069400 26 C 8.316089 8.286512 8.651458 7.558299 7.503920 27 C 8.563941 8.184526 8.661055 8.161269 7.439476 28 H 5.589335 5.807759 5.319442 6.787042 7.110014 29 H 7.249336 7.005230 7.190512 7.460216 7.037135 30 H 3.108530 3.209155 3.270381 3.410011 3.574467 31 H 9.095318 9.235533 9.508191 8.260268 8.536849 32 H 8.548854 8.426142 8.900418 7.631513 7.387527 33 H 8.688106 8.410138 8.766163 8.438127 7.925012 34 H 6.958149 7.358497 7.407070 6.361538 7.123036 35 H 6.746133 7.218146 7.361636 5.677020 6.634143 36 H 7.252694 7.185897 7.049160 7.994318 7.890798 37 H 3.123693 3.612883 2.968381 4.454498 5.073273 38 H 9.554054 9.034711 9.600715 9.133727 8.141912 39 O 4.602027 5.191522 5.420592 2.895752 4.317333 40 H 5.388707 6.069590 6.276547 3.507691 5.116095 41 H 5.118322 4.449044 5.308362 4.304428 2.662561 21 22 23 24 25 21 H 0.000000 22 H 4.282142 0.000000 23 H 2.473430 2.471743 0.000000 24 H 8.690429 7.253718 8.548242 0.000000 25 H 8.303786 6.834559 7.925136 1.755679 0.000000 26 C 8.844281 8.792052 9.398546 2.903541 3.406921 27 C 9.156921 8.514379 9.317299 2.167347 2.209962 28 H 5.587824 5.970983 5.096608 7.390907 5.993636 29 H 7.671130 7.254306 7.571107 3.886580 2.476577 30 H 3.765284 3.910951 4.001183 4.984920 4.562477 31 H 9.537319 9.771557 10.227960 3.908674 4.284326 32 H 9.150501 8.942816 9.728029 2.787269 3.821928 33 H 9.192626 8.717970 9.322737 3.045050 2.435571 34 H 7.294621 7.960926 8.041917 4.084992 3.828653 35 H 7.167249 7.941108 8.173643 4.064582 4.498756 36 H 7.437989 7.320627 7.080300 6.168968 4.581029 37 H 3.263836 4.064134 2.993949 6.918227 5.977622 38 H 10.186265 9.302035 10.263334 2.403901 2.715202 39 O 5.220378 6.124373 6.469254 7.308471 8.036673 40 H 5.933937 7.005151 7.323919 7.385130 8.243914 41 H 6.076242 5.050084 6.359926 5.881619 6.726495 26 27 28 29 30 26 C 0.000000 27 C 1.527294 0.000000 28 H 7.471131 7.054701 0.000000 29 H 3.698621 2.919632 4.272956 0.000000 30 H 5.410450 5.488676 4.277200 4.291653 0.000000 31 H 1.091093 2.186343 7.968651 4.186591 6.247794 32 H 1.093754 2.154516 8.297488 4.615385 5.760120 33 H 2.148359 1.092686 6.477026 2.230663 5.602518 34 H 2.170646 2.818108 5.742557 2.815020 4.185835 35 H 2.196239 3.416663 6.947300 4.295773 4.258822 36 H 6.044665 5.362420 2.474900 2.454213 4.942273 37 H 7.210766 7.091686 2.478142 4.938496 2.454486 38 H 2.185052 1.091145 7.996254 3.783395 6.484265 39 O 7.523112 8.286149 9.058466 8.566355 4.945041 40 H 7.339984 8.244763 9.569131 8.772609 5.458619 41 H 7.054071 7.419706 8.856539 7.901782 4.666049 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464552 3.047960 0.000000 34 H 2.455853 3.061096 2.678375 0.000000 35 H 2.646690 2.451283 3.799916 1.765796 0.000000 36 H 6.403520 6.997938 4.559838 4.631913 6.199254 37 H 7.893666 7.793192 6.863890 5.556506 6.159621 38 H 2.596373 2.473615 1.757808 3.839905 4.293911 39 O 8.282398 7.177615 8.898719 7.108425 5.818041 40 H 8.022104 6.921142 8.897991 7.050744 5.603142 41 H 8.016605 6.608673 8.154274 7.092458 5.989751 36 37 38 39 40 36 H 0.000000 37 H 4.283693 0.000000 38 H 6.169727 8.108505 0.000000 39 O 9.765428 6.814417 9.049251 0.000000 40 H 10.115297 7.423837 8.969085 0.960019 0.000000 41 H 9.298482 6.777716 8.024214 2.575526 3.095582 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3512386 0.2018804 0.1422060 Leave Link 202 at Sat Mar 3 10:08:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.0366816669 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027751446 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.0339065223 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3462 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.34% GePol: Cavity surface area = 393.186 Ang**2 GePol: Cavity volume = 495.218 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146868447 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.0192196776 Hartrees. Leave Link 301 at Sat Mar 3 10:08:25 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41018 LenP2D= 88438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 10:08:27 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:08:28 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000024 0.000047 0.000016 Rot= 1.000000 -0.000002 -0.000007 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18698907491 Leave Link 401 at Sat Mar 3 10:08:35 2018, MaxMem= 3087007744 cpu: 88.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1960. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2050 975. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-13 for 2364 2363. E= -1403.72524393221 DIIS: error= 9.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72524393221 IErMin= 1 ErrMin= 9.07D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.05D-03 OVMax= 6.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -1403.72526006566 Delta-E= -0.000016133443 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72526006566 IErMin= 2 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.11D-04 DE=-1.61D-05 OVMax= 1.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.07D+00 E= -1403.72526085862 Delta-E= -0.000000792964 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72526085862 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.358D+00 0.687D+00 Coeff: -0.458D-01 0.358D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=4.15D-05 DE=-7.93D-07 OVMax= 8.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.94D-07 CP: 1.00D+00 1.08D+00 8.72D-01 E= -1403.72526093336 Delta-E= -0.000000074735 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72526093336 IErMin= 4 ErrMin= 5.63D-06 ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.103D+00 0.325D+00 0.775D+00 Coeff: 0.268D-02-0.103D+00 0.325D+00 0.775D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.60D-05 DE=-7.47D-08 OVMax= 2.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 1.03D+00 8.78D-01 E= -1403.72526095722 Delta-E= -0.000000023868 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72526095722 IErMin= 5 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.527D-01 0.900D-01 0.275D+00 0.685D+00 Coeff: 0.282D-02-0.527D-01 0.900D-01 0.275D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=2.88D-06 DE=-2.39D-08 OVMax= 7.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.17D-01 9.15D-01 E= -1403.72526095802 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72526095802 IErMin= 6 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-03-0.101D-01-0.235D-02 0.181D-01 0.308D+00 0.685D+00 Coeff: 0.934D-03-0.101D-01-0.235D-02 0.181D-01 0.308D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.11D-06 DE=-8.00D-10 OVMax= 3.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.22D-01 9.86D-01 CP: 9.50D-01 E= -1403.72526095821 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72526095821 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-04 0.408D-02-0.134D-01-0.332D-01 0.102D-01 0.245D+00 Coeff-Com: 0.788D+00 Coeff: -0.724D-04 0.408D-02-0.134D-01-0.332D-01 0.102D-01 0.245D+00 Coeff: 0.788D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=4.88D-07 DE=-1.87D-10 OVMax= 1.59D-06 Error on total polarization charges = 0.00943 SCF Done: E(RM062X) = -1403.72526096 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.398790341783D+03 PE=-6.858969275134D+03 EE= 2.277434452715D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.22 (included in total energy above) Leave Link 502 at Sat Mar 3 10:20:27 2018, MaxMem= 3087007744 cpu: 8486.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:20:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57060133D+02 Leave Link 801 at Sat Mar 3 10:20:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:20:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:20:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:20:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:20:28 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41018 LenP2D= 88438. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 10:20:48 2018, MaxMem= 3087007744 cpu: 237.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:20:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:24:40 2018, MaxMem= 3087007744 cpu: 2777.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53910723D+00-3.57721005D-01 4.57524344D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247620 -0.000103487 0.000179574 2 6 -0.000043911 -0.000011802 0.000068895 3 6 -0.000024797 -0.000029106 0.000029558 4 6 -0.000008639 0.000032009 0.000107143 5 6 0.000024494 -0.000000608 0.000028986 6 6 0.000041582 0.000061786 0.000106576 7 6 0.000059237 0.000044835 0.000068118 8 8 -0.000041450 0.000032260 -0.000162132 9 14 -0.000045403 0.000042557 -0.000157347 10 1 -0.000014246 -0.000006647 -0.000006825 11 6 -0.000004262 -0.000019192 0.000073859 12 6 -0.000147584 0.000055030 0.000022479 13 6 0.000052614 -0.000019559 -0.000058752 14 6 0.000040338 -0.000023159 -0.000065576 15 6 0.000119280 -0.000055078 -0.000046635 16 6 0.000097421 -0.000056328 -0.000063005 17 6 0.000175656 -0.000088782 -0.000044719 18 6 0.000162594 -0.000091795 -0.000051126 19 1 -0.000000501 0.000001677 -0.000005529 20 1 0.000010869 -0.000004571 -0.000003444 21 1 0.000007460 -0.000004862 -0.000005691 22 1 0.000018668 -0.000011060 -0.000003631 23 1 0.000016931 -0.000010155 -0.000005072 24 1 -0.000017237 0.000003061 0.000004804 25 1 -0.000013295 0.000005920 0.000001436 26 6 -0.000054811 0.000046794 0.000026169 27 6 -0.000093058 0.000106619 -0.000013908 28 1 0.000008368 0.000005624 0.000004536 29 1 -0.000005848 -0.000004982 0.000000563 30 1 0.000000033 0.000002602 0.000011743 31 1 -0.000001428 0.000008221 0.000000731 32 1 -0.000008649 0.000000442 0.000005768 33 1 -0.000003849 0.000013290 -0.000005345 34 1 0.000004626 0.000003141 0.000002709 35 1 0.000004240 -0.000005473 0.000010359 36 1 0.000002498 -0.000001076 -0.000000380 37 1 0.000007535 0.000007362 0.000010406 38 1 -0.000014595 0.000011926 -0.000002220 39 8 -0.000055185 0.000057382 -0.000057363 40 1 -0.000005060 0.000002850 -0.000002149 41 1 -0.000003013 0.000002333 -0.000003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247620 RMS 0.000057736 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:24:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 300 Point Number: 211 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.680173 -0.340593 -1.080484 2 6 1.799771 -0.435578 0.745321 3 6 2.985206 -0.731273 1.421401 4 6 0.641014 -0.219311 1.488864 5 6 3.009825 -0.815021 2.804360 6 6 0.661878 -0.314251 2.875496 7 6 1.844547 -0.610160 3.534405 8 8 -1.438446 -0.240089 -2.303945 9 14 -2.675043 0.721685 -1.840565 10 1 -0.536736 -0.065025 -1.986493 11 6 2.088356 -2.083215 -1.615060 12 6 3.348498 0.301812 -1.617561 13 6 -2.697742 1.054358 -0.011185 14 6 -3.153208 0.092797 0.896115 15 6 -2.198827 2.256502 0.493325 16 6 -3.107207 0.325102 2.263042 17 6 -2.147001 2.494217 1.861149 18 6 -2.602259 1.527112 2.745972 19 1 -3.552501 -0.845283 0.527027 20 1 -1.847061 3.022430 -0.190365 21 1 -3.466368 -0.427782 2.953643 22 1 -1.755929 3.431710 2.235685 23 1 -2.567099 1.710152 3.812948 24 1 3.179831 0.960894 -2.470670 25 1 3.804122 0.903077 -0.830753 26 6 3.231428 -1.938281 -2.621232 27 6 4.194390 -0.905218 -2.039758 28 1 1.862948 -0.678838 4.614710 29 1 3.899860 -0.899359 0.864975 30 1 -0.288516 0.028575 0.986320 31 1 3.719933 -2.895313 -2.810802 32 1 2.840597 -1.575217 -3.576079 33 1 4.698294 -1.336648 -1.171477 34 1 2.409652 -2.661611 -0.746883 35 1 1.209590 -2.567913 -2.038822 36 1 3.937427 -1.041864 3.314758 37 1 -0.250250 -0.147925 3.434153 38 1 4.968784 -0.619738 -2.753490 39 8 -4.049087 -0.085561 -2.222810 40 1 -3.997695 -0.710575 -2.949689 41 1 -2.604654 2.023200 -2.539157 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.49256 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. Point Number212 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:24:40 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.677291 -0.341785 -1.078402 2 6 0 1.798500 -0.435947 0.747336 3 6 0 2.984485 -0.732139 1.422260 4 6 0 0.640747 -0.218367 1.492034 5 6 0 3.010613 -0.815054 2.805232 6 6 0 0.663130 -0.312428 2.878707 7 6 0 1.846308 -0.608823 3.536463 8 8 0 -1.439571 -0.239408 -2.307676 9 14 0 -2.675622 0.722233 -1.842577 10 1 0 -0.538322 -0.066608 -1.987631 11 6 0 2.088206 -2.083757 -1.612871 12 6 0 3.344111 0.303477 -1.616858 13 6 0 -2.696195 1.053724 -0.012943 14 6 0 -3.151998 0.092116 0.894126 15 6 0 -2.195265 2.254892 0.491914 16 6 0 -3.104341 0.323393 2.261179 17 6 0 -2.141794 2.491581 1.859850 18 6 0 -2.597423 1.524429 2.744443 19 1 0 -3.552844 -0.845190 0.524762 20 1 0 -1.843189 3.020847 -0.191588 21 1 0 -3.463758 -0.429530 2.951604 22 1 0 -1.749163 3.428307 2.234673 23 1 0 -2.561027 1.706706 3.811512 24 1 0 3.173597 0.962591 -2.469569 25 1 0 3.799485 0.905178 -0.830241 26 6 0 3.229794 -1.936874 -2.620436 27 6 0 4.191608 -0.902034 -2.040201 28 1 0 1.865867 -0.676859 4.616790 29 1 0 3.898354 -0.901302 0.864853 30 1 0 -0.289165 0.029827 0.990379 31 1 0 3.719785 -2.893048 -2.810505 32 1 0 2.837162 -1.574602 -3.574841 33 1 0 4.697457 -1.332524 -1.172588 34 1 0 2.411711 -2.661273 -0.744921 35 1 0 1.209884 -2.570293 -2.035448 36 1 0 3.938609 -1.042311 3.314729 37 1 0 -0.248242 -0.145089 3.438288 38 1 0 4.964546 -0.615127 -2.754942 39 8 0 -4.050312 -0.084291 -2.224073 40 1 0 -3.999492 -0.709729 -2.950626 41 1 0 -2.605782 2.024141 -2.540470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832179 0.000000 3 C 2.848586 1.396356 0.000000 4 C 2.774311 1.393667 2.400404 0.000000 5 C 4.133322 2.418239 1.385703 2.774309 0.000000 6 C 4.085108 2.418070 2.772379 1.390040 2.401814 7 C 4.625674 2.794888 2.404269 2.405311 1.390265 8 O 3.352078 4.456100 5.807535 4.331970 6.802745 9 Si 4.545762 5.297810 6.694114 4.796109 7.503243 10 H 2.410676 3.616240 4.947772 3.677133 6.010545 11 C 1.867879 2.893057 3.441250 3.900673 4.688291 12 C 1.866704 2.919773 3.230800 4.152795 4.573534 13 C 4.712752 4.795772 6.125295 3.875352 6.633408 14 C 5.234613 4.980745 6.214076 3.852117 6.515601 15 C 4.919890 4.822449 6.051256 3.893612 6.471258 16 C 5.870203 5.187116 6.236324 3.861447 6.243775 17 C 5.589876 5.033292 6.071457 3.901492 6.194747 18 C 6.030762 5.211108 6.164248 3.884792 6.076754 19 H 5.493438 5.371582 6.599617 4.349106 6.948411 20 H 4.948487 5.108121 6.324226 4.415544 6.874188 21 H 6.532920 5.705278 6.634026 4.361409 6.487490 22 H 6.077060 5.452572 6.354270 4.422828 6.402118 23 H 6.787556 5.743310 6.512234 4.397413 6.197987 24 H 2.423978 3.767662 4.249024 4.848123 5.568672 25 H 2.473905 2.879463 2.901515 4.078351 4.098559 26 C 2.707848 3.955158 4.225512 5.154498 5.544763 27 C 2.749677 3.703318 3.670782 5.054968 4.988039 28 H 5.708156 3.877531 3.385171 3.387511 2.147389 29 H 3.003735 2.154009 1.083732 3.386999 2.135555 30 H 2.878351 2.152757 3.388790 1.085355 3.859541 31 H 3.698770 4.731481 4.809001 5.928426 6.029717 32 H 3.016180 4.588743 5.069759 5.686549 6.427467 33 H 3.179911 3.590809 3.166697 4.979805 4.351583 34 H 2.455729 2.748624 2.957414 3.756072 4.046084 35 H 2.469949 3.556091 4.299274 4.277686 5.454876 36 H 4.990380 3.396947 2.141961 3.857070 1.082778 37 H 4.913946 3.393372 3.854804 2.140928 3.386701 38 H 3.700209 4.724606 4.624213 6.073670 5.896894 39 O 5.846735 6.569744 7.950083 5.986106 8.699689 40 H 5.988863 6.882339 8.240058 6.442863 9.070974 41 H 5.106855 6.021578 7.385891 5.641798 8.257206 6 7 8 9 10 6 C 0.000000 7 C 1.385786 0.000000 8 O 5.596897 6.714717 0.000000 9 Si 5.874378 7.152177 1.633674 0.000000 10 H 5.018482 6.041198 0.971874 2.282841 0.000000 11 C 5.034155 5.361864 4.040988 5.533570 3.332864 12 C 5.270399 5.443567 4.863699 6.038500 3.917616 13 C 4.638219 5.999724 2.918406 1.859535 3.132244 14 C 4.319424 5.697045 3.646073 2.848425 3.893716 15 C 4.523089 5.814160 3.824958 2.833661 3.779281 16 C 3.870330 5.196567 4.895165 4.145321 4.978850 17 C 4.094891 5.322452 5.031867 4.138059 4.890661 18 C 3.744766 4.992475 5.475002 4.657294 5.400354 19 H 4.857914 6.186845 3.585470 2.971637 4.000706 20 H 5.178713 6.378500 3.907684 2.949972 3.802740 21 H 4.129192 5.345185 5.638573 4.993185 5.752038 22 H 4.497447 5.560619 5.846444 4.980475 5.613236 23 H 3.916914 4.986174 6.518395 5.740299 6.392655 24 H 6.044185 6.348500 4.769940 5.887635 3.881991 25 H 5.007552 5.017489 5.562427 6.556318 4.593527 26 C 6.282290 6.448656 4.978170 6.523024 4.254061 27 C 6.082224 6.056863 5.676336 7.059472 4.803429 28 H 2.144835 1.082643 7.685409 8.019102 7.054850 29 H 3.856042 3.381410 6.244717 7.292682 5.340176 30 H 2.142380 3.383883 3.503296 3.768320 2.989970 31 H 6.954845 7.000828 5.823538 7.410018 5.176616 32 H 6.925878 7.244664 4.656060 6.218277 4.023328 33 H 5.807701 5.552293 6.336122 7.683306 5.447955 34 H 4.658894 4.781473 4.810406 6.207569 4.120596 35 H 5.435606 5.941262 3.539314 5.096575 3.054005 36 H 3.384022 2.148208 7.821822 8.570850 7.007847 37 H 1.082465 2.147516 5.868923 5.876390 5.434235 38 H 7.094492 7.021768 6.430702 7.809808 5.583117 39 O 6.950320 8.260087 2.616681 1.638840 3.519985 40 H 7.475227 8.733034 2.681004 2.242971 3.649749 41 H 6.746319 7.980145 2.556931 1.478816 2.991865 11 12 13 14 15 11 C 0.000000 12 C 2.697443 0.000000 13 C 5.940879 6.294498 0.000000 14 C 6.203160 6.967721 1.398292 0.000000 15 C 6.449970 6.240162 1.395928 2.398898 0.000000 16 C 6.911235 7.524766 2.423138 1.387297 2.772617 17 C 7.133471 6.853499 2.425314 2.776791 1.389291 18 C 7.345768 7.470842 2.799017 2.404734 2.401914 19 H 6.158324 7.312588 2.151475 1.084274 3.384465 20 H 6.597946 6.026904 2.151536 3.386623 1.085274 21 H 7.375310 8.231356 3.402607 2.145350 3.855550 22 H 7.740274 7.109169 3.404011 3.859427 2.147817 23 H 8.087453 8.142905 3.882153 3.386338 3.384378 24 H 3.345480 1.091156 6.363786 7.217016 6.266187 25 H 3.531957 1.090035 6.548580 7.208164 6.285447 26 C 1.529701 2.457522 7.131623 7.562818 7.529202 27 C 2.450180 1.533208 7.441545 7.970392 7.561080 28 H 6.390419 6.481097 6.726199 6.295119 6.488648 29 H 3.288458 2.813817 6.934027 7.120056 6.872615 30 H 4.110479 4.480319 2.801573 2.865127 2.971968 31 H 2.179755 3.432739 8.035432 8.358044 8.508529 32 H 2.160903 2.760050 7.086131 7.656347 7.518566 33 H 2.750707 2.169198 7.855256 8.241047 7.946681 34 H 1.091566 3.227907 6.358278 6.420474 6.850012 35 H 1.089375 3.603983 5.699252 5.890402 6.423784 36 H 5.365616 5.146369 7.712806 7.577793 7.514269 37 H 5.893354 6.217773 4.397798 3.867923 4.269886 38 H 3.425571 2.182861 8.306057 8.927160 8.369109 39 O 6.484816 7.429439 2.831574 3.249808 4.036033 40 H 6.382602 7.532199 3.665833 4.017875 4.888281 41 H 6.306250 6.262185 2.708925 3.978382 3.068733 16 17 18 19 20 16 C 0.000000 17 C 2.405951 0.000000 18 C 1.390323 1.387618 0.000000 19 H 2.140533 3.861031 3.384510 0.000000 20 H 3.857827 2.139553 3.380593 4.287460 0.000000 21 H 1.082940 3.387093 2.147419 2.463793 4.940749 22 H 3.387876 1.082639 2.145730 4.943666 2.462033 23 H 2.147621 2.144940 1.083137 4.277686 4.273998 24 H 7.886765 7.023893 7.797836 7.581496 5.881646 25 H 7.586710 6.712083 7.354064 7.678317 6.060008 26 C 8.310249 8.278777 8.644015 7.555674 7.497564 27 C 8.557711 8.175512 8.652830 8.158357 7.431362 28 H 5.590383 5.805263 5.317171 6.792308 7.109896 29 H 7.244815 6.998933 7.184159 7.459166 7.033110 30 H 3.102633 3.201320 3.261691 3.410872 3.571867 31 H 9.090444 9.228465 9.501508 8.258865 8.531094 32 H 8.541837 8.417821 8.892247 7.626989 7.380396 33 H 8.683368 8.402072 8.759029 8.437177 7.917970 34 H 6.954977 7.353309 7.401837 6.362874 7.120171 35 H 6.741436 7.213159 7.355929 5.675758 6.631886 36 H 7.251087 7.181669 7.045075 7.996539 7.888770 37 H 3.124479 3.609576 2.964349 4.460849 5.073757 38 H 9.547211 9.024855 9.591888 9.129913 8.132426 39 O 4.602016 5.191916 5.420795 2.895261 4.317901 40 H 5.388093 6.069605 6.276231 3.506589 5.116555 41 H 5.118295 4.449337 5.308492 4.304141 2.663121 21 22 23 24 25 21 H 0.000000 22 H 4.282141 0.000000 23 H 2.473432 2.471730 0.000000 24 H 8.682258 7.241769 8.537657 0.000000 25 H 8.296896 6.822563 7.914823 1.755685 0.000000 26 C 8.838742 8.783352 9.390380 2.903931 3.406848 27 C 9.151284 8.504067 9.308391 2.167378 2.209928 28 H 5.589178 5.966180 5.091881 7.390158 5.992650 29 H 7.666668 7.246818 7.563604 3.888154 2.479211 30 H 3.759714 3.902503 3.991500 4.983173 4.560478 31 H 9.532791 9.763336 10.220442 3.909029 4.284194 32 H 9.143701 8.933864 9.719343 2.787860 3.822068 33 H 9.188568 8.708263 9.314707 3.044973 2.435337 34 H 7.291510 7.954485 8.035449 4.085005 3.827894 35 H 7.162156 7.935558 8.166971 4.065205 4.498606 36 H 7.436558 7.314622 7.074543 6.169520 4.581795 37 H 3.264554 4.058400 2.986205 6.916553 5.975574 38 H 10.180149 9.290829 10.253949 2.403774 2.715358 39 O 5.220237 6.124871 6.469461 7.303499 8.033750 40 H 5.933115 7.005330 7.323582 7.381143 8.241845 41 H 6.076142 5.050492 6.360066 5.876490 6.723422 26 27 28 29 30 26 C 0.000000 27 C 1.527303 0.000000 28 H 7.471638 7.055161 0.000000 29 H 3.696840 2.919818 4.272985 0.000000 30 H 5.411929 5.489090 4.277198 4.291629 0.000000 31 H 1.091094 2.186349 7.969517 4.184160 6.249928 32 H 1.093750 2.154528 8.297720 4.614146 5.761019 33 H 2.148380 1.092683 6.478016 2.230625 5.603644 34 H 2.170615 2.817925 5.743151 2.810513 4.189035 35 H 2.196239 3.416692 6.947494 4.292453 4.261854 36 H 6.043910 5.362738 2.474909 2.454260 4.942282 37 H 7.212168 7.092184 2.478124 4.938490 2.454492 38 H 2.185057 1.091148 7.996752 3.784386 6.484202 39 O 7.522574 8.284429 9.063648 8.566813 4.948934 40 H 7.340128 8.243784 9.574409 8.773287 5.463057 41 H 7.053367 7.417363 8.861005 7.903052 4.670213 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464517 3.047969 0.000000 34 H 2.455893 3.061096 2.678265 0.000000 35 H 2.646599 2.451360 3.799969 1.765821 0.000000 36 H 6.402468 6.997334 4.560273 4.629601 6.197181 37 H 7.895817 7.794049 6.865138 5.559296 6.161942 38 H 2.596429 2.473578 1.757793 3.839774 4.293930 39 O 8.282960 7.175159 8.898717 7.112417 5.821121 40 H 8.023326 6.919356 8.898663 7.055295 5.606857 41 H 8.016512 6.606551 8.153257 7.095938 5.993595 36 37 38 39 40 36 H 0.000000 37 H 4.283689 0.000000 38 H 6.170570 8.108649 0.000000 39 O 9.768264 6.820687 9.046065 0.000000 40 H 10.118237 7.430271 8.966673 0.960018 0.000000 41 H 9.301372 6.783001 8.020075 2.575318 3.095917 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3510199 0.2021183 0.1422804 Leave Link 202 at Sat Mar 3 10:24:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.2366030381 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027757084 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.2338273297 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3464 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.51% GePol: Cavity surface area = 393.144 Ang**2 GePol: Cavity volume = 495.216 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146841311 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.2191431986 Hartrees. Leave Link 301 at Sat Mar 3 10:24:41 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41026 LenP2D= 88457. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.11D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 10:24:44 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:24:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000023 0.000048 0.000016 Rot= 1.000000 -0.000002 -0.000007 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18696952669 Leave Link 401 at Sat Mar 3 10:24:51 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2694. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 1908 126. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-13 for 879 867. E= -1403.72526404271 DIIS: error= 9.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72526404271 IErMin= 1 ErrMin= 9.12D-05 ErrMax= 9.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.06D-03 OVMax= 6.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -1403.72528014975 Delta-E= -0.000016107034 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72528014975 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.11D-04 DE=-1.61D-05 OVMax= 1.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 E= -1403.72528093800 Delta-E= -0.000000788248 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72528093800 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.355D+00 0.690D+00 Coeff: -0.453D-01 0.355D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=4.09D-05 DE=-7.88D-07 OVMax= 8.09D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.89D-07 CP: 1.00D+00 1.08D+00 8.75D-01 E= -1403.72528101138 Delta-E= -0.000000073383 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72528101138 IErMin= 4 ErrMin= 5.56D-06 ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.103D+00 0.328D+00 0.772D+00 Coeff: 0.268D-02-0.103D+00 0.328D+00 0.772D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.61D-05 DE=-7.34D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.75D-01 E= -1403.72528103511 Delta-E= -0.000000023733 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72528103511 IErMin= 5 ErrMin= 7.04D-07 ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.525D-01 0.910D-01 0.273D+00 0.685D+00 Coeff: 0.280D-02-0.525D-01 0.910D-01 0.273D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=2.81D-06 DE=-2.37D-08 OVMax= 7.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 1.09D+00 1.05D+00 9.14D-01 9.16D-01 E= -1403.72528103575 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72528103575 IErMin= 6 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 7.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.993D-02-0.250D-02 0.174D-01 0.308D+00 0.686D+00 Coeff: 0.922D-03-0.993D-02-0.250D-02 0.174D-01 0.308D+00 0.686D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.11D-06 DE=-6.38D-10 OVMax= 3.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.08D+00 1.05D+00 9.19D-01 9.88D-01 CP: 9.50D-01 E= -1403.72528103594 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72528103594 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-04 0.409D-02-0.135D-01-0.332D-01 0.102D-01 0.244D+00 Coeff-Com: 0.788D+00 Coeff: -0.736D-04 0.409D-02-0.135D-01-0.332D-01 0.102D-01 0.244D+00 Coeff: 0.788D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=4.87D-07 DE=-1.87D-10 OVMax= 1.59D-06 Error on total polarization charges = 0.00943 SCF Done: E(RM062X) = -1403.72528104 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.398790418714D+03 PE=-6.859368297157D+03 EE= 2.277633454208D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 10:36:45 2018, MaxMem= 3087007744 cpu: 8508.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57449298D+02 Leave Link 801 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:36:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41026 LenP2D= 88457. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 10:37:06 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:37:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:40:58 2018, MaxMem= 3087007744 cpu: 2773.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.53974630D+00-3.58493977D-01 4.59745009D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247546 -0.000104265 0.000180871 2 6 -0.000043306 -0.000012141 0.000069376 3 6 -0.000024098 -0.000029263 0.000029651 4 6 -0.000007966 0.000031574 0.000107707 5 6 0.000025669 -0.000000730 0.000028888 6 6 0.000042945 0.000061355 0.000107104 7 6 0.000060632 0.000044685 0.000068344 8 8 -0.000039852 0.000034591 -0.000163666 9 14 -0.000045258 0.000042507 -0.000157494 10 1 -0.000014667 -0.000006624 -0.000007044 11 6 -0.000003928 -0.000019290 0.000074224 12 6 -0.000147994 0.000055028 0.000022660 13 6 0.000053067 -0.000020070 -0.000058966 14 6 0.000040737 -0.000023472 -0.000065806 15 6 0.000118642 -0.000054959 -0.000046894 16 6 0.000096209 -0.000056172 -0.000063181 17 6 0.000173684 -0.000088366 -0.000044983 18 6 0.000159917 -0.000090868 -0.000051432 19 1 -0.000000430 0.000001534 -0.000005589 20 1 0.000010817 -0.000004571 -0.000003453 21 1 0.000007344 -0.000004821 -0.000005713 22 1 0.000018416 -0.000010873 -0.000003608 23 1 0.000016609 -0.000010007 -0.000005000 24 1 -0.000017293 0.000003032 0.000004923 25 1 -0.000013276 0.000005868 0.000001492 26 6 -0.000055651 0.000047261 0.000025571 27 6 -0.000093692 0.000106939 -0.000014692 28 1 0.000008505 0.000005622 0.000004499 29 1 -0.000005808 -0.000004966 0.000000538 30 1 -0.000000416 0.000002760 0.000011839 31 1 -0.000001534 0.000008339 0.000000593 32 1 -0.000008739 0.000000443 0.000005888 33 1 -0.000003918 0.000013374 -0.000005566 34 1 0.000004671 0.000003334 0.000002509 35 1 0.000004404 -0.000005337 0.000010480 36 1 0.000002576 -0.000001074 -0.000000428 37 1 0.000007739 0.000007295 0.000010481 38 1 -0.000014820 0.000011916 -0.000002228 39 8 -0.000054245 0.000055366 -0.000056304 40 1 -0.000004974 0.000002719 -0.000002058 41 1 -0.000003173 0.000002327 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247546 RMS 0.000057720 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:40:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 300 Point Number: 212 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.677291 -0.341785 -1.078402 2 6 1.798500 -0.435947 0.747336 3 6 2.984485 -0.732139 1.422260 4 6 0.640747 -0.218367 1.492034 5 6 3.010613 -0.815054 2.805232 6 6 0.663130 -0.312428 2.878707 7 6 1.846308 -0.608823 3.536463 8 8 -1.439571 -0.239408 -2.307676 9 14 -2.675622 0.722233 -1.842577 10 1 -0.538322 -0.066608 -1.987631 11 6 2.088206 -2.083757 -1.612871 12 6 3.344111 0.303477 -1.616858 13 6 -2.696195 1.053724 -0.012943 14 6 -3.151998 0.092116 0.894126 15 6 -2.195265 2.254892 0.491914 16 6 -3.104341 0.323393 2.261179 17 6 -2.141794 2.491581 1.859850 18 6 -2.597423 1.524429 2.744443 19 1 -3.552844 -0.845190 0.524762 20 1 -1.843189 3.020847 -0.191588 21 1 -3.463758 -0.429530 2.951604 22 1 -1.749163 3.428307 2.234673 23 1 -2.561027 1.706706 3.811512 24 1 3.173597 0.962591 -2.469569 25 1 3.799485 0.905178 -0.830241 26 6 3.229794 -1.936874 -2.620436 27 6 4.191608 -0.902034 -2.040201 28 1 1.865867 -0.676859 4.616790 29 1 3.898354 -0.901302 0.864853 30 1 -0.289165 0.029827 0.990379 31 1 3.719785 -2.893048 -2.810505 32 1 2.837162 -1.574602 -3.574841 33 1 4.697457 -1.332524 -1.172588 34 1 2.411711 -2.661273 -0.744921 35 1 1.209884 -2.570293 -2.035448 36 1 3.938609 -1.042311 3.314729 37 1 -0.248242 -0.145089 3.438288 38 1 4.964546 -0.615127 -2.754942 39 8 -4.050312 -0.084291 -2.224073 40 1 -3.999492 -0.709729 -2.950626 41 1 -2.605782 2.024141 -2.540470 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.60902 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. Point Number213 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:40:58 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.674407 -0.342988 -1.076304 2 6 0 1.797240 -0.436326 0.749365 3 6 0 2.983782 -0.733008 1.423118 4 6 0 0.640500 -0.217439 1.495229 5 6 0 3.011438 -0.815089 2.806102 6 6 0 0.664422 -0.310618 2.881940 7 6 0 1.848117 -0.607492 3.538530 8 8 0 -1.440672 -0.238676 -2.311446 9 14 0 -2.676199 0.722782 -1.844594 10 1 0 -0.539896 -0.068152 -1.988806 11 6 0 2.088065 -2.084299 -1.610670 12 6 0 3.339705 0.305144 -1.616146 13 6 0 -2.694633 1.053080 -0.014706 14 6 0 -3.150776 0.091426 0.892132 15 6 0 -2.191720 2.253282 0.490496 16 6 0 -3.101509 0.321691 2.259307 17 6 0 -2.136647 2.488960 1.858540 18 6 0 -2.592662 1.521769 2.742902 19 1 0 -3.553149 -0.845113 0.522493 20 1 0 -1.839332 3.019263 -0.192817 21 1 0 -3.461187 -0.431267 2.949556 22 1 0 -1.742484 3.424928 2.233647 23 1 0 -2.555074 1.703299 3.810060 24 1 0 3.167331 0.964300 -2.468444 25 1 0 3.794838 0.907270 -0.829717 26 6 0 3.228135 -1.935451 -2.619656 27 6 0 4.188802 -0.898834 -2.040669 28 1 0 1.868846 -0.674885 4.618876 29 1 0 3.896861 -0.903240 0.864722 30 1 0 -0.289800 0.031051 0.994470 31 1 0 3.719614 -2.890758 -2.810249 32 1 0 2.833677 -1.573965 -3.573601 33 1 0 4.696615 -1.328387 -1.173742 34 1 0 2.413812 -2.660922 -0.742957 35 1 0 1.210192 -2.572688 -2.032038 36 1 0 3.939832 -1.042757 3.314686 37 1 0 -0.246185 -0.142278 3.442456 38 1 0 4.960264 -0.610490 -2.756430 39 8 0 -4.051518 -0.083065 -2.225315 40 1 0 -4.001259 -0.708930 -2.951538 41 1 0 -2.606968 2.025089 -2.541781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832176 0.000000 3 C 2.848454 1.396369 0.000000 4 C 2.774438 1.393654 2.400413 0.000000 5 C 4.133233 2.418244 1.385694 2.774332 0.000000 6 C 4.085194 2.418048 2.772365 1.390044 2.401818 7 C 4.625671 2.794875 2.404258 2.405318 1.390275 8 O 3.352636 4.460011 5.810949 4.338490 6.807557 9 Si 4.544657 5.299416 6.695719 4.799888 7.506213 10 H 2.410670 3.618748 4.949704 3.681592 6.013404 11 C 1.867839 2.893123 3.439792 3.902206 4.687365 12 C 1.866741 2.919695 3.231342 4.152042 4.573725 13 C 4.707919 4.793648 6.123875 3.875208 6.633721 14 C 5.229325 4.978129 6.212442 3.851350 6.515975 15 C 4.913493 4.817967 6.047606 3.890427 6.469141 16 C 5.863230 5.181917 6.232365 3.857086 6.241745 17 C 5.581879 5.026235 6.065432 3.894758 6.190105 18 C 6.022585 5.203804 6.158131 3.877483 6.072136 19 H 5.489591 5.370777 6.599633 4.350503 6.950509 20 H 4.942837 5.104259 6.320855 4.413084 6.872099 21 H 6.526076 5.700169 6.630135 4.357136 6.485582 22 H 6.068616 5.444449 6.346887 4.414829 6.395719 23 H 6.778816 5.734849 6.504768 4.388550 6.191629 24 H 2.424022 3.767386 4.249566 4.846864 5.568786 25 H 2.473900 2.879088 2.902342 4.076787 4.098709 26 C 2.707757 3.955393 4.224879 5.155550 5.544458 27 C 2.749755 3.703751 3.671157 5.055425 4.988426 28 H 5.708155 3.877519 3.385163 3.387515 2.147399 29 H 3.003459 2.154001 1.083743 3.386997 2.135580 30 H 2.878562 2.152732 3.388785 1.085341 3.859551 31 H 3.698725 4.731871 4.808194 5.929984 6.029371 32 H 3.015909 4.588732 5.069215 5.687110 6.427138 33 H 3.180291 3.591725 3.167327 4.980932 4.352293 34 H 2.455740 2.748821 2.955267 3.758287 4.044760 35 H 2.469916 3.555963 4.297459 4.279411 5.453554 36 H 4.990253 3.396959 2.141963 3.857093 1.082777 37 H 4.914076 3.393345 3.854786 2.140923 3.386699 38 H 3.700167 4.725002 4.624945 6.073833 5.897588 39 O 5.845853 6.571262 7.951663 5.989619 8.702664 40 H 5.988622 6.884301 8.241905 6.446800 9.074118 41 H 5.107404 6.023890 7.388099 5.645567 8.260324 6 7 8 9 10 6 C 0.000000 7 C 1.385777 0.000000 8 O 5.604270 6.721188 0.000000 9 Si 5.879437 7.156611 1.633670 0.000000 10 H 5.023279 6.045240 0.971891 2.282578 0.000000 11 C 5.035498 5.362163 4.043438 5.534675 3.333769 12 C 5.269638 5.443200 4.861191 6.034709 3.915294 13 C 4.640418 6.001629 2.918229 1.859550 3.130035 14 C 4.321655 5.699196 3.646414 2.848421 3.891267 15 C 4.522182 5.813331 3.824239 2.833689 3.776838 16 C 3.869072 5.196016 4.895321 4.145330 4.975972 17 C 4.090351 5.318715 5.031219 4.138080 4.887791 18 C 3.739729 4.988717 5.474731 4.657304 5.397291 19 H 4.862157 6.190849 3.586298 2.971605 3.998747 20 H 5.177936 6.377584 3.906620 2.950007 3.800820 21 H 4.127927 5.344778 5.638946 4.993186 5.749192 22 H 4.490856 5.554776 5.845592 4.980509 5.610430 23 H 3.909274 4.980118 6.518128 5.740313 6.389508 24 H 6.042895 6.347803 4.765028 5.881698 3.878085 25 H 5.005912 5.016553 5.560510 6.552735 4.591825 26 C 6.283332 6.449122 4.977127 6.521356 4.252392 27 C 6.082708 6.057322 5.674513 7.056651 4.801386 28 H 2.144825 1.082644 7.692369 8.024173 7.059151 29 H 3.856038 3.381430 6.246514 7.293110 5.340862 30 H 2.142386 3.383883 3.510888 3.772755 2.995384 31 H 6.956460 7.001628 5.823306 7.409223 5.175452 32 H 6.926451 7.244847 4.652536 6.214760 4.019956 33 H 5.808872 5.553300 6.336255 7.682169 5.447346 34 H 4.660920 4.782020 4.815026 6.210577 4.122983 35 H 5.437095 5.941395 3.542987 5.098950 3.055713 36 H 3.384023 2.148217 7.826221 8.573632 7.010339 37 H 1.082461 2.147499 5.877369 5.882703 5.439702 38 H 7.094744 7.022249 6.427148 7.805422 5.579887 39 O 6.955280 8.264539 2.616897 1.638853 3.519609 40 H 7.480420 8.737646 2.680945 2.242968 3.649450 41 H 6.750871 7.984261 2.556938 1.478806 2.993363 11 12 13 14 15 11 C 0.000000 12 C 2.697419 0.000000 13 C 5.938387 6.287865 0.000000 14 C 6.200262 6.961571 1.398285 0.000000 15 C 6.445623 6.231359 1.395935 2.398900 0.000000 16 C 6.906315 7.517223 2.423142 1.387305 2.772626 17 C 7.127293 6.843459 2.425315 2.776791 1.389289 18 C 7.339381 7.461532 2.799012 2.404729 2.401916 19 H 6.157049 7.308098 2.151458 1.084271 3.384459 20 H 6.594019 6.017867 2.151543 3.386625 1.085275 21 H 7.370371 8.224358 3.402608 2.145357 3.855558 22 H 7.733269 7.098070 3.404018 3.859427 2.147823 23 H 8.080158 8.133079 3.882151 3.386340 3.384378 24 H 3.345826 1.091152 6.355418 7.209290 6.255895 25 H 3.531635 1.090034 6.542074 7.202216 6.276431 26 C 1.529696 2.457589 7.127149 7.558531 7.522855 27 C 2.450168 1.533215 7.436139 7.965635 7.553389 28 H 6.390754 6.480693 6.729137 6.298607 6.488905 29 H 3.285454 2.815195 6.931693 7.117534 6.868369 30 H 4.112870 4.479258 2.801107 2.863442 2.968097 31 H 2.179752 3.432783 8.031904 8.354837 8.502936 32 H 2.160897 2.760207 7.080205 7.650488 7.511279 33 H 2.750790 2.169182 7.851452 8.238037 7.940227 34 H 1.091573 3.227582 6.357702 6.419780 6.847023 35 H 1.089374 3.604124 5.697673 5.887811 6.420761 36 H 5.364046 5.146853 7.713204 7.578381 7.512380 37 H 5.895273 6.216771 4.401789 3.872391 4.270583 38 H 3.425552 2.182852 8.299515 8.921527 8.360298 39 O 6.486694 7.426437 2.831740 3.249655 4.036458 40 H 6.385095 7.530031 3.665642 4.017174 4.888428 41 H 6.308515 6.259227 2.708983 3.978257 3.069072 16 17 18 19 20 16 C 0.000000 17 C 2.405957 0.000000 18 C 1.390316 1.387625 0.000000 19 H 2.140545 3.861029 3.384506 0.000000 20 H 3.857836 2.139553 3.380598 4.287452 0.000000 21 H 1.082939 3.387100 2.147415 2.463810 4.940757 22 H 3.387874 1.082638 2.145730 4.943663 2.462046 23 H 2.147619 2.144941 1.083140 4.277692 4.274000 24 H 7.878003 7.012815 7.787582 7.575258 5.870947 25 H 7.579220 6.701566 7.344479 7.674127 6.050622 26 C 8.304418 8.271067 8.636613 7.552996 7.491192 27 C 8.551497 8.166535 8.644659 8.155396 7.423236 28 H 5.591526 5.802874 5.315038 6.797599 7.109832 29 H 7.240338 6.992705 7.177892 7.458092 7.029105 30 H 3.096771 3.193553 3.253065 3.411725 3.569329 31 H 9.085590 9.221429 9.494878 8.257415 8.525325 32 H 8.534797 8.409497 8.884083 7.622385 7.373225 33 H 8.678671 8.394067 8.751974 8.436194 7.910934 34 H 6.951858 7.348181 7.396682 6.364208 7.117330 35 H 6.736753 7.208205 7.350261 5.674465 6.629649 36 H 7.249554 7.177534 7.041109 7.998761 7.886781 37 H 3.125377 3.606390 2.960470 4.467233 5.074315 38 H 9.540375 9.015026 9.583103 9.126038 8.122913 39 O 4.601975 5.192293 5.420971 2.894743 4.318478 40 H 5.387451 6.069607 6.275891 3.505458 5.117020 41 H 5.118259 4.449629 5.308616 4.303846 2.663696 21 22 23 24 25 21 H 0.000000 22 H 4.282138 0.000000 23 H 2.473435 2.471717 0.000000 24 H 8.674076 7.229843 8.527113 0.000000 25 H 8.290024 6.810634 7.904592 1.755690 0.000000 26 C 8.833217 8.774695 9.382284 2.904328 3.406772 27 C 9.145671 8.493812 9.299569 2.167410 2.209893 28 H 5.590639 5.961501 5.087339 7.389391 5.991646 29 H 7.662256 7.239420 7.556224 3.889720 2.481829 30 H 3.754171 3.894130 3.981887 4.981414 4.558474 31 H 9.528292 9.755167 10.213009 3.909389 4.284061 32 H 9.136884 8.924926 9.710692 2.788456 3.822206 33 H 9.184561 8.698638 9.306793 3.044894 2.435101 34 H 7.288459 7.948115 8.029086 4.085013 3.827108 35 H 7.157077 7.930055 8.160356 4.065850 4.498453 36 H 7.435209 7.308733 7.068948 6.170060 4.582543 37 H 3.265380 4.052788 2.978634 6.914864 5.973515 38 H 10.174047 9.279671 10.244643 2.403644 2.715517 39 O 5.220059 6.125356 6.469635 7.298484 8.030801 40 H 5.932257 7.005497 7.323216 7.377111 8.239743 41 H 6.076031 5.050900 6.360198 5.871386 6.720402 26 27 28 29 30 26 C 0.000000 27 C 1.527311 0.000000 28 H 7.472150 7.055628 0.000000 29 H 3.695070 2.920025 4.273015 0.000000 30 H 5.413400 5.489502 4.277197 4.291604 0.000000 31 H 1.091095 2.186355 7.970403 4.181752 6.252060 32 H 1.093746 2.154541 8.297946 4.612910 5.761897 33 H 2.148401 1.092681 6.479025 2.230626 5.604779 34 H 2.170582 2.817729 5.743743 2.805978 4.192242 35 H 2.196238 3.416721 6.947672 4.289110 4.264878 36 H 6.043164 5.363071 2.474919 2.454310 4.942293 37 H 7.213568 7.092682 2.478102 4.938482 2.454502 38 H 2.185063 1.091151 7.997259 3.785402 6.484134 39 O 7.521981 8.282660 9.068843 8.567248 4.952833 40 H 7.340208 8.242746 9.579690 8.773933 5.467493 41 H 7.052685 7.415047 8.865538 7.904375 4.674454 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464485 3.047978 0.000000 34 H 2.455939 3.061095 2.678136 0.000000 35 H 2.646503 2.451442 3.800014 1.765847 0.000000 36 H 6.401440 6.996732 4.560734 4.627274 6.195086 37 H 7.897975 7.794891 6.866397 5.562089 6.164253 38 H 2.596484 2.473545 1.757780 3.839630 4.293950 39 O 8.283464 7.172627 8.898678 7.116405 5.824189 40 H 8.024477 6.917486 8.899287 7.059833 5.610553 41 H 8.016437 6.604427 8.152279 7.099485 5.997508 36 37 38 39 40 36 H 0.000000 37 H 4.283682 0.000000 38 H 6.171433 8.108792 0.000000 39 O 9.771095 6.826982 9.042813 0.000000 40 H 10.121163 7.436722 8.964187 0.960017 0.000000 41 H 9.304325 6.788362 8.015943 2.575109 3.096257 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3508015 0.2023551 0.1423542 Leave Link 202 at Sat Mar 3 10:40:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.4343269492 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027762681 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.4315506811 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3466 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 393.107 Ang**2 GePol: Cavity volume = 495.215 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146816008 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.4168690803 Hartrees. Leave Link 301 at Sat Mar 3 10:40:59 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41027 LenP2D= 88458. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 10:41:02 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:41:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000022 0.000048 0.000016 Rot= 1.000000 -0.000002 -0.000007 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18695059492 Leave Link 401 at Sat Mar 3 10:41:09 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2713. Iteration 1 A*A^-1 deviation from orthogonality is 7.48D-15 for 1368 390. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-13 for 2388 2365. E= -1403.72528412291 DIIS: error= 9.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72528412291 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.08D-03 OVMax= 6.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1403.72530020696 Delta-E= -0.000016084048 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72530020696 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-01 0.110D+01 Coeff: -0.985D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.12D-04 DE=-1.61D-05 OVMax= 1.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.08D+00 E= -1403.72530099031 Delta-E= -0.000000783356 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72530099031 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.351D+00 0.694D+00 Coeff: -0.448D-01 0.351D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=4.03D-05 DE=-7.83D-07 OVMax= 8.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.09D+00 8.78D-01 E= -1403.72530106192 Delta-E= -0.000000071606 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72530106192 IErMin= 4 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.102D+00 0.331D+00 0.769D+00 Coeff: 0.268D-02-0.102D+00 0.331D+00 0.769D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.61D-05 DE=-7.16D-08 OVMax= 2.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.72D-01 E= -1403.72530108574 Delta-E= -0.000000023816 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72530108574 IErMin= 5 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.522D-01 0.921D-01 0.272D+00 0.685D+00 Coeff: 0.278D-02-0.522D-01 0.921D-01 0.272D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=2.73D-06 DE=-2.38D-08 OVMax= 7.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.09D+00 1.05D+00 9.11D-01 9.17D-01 E= -1403.72530108648 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72530108648 IErMin= 6 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-03-0.974D-02-0.268D-02 0.166D-01 0.308D+00 0.686D+00 Coeff: 0.909D-03-0.974D-02-0.268D-02 0.166D-01 0.308D+00 0.686D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.12D-06 DE=-7.41D-10 OVMax= 3.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.16D-01 9.90D-01 CP: 9.49D-01 E= -1403.72530108655 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72530108655 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-04 0.410D-02-0.137D-01-0.332D-01 0.101D-01 0.244D+00 Coeff-Com: 0.789D+00 Coeff: -0.748D-04 0.410D-02-0.137D-01-0.332D-01 0.101D-01 0.244D+00 Coeff: 0.789D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=4.87D-07 DE=-6.87D-11 OVMax= 1.58D-06 Error on total polarization charges = 0.00943 SCF Done: E(RM062X) = -1403.72530109 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.398790499668D+03 PE=-6.859762924025D+03 EE= 2.277830254191D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 10:53:01 2018, MaxMem= 3087007744 cpu: 8472.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:53:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.57833242D+02 Leave Link 801 at Sat Mar 3 10:53:01 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:53:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:53:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:53:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:53:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41027 LenP2D= 88458. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 10:53:22 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:53:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:57:14 2018, MaxMem= 3087007744 cpu: 2785.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54035965D+00-3.59270370D-01 4.61967097D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247524 -0.000105113 0.000182068 2 6 -0.000042710 -0.000012447 0.000069768 3 6 -0.000023366 -0.000029213 0.000029613 4 6 -0.000007201 0.000030889 0.000108311 5 6 0.000026967 -0.000000702 0.000028692 6 6 0.000044312 0.000060583 0.000107612 7 6 0.000062156 0.000044366 0.000068504 8 8 -0.000038521 0.000036762 -0.000165050 9 14 -0.000045027 0.000042416 -0.000157563 10 1 -0.000014734 -0.000006588 -0.000007100 11 6 -0.000003464 -0.000019348 0.000074564 12 6 -0.000148424 0.000055118 0.000022788 13 6 0.000053441 -0.000020447 -0.000059073 14 6 0.000041103 -0.000023730 -0.000065969 15 6 0.000117865 -0.000054788 -0.000047132 16 6 0.000094818 -0.000055868 -0.000063320 17 6 0.000171404 -0.000087702 -0.000045302 18 6 0.000157100 -0.000089811 -0.000051672 19 1 -0.000000351 0.000001411 -0.000005624 20 1 0.000010752 -0.000004552 -0.000003467 21 1 0.000007203 -0.000004780 -0.000005724 22 1 0.000018144 -0.000010708 -0.000003596 23 1 0.000016277 -0.000009859 -0.000004961 24 1 -0.000017334 0.000002995 0.000005036 25 1 -0.000013288 0.000005841 0.000001540 26 6 -0.000056317 0.000047735 0.000025024 27 6 -0.000094305 0.000107326 -0.000015478 28 1 0.000008667 0.000005594 0.000004459 29 1 -0.000005772 -0.000004917 0.000000561 30 1 -0.000000700 0.000002747 0.000011908 31 1 -0.000001616 0.000008444 0.000000464 32 1 -0.000008832 0.000000458 0.000005975 33 1 -0.000003972 0.000013466 -0.000005790 34 1 0.000004744 0.000003466 0.000002388 35 1 0.000004443 -0.000005297 0.000010550 36 1 0.000002664 -0.000001045 -0.000000495 37 1 0.000007906 0.000007182 0.000010525 38 1 -0.000015029 0.000011893 -0.000002252 39 8 -0.000053271 0.000053328 -0.000055298 40 1 -0.000004883 0.000002584 -0.000001974 41 1 -0.000003324 0.000002311 -0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247524 RMS 0.000057672 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:57:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 300 Point Number: 213 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.674407 -0.342988 -1.076304 2 6 1.797240 -0.436326 0.749365 3 6 2.983782 -0.733008 1.423118 4 6 0.640500 -0.217439 1.495229 5 6 3.011438 -0.815089 2.806102 6 6 0.664422 -0.310618 2.881940 7 6 1.848117 -0.607492 3.538530 8 8 -1.440672 -0.238676 -2.311446 9 14 -2.676199 0.722782 -1.844594 10 1 -0.539896 -0.068152 -1.988806 11 6 2.088065 -2.084299 -1.610670 12 6 3.339705 0.305144 -1.616146 13 6 -2.694633 1.053080 -0.014706 14 6 -3.150776 0.091426 0.892132 15 6 -2.191720 2.253282 0.490496 16 6 -3.101509 0.321691 2.259307 17 6 -2.136647 2.488960 1.858540 18 6 -2.592662 1.521769 2.742902 19 1 -3.553149 -0.845113 0.522493 20 1 -1.839332 3.019263 -0.192817 21 1 -3.461187 -0.431267 2.949556 22 1 -1.742484 3.424928 2.233647 23 1 -2.555074 1.703299 3.810060 24 1 3.167331 0.964300 -2.468444 25 1 3.794838 0.907270 -0.829717 26 6 3.228135 -1.935451 -2.619656 27 6 4.188802 -0.898834 -2.040669 28 1 1.868846 -0.674885 4.618876 29 1 3.896861 -0.903240 0.864722 30 1 -0.289800 0.031051 0.994470 31 1 3.719614 -2.890758 -2.810249 32 1 2.833677 -1.573965 -3.573601 33 1 4.696615 -1.328387 -1.173742 34 1 2.413812 -2.660922 -0.742957 35 1 1.210192 -2.572688 -2.032038 36 1 3.939832 -1.042757 3.314686 37 1 -0.246185 -0.142278 3.442456 38 1 4.960264 -0.610490 -2.756430 39 8 -4.051518 -0.083065 -2.225315 40 1 -4.001259 -0.708930 -2.951538 41 1 -2.606968 2.025089 -2.541781 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.72547 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. Point Number214 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:57:15 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.671516 -0.344203 -1.074188 2 6 0 1.795994 -0.436714 0.751408 3 6 0 2.983102 -0.733875 1.423976 4 6 0 0.640274 -0.216535 1.498449 5 6 0 3.012305 -0.815122 2.806968 6 6 0 0.665754 -0.308832 2.885194 7 6 0 1.849976 -0.606171 3.540604 8 8 0 -1.441747 -0.237897 -2.315251 9 14 0 -2.676774 0.723330 -1.846615 10 1 0 -0.541460 -0.069664 -1.990006 11 6 0 2.087935 -2.084843 -1.608456 12 6 0 3.335276 0.306815 -1.615429 13 6 0 -2.693056 1.052427 -0.016475 14 6 0 -3.149542 0.090729 0.890133 15 6 0 -2.188192 2.251674 0.489069 16 6 0 -3.098712 0.319999 2.257426 17 6 0 -2.131563 2.486357 1.857218 18 6 0 -2.587979 1.519135 2.741349 19 1 0 -3.553417 -0.845053 0.520222 20 1 0 -1.835489 3.017680 -0.194055 21 1 0 -3.458661 -0.432991 2.947497 22 1 0 -1.735894 3.421577 2.232605 23 1 0 -2.549242 1.699935 3.808592 24 1 0 3.161027 0.966024 -2.467299 25 1 0 3.790176 0.909356 -0.829184 26 6 0 3.226455 -1.934011 -2.618889 27 6 0 4.185972 -0.895616 -2.041162 28 1 0 1.871890 -0.672921 4.620968 29 1 0 3.895382 -0.905163 0.864579 30 1 0 -0.290423 0.032234 0.998596 31 1 0 3.719425 -2.888440 -2.810032 32 1 0 2.830143 -1.573308 -3.572358 33 1 0 4.695770 -1.324230 -1.174938 34 1 0 2.415956 -2.660560 -0.740990 35 1 0 1.210516 -2.575103 -2.028594 36 1 0 3.941105 -1.043190 3.314629 37 1 0 -0.244080 -0.139509 3.446657 38 1 0 4.955933 -0.605821 -2.757956 39 8 0 -4.052703 -0.081881 -2.226537 40 1 0 -4.002997 -0.708178 -2.952423 41 1 0 -2.608208 2.026040 -2.543091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832172 0.000000 3 C 2.848320 1.396380 0.000000 4 C 2.774567 1.393641 2.400422 0.000000 5 C 4.133141 2.418250 1.385685 2.774357 0.000000 6 C 4.085281 2.418024 2.772349 1.390047 2.401821 7 C 4.625666 2.794861 2.404246 2.405326 1.390285 8 O 3.353199 4.463955 5.814388 4.345064 6.812408 9 Si 4.543555 5.301045 6.697343 4.803708 7.509214 10 H 2.410675 3.621293 4.951665 3.686107 6.016304 11 C 1.867799 2.893185 3.438326 3.903736 4.686430 12 C 1.866779 2.919613 3.231879 4.151285 4.573910 13 C 4.703065 4.791529 6.122462 3.875093 6.634057 14 C 5.224014 4.975516 6.210820 3.850606 6.516378 15 C 4.907107 4.813522 6.043992 3.887304 6.467076 16 C 5.856269 5.176760 6.228463 3.852782 6.239793 17 C 5.573923 5.019249 6.059487 3.888112 6.185560 18 C 6.014454 5.196579 6.152111 3.870268 6.067639 19 H 5.485702 5.369952 6.599638 4.351898 6.952612 20 H 4.937203 5.100432 6.317516 4.410683 6.870052 21 H 6.519245 5.695104 6.626308 4.352914 6.483761 22 H 6.060233 5.436413 6.339604 4.406928 6.389436 23 H 6.770144 5.726493 6.497434 4.379798 6.185431 24 H 2.424066 3.767103 4.250098 4.845596 5.568886 25 H 2.473895 2.878704 2.903155 4.075216 4.098843 26 C 2.707660 3.955631 4.224252 5.156600 5.544159 27 C 2.749833 3.704191 3.671544 5.055884 4.988822 28 H 5.708153 3.877506 3.385154 3.387520 2.147408 29 H 3.003178 2.153993 1.083753 3.386994 2.135606 30 H 2.878775 2.152707 3.388780 1.085327 3.859563 31 H 3.698679 4.732272 4.807406 5.931547 6.029043 32 H 3.015621 4.588710 5.068668 5.687657 6.426806 33 H 3.180679 3.592658 3.167981 4.982071 4.353025 34 H 2.455752 2.749017 2.953108 3.760504 4.043425 35 H 2.469884 3.555827 4.295629 4.281127 5.452214 36 H 4.990123 3.396972 2.141965 3.857117 1.082776 37 H 4.914209 3.393317 3.854764 2.140918 3.386693 38 H 3.700124 4.725405 4.625691 6.073997 5.898295 39 O 5.844947 6.572770 7.953231 5.993136 8.705639 40 H 5.988350 6.886243 8.243731 6.450731 9.077250 41 H 5.108010 6.026265 7.390365 5.649409 8.263504 6 7 8 9 10 6 C 0.000000 7 C 1.385768 0.000000 8 O 5.611705 6.727712 0.000000 9 Si 5.884545 7.161087 1.633667 0.000000 10 H 5.028135 6.049335 0.971908 2.282316 0.000000 11 C 5.036835 5.362455 4.045915 5.535793 3.334703 12 C 5.268869 5.442825 4.858644 6.030894 3.912943 13 C 4.642663 6.003573 2.918061 1.859566 3.127823 14 C 4.323934 5.701390 3.646786 2.848417 3.888832 15 C 4.521352 5.812568 3.823527 2.833720 3.774407 16 C 3.867910 5.195560 4.895524 4.145342 4.973133 17 C 4.085927 5.315088 5.030596 4.138103 4.884956 18 C 3.734828 4.985095 5.474506 4.657317 5.394279 19 H 4.866419 6.194871 3.587157 2.971573 3.996794 20 H 5.177227 6.376726 3.905545 2.950044 3.798900 21 H 4.126754 5.344472 5.639373 4.993189 5.746391 22 H 4.484388 5.549060 5.844764 4.980545 5.607662 23 H 3.901796 4.974239 6.517914 5.740331 6.386424 24 H 6.041592 6.347090 4.760050 5.875719 3.874128 25 H 5.004258 5.015601 5.558561 6.549138 4.590104 26 C 6.284371 6.449590 4.976054 6.519661 4.250702 27 C 6.083192 6.057786 5.672648 7.053801 4.799315 28 H 2.144816 1.082645 7.699388 8.029290 7.063509 29 H 3.856033 3.381449 6.248321 7.293545 5.341561 30 H 2.142394 3.383884 3.518538 3.777236 3.000858 31 H 6.958080 7.002441 5.823047 7.408401 5.174271 32 H 6.927009 7.245020 4.648945 6.211189 4.016527 33 H 5.810054 5.554322 6.336367 7.681019 5.446728 34 H 4.662943 4.782562 4.819696 6.213615 4.125420 35 H 5.438572 5.941513 3.546717 5.101352 3.057472 36 H 3.384024 2.148226 7.830654 8.576442 7.012866 37 H 1.082455 2.147479 5.885888 5.889077 5.445238 38 H 7.094997 7.022737 6.423525 7.800988 5.576607 39 O 6.960254 8.269003 2.617117 1.638867 3.519222 40 H 7.485619 8.742259 2.680886 2.242965 3.649135 41 H 6.755497 7.988447 2.556942 1.478795 2.994883 11 12 13 14 15 11 C 0.000000 12 C 2.697394 0.000000 13 C 5.935886 6.281193 0.000000 14 C 6.197356 6.955386 1.398277 0.000000 15 C 6.441293 6.222547 1.395942 2.398902 0.000000 16 C 6.901421 7.509686 2.423145 1.387313 2.772635 17 C 7.121160 6.833448 2.425315 2.776791 1.389286 18 C 7.333051 7.452261 2.799009 2.404724 2.401918 19 H 6.155746 7.303554 2.151441 1.084268 3.384454 20 H 6.590108 6.008819 2.151551 3.386626 1.085275 21 H 7.365463 8.217371 3.402609 2.145364 3.855566 22 H 7.726324 7.087022 3.404025 3.859427 2.147828 23 H 8.072941 8.123321 3.882150 3.386342 3.384378 24 H 3.346181 1.091147 6.346991 7.201512 6.245571 25 H 3.531305 1.090032 6.535538 7.196241 6.267415 26 C 1.529690 2.457656 7.122638 7.554213 7.516500 27 C 2.450154 1.533223 7.430696 7.960850 7.545692 28 H 6.391082 6.480280 6.732120 6.302148 6.489231 29 H 3.282440 2.816566 6.929353 7.115013 6.864147 30 H 4.115255 4.478193 2.800680 2.861774 2.964298 31 H 2.179750 3.432827 8.028344 8.351609 8.497340 32 H 2.160891 2.760361 7.074215 7.644572 7.503957 33 H 2.750868 2.169166 7.847629 8.235019 7.933785 34 H 1.091579 3.227244 6.357137 6.419106 6.844068 35 H 1.089374 3.604270 5.696092 5.885213 6.417758 36 H 5.362466 5.147330 7.713621 7.578999 7.510540 37 H 5.897185 6.215763 4.405846 3.876924 4.271377 38 H 3.425532 2.182843 8.292921 8.915855 8.351466 39 O 6.488553 7.423394 2.831902 3.249480 4.036879 40 H 6.387558 7.527816 3.665442 4.016450 4.888569 41 H 6.310837 6.256301 2.709042 3.978127 3.069416 16 17 18 19 20 16 C 0.000000 17 C 2.405962 0.000000 18 C 1.390308 1.387632 0.000000 19 H 2.140556 3.861026 3.384503 0.000000 20 H 3.857846 2.139552 3.380603 4.287444 0.000000 21 H 1.082938 3.387107 2.147412 2.463826 4.940766 22 H 3.387872 1.082638 2.145729 4.943660 2.462058 23 H 2.147617 2.144943 1.083143 4.277699 4.274001 24 H 7.869225 7.001740 7.777340 7.568953 5.860214 25 H 7.571742 6.691089 7.334944 7.669890 6.041236 26 C 8.298599 8.263385 8.629253 7.550266 7.484807 27 C 8.545302 8.157594 8.636541 8.152385 7.415098 28 H 5.592773 5.800602 5.313051 6.802919 7.109828 29 H 7.235910 6.986544 7.171713 7.456997 7.025119 30 H 3.090946 3.185867 3.244507 3.412566 3.566867 31 H 9.080760 9.214430 9.488303 8.255922 8.519546 32 H 8.527738 8.401172 8.875931 7.617704 7.366019 33 H 8.674016 8.386120 8.745000 8.435180 7.903902 34 H 6.948798 7.343116 7.391610 6.365543 7.114515 35 H 6.732089 7.203291 7.344638 5.673147 6.627435 36 H 7.248102 7.173496 7.037265 8.000989 7.884832 37 H 3.126395 3.603343 2.956759 4.473649 5.074959 38 H 9.533546 9.005220 9.574362 9.122101 8.113370 39 O 4.601904 5.192656 5.421121 2.894201 4.319061 40 H 5.386780 6.069593 6.275527 3.504300 5.117490 41 H 5.118216 4.449921 5.308735 4.303543 2.664285 21 22 23 24 25 21 H 0.000000 22 H 4.282136 0.000000 23 H 2.473439 2.471704 0.000000 24 H 8.665883 7.217941 8.516608 0.000000 25 H 8.283167 6.798769 7.894441 1.755693 0.000000 26 C 8.827711 8.766084 9.374260 2.904731 3.406694 27 C 9.140085 8.483615 9.290835 2.167442 2.209857 28 H 5.592212 5.956954 5.082992 7.388609 5.990625 29 H 7.657901 7.232112 7.548969 3.891276 2.484428 30 H 3.748650 3.885847 3.972351 4.979649 4.556469 31 H 9.523827 9.747051 10.205663 3.909752 4.283926 32 H 9.130054 8.916006 9.702079 2.789058 3.822341 33 H 9.180605 8.689093 9.298997 3.044814 2.434863 34 H 7.285473 7.941820 8.022830 4.085019 3.826298 35 H 7.152016 7.924602 8.153801 4.066514 4.498298 36 H 7.433953 7.302961 7.063522 6.170587 4.583274 37 H 3.266316 4.047316 2.971250 6.913164 5.971445 38 H 10.167962 9.268559 10.235415 2.403511 2.715679 39 O 5.219846 6.125827 6.469779 7.293420 8.027820 40 H 5.931365 7.005651 7.322823 7.373028 8.237603 41 H 6.075908 5.051309 6.360323 5.866299 6.717423 26 27 28 29 30 26 C 0.000000 27 C 1.527320 0.000000 28 H 7.472665 7.056100 0.000000 29 H 3.693310 2.920250 4.273045 0.000000 30 H 5.414863 5.489913 4.277197 4.291577 0.000000 31 H 1.091095 2.186361 7.971303 4.179368 6.254188 32 H 1.093743 2.154553 8.298165 4.611676 5.762753 33 H 2.148421 1.092679 6.480048 2.230665 5.605922 34 H 2.170549 2.817522 5.744328 2.801423 4.195448 35 H 2.196237 3.416749 6.947833 4.285750 4.267892 36 H 6.042426 5.363416 2.474929 2.454361 4.942304 37 H 7.214963 7.093180 2.478076 4.938471 2.454515 38 H 2.185068 1.091153 7.997771 3.786441 6.484061 39 O 7.521334 8.280839 9.074054 8.567663 4.956739 40 H 7.340223 8.241646 9.584977 8.774548 5.471925 41 H 7.052024 7.412752 8.870142 7.905748 4.678776 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464454 3.047987 0.000000 34 H 2.455992 3.061096 2.677991 0.000000 35 H 2.646403 2.451529 3.800054 1.765875 0.000000 36 H 6.400434 6.996131 4.561218 4.624933 6.192972 37 H 7.900136 7.795717 6.867665 5.564879 6.166550 38 H 2.596539 2.473513 1.757766 3.839477 4.293971 39 O 8.283913 7.170018 8.898599 7.120392 5.827247 40 H 8.025559 6.915531 8.899860 7.064360 5.614230 41 H 8.016377 6.602300 8.151334 7.103098 6.001489 36 37 38 39 40 36 H 0.000000 37 H 4.283671 0.000000 38 H 6.172313 8.108934 0.000000 39 O 9.773924 6.833305 9.039494 0.000000 40 H 10.124076 7.443189 8.961625 0.960016 0.000000 41 H 9.307339 6.793805 8.011810 2.574898 3.096601 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3505834 0.2025906 0.1424272 Leave Link 202 at Sat Mar 3 10:57:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.6297076579 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027768248 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.6269308331 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 393.075 Ang**2 GePol: Cavity volume = 495.217 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146792585 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.6122515746 Hartrees. Leave Link 301 at Sat Mar 3 10:57:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41032 LenP2D= 88475. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 10:57:18 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:57:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000021 0.000048 0.000015 Rot= 1.000000 -0.000002 -0.000007 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18693230023 Leave Link 401 at Sat Mar 3 10:57:26 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 3418 2872. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 9.92D-14 for 2386 2367. E= -1403.72530415508 DIIS: error= 9.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72530415508 IErMin= 1 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.09D-03 OVMax= 6.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1403.72532022145 Delta-E= -0.000016066364 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72532022145 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.12D-04 DE=-1.61D-05 OVMax= 1.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.08D+00 E= -1403.72532099964 Delta-E= -0.000000778194 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72532099964 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-01 0.349D+00 0.696D+00 Coeff: -0.445D-01 0.349D+00 0.696D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=3.97D-05 DE=-7.78D-07 OVMax= 8.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.09D+00 8.81D-01 E= -1403.72532106999 Delta-E= -0.000000070348 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72532106999 IErMin= 4 ErrMin= 5.38D-06 ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 8.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.102D+00 0.333D+00 0.766D+00 Coeff: 0.268D-02-0.102D+00 0.333D+00 0.766D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.62D-05 DE=-7.03D-08 OVMax= 2.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.70D-01 E= -1403.72532109356 Delta-E= -0.000000023570 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72532109356 IErMin= 5 ErrMin= 7.00D-07 ErrMax= 7.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-10 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.520D-01 0.932D-01 0.272D+00 0.684D+00 Coeff: 0.276D-02-0.520D-01 0.932D-01 0.272D+00 0.684D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=2.65D-06 DE=-2.36D-08 OVMax= 7.10D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.09D-01 9.19D-01 E= -1403.72532109413 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72532109413 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 7.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-03-0.957D-02-0.283D-02 0.160D-01 0.308D+00 0.687D+00 Coeff: 0.897D-03-0.957D-02-0.283D-02 0.160D-01 0.308D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.12D-06 DE=-5.74D-10 OVMax= 4.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.14D-01 9.93D-01 CP: 9.49D-01 E= -1403.72532109442 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72532109442 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-04 0.410D-02-0.138D-01-0.332D-01 0.101D-01 0.243D+00 Coeff-Com: 0.789D+00 Coeff: -0.756D-04 0.410D-02-0.138D-01-0.332D-01 0.101D-01 0.243D+00 Coeff: 0.789D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=4.88D-07 DE=-2.86D-10 OVMax= 1.58D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1403.72532109 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398790582039D+03 PE=-6.860152861422D+03 EE= 2.278024706714D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 11:09:15 2018, MaxMem= 3087007744 cpu: 8442.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58211563D+02 Leave Link 801 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:09:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41032 LenP2D= 88475. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 11:09:36 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:09:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:13:28 2018, MaxMem= 3087007744 cpu: 2781.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54095464D+00-3.60053483D-01 4.64194595D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247463 -0.000106017 0.000183073 2 6 -0.000042173 -0.000012784 0.000070111 3 6 -0.000022566 -0.000028938 0.000029498 4 6 -0.000006484 0.000029995 0.000108866 5 6 0.000028403 -0.000000544 0.000028418 6 6 0.000045798 0.000059317 0.000108035 7 6 0.000063729 0.000043903 0.000068596 8 8 -0.000036743 0.000038864 -0.000165970 9 14 -0.000044688 0.000042220 -0.000157518 10 1 -0.000015178 -0.000006589 -0.000007297 11 6 -0.000002946 -0.000019453 0.000074853 12 6 -0.000148936 0.000055202 0.000022876 13 6 0.000053730 -0.000020770 -0.000059177 14 6 0.000041392 -0.000023915 -0.000066082 15 6 0.000116934 -0.000054531 -0.000047387 16 6 0.000093364 -0.000055396 -0.000063353 17 6 0.000168951 -0.000086890 -0.000045530 18 6 0.000154028 -0.000088461 -0.000051831 19 1 -0.000000261 0.000001322 -0.000005650 20 1 0.000010672 -0.000004536 -0.000003476 21 1 0.000007067 -0.000004719 -0.000005728 22 1 0.000017838 -0.000010541 -0.000003595 23 1 0.000015822 -0.000009669 -0.000004931 24 1 -0.000017406 0.000002966 0.000005146 25 1 -0.000013299 0.000005817 0.000001566 26 6 -0.000056911 0.000048200 0.000024500 27 6 -0.000094873 0.000107778 -0.000016254 28 1 0.000008825 0.000005552 0.000004413 29 1 -0.000005709 -0.000004845 0.000000532 30 1 -0.000000816 0.000002596 0.000011900 31 1 -0.000001688 0.000008553 0.000000343 32 1 -0.000008907 0.000000465 0.000006058 33 1 -0.000004031 0.000013567 -0.000006005 34 1 0.000004815 0.000003586 0.000002273 35 1 0.000004526 -0.000005270 0.000010618 36 1 0.000002779 -0.000000992 -0.000000564 37 1 0.000008069 0.000007010 0.000010652 38 1 -0.000015221 0.000011900 -0.000002284 39 8 -0.000052201 0.000051296 -0.000054339 40 1 -0.000004779 0.000002455 -0.000001872 41 1 -0.000003462 0.000002293 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247463 RMS 0.000057575 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:13:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 300 Point Number: 214 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.671516 -0.344203 -1.074188 2 6 1.795994 -0.436714 0.751408 3 6 2.983102 -0.733875 1.423976 4 6 0.640274 -0.216535 1.498449 5 6 3.012305 -0.815122 2.806968 6 6 0.665754 -0.308832 2.885194 7 6 1.849976 -0.606171 3.540604 8 8 -1.441747 -0.237897 -2.315251 9 14 -2.676774 0.723330 -1.846615 10 1 -0.541460 -0.069664 -1.990006 11 6 2.087935 -2.084843 -1.608456 12 6 3.335276 0.306815 -1.615429 13 6 -2.693056 1.052427 -0.016475 14 6 -3.149542 0.090729 0.890133 15 6 -2.188192 2.251674 0.489069 16 6 -3.098712 0.319999 2.257426 17 6 -2.131563 2.486357 1.857218 18 6 -2.587979 1.519135 2.741349 19 1 -3.553417 -0.845053 0.520222 20 1 -1.835489 3.017680 -0.194055 21 1 -3.458661 -0.432991 2.947497 22 1 -1.735894 3.421577 2.232605 23 1 -2.549242 1.699935 3.808592 24 1 3.161027 0.966024 -2.467299 25 1 3.790176 0.909356 -0.829184 26 6 3.226455 -1.934011 -2.618889 27 6 4.185972 -0.895616 -2.041162 28 1 1.871890 -0.672921 4.620968 29 1 3.895382 -0.905163 0.864579 30 1 -0.290423 0.032234 0.998596 31 1 3.719425 -2.888440 -2.810032 32 1 2.830143 -1.573308 -3.572358 33 1 4.695770 -1.324230 -1.174938 34 1 2.415956 -2.660560 -0.740990 35 1 1.210516 -2.575103 -2.028594 36 1 3.941105 -1.043190 3.314629 37 1 -0.244080 -0.139509 3.446657 38 1 4.955933 -0.605821 -2.757956 39 8 -4.052703 -0.081881 -2.226537 40 1 -4.002997 -0.708178 -2.952423 41 1 -2.608208 2.026040 -2.543091 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.84192 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. Point Number215 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:13:29 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.668617 -0.345432 -1.072055 2 6 0 1.794759 -0.437113 0.753465 3 6 0 2.982446 -0.734733 1.424831 4 6 0 0.640068 -0.215663 1.501695 5 6 0 3.013218 -0.815147 2.807829 6 6 0 0.667131 -0.307081 2.888472 7 6 0 1.851890 -0.604863 3.542687 8 8 0 -1.442797 -0.237072 -2.319090 9 14 0 -2.677345 0.723877 -1.848641 10 1 0 -0.543012 -0.071146 -1.991230 11 6 0 2.087818 -2.085390 -1.606230 12 6 0 3.330820 0.308493 -1.614707 13 6 0 -2.691465 1.051766 -0.018249 14 6 0 -3.148297 0.090027 0.888129 15 6 0 -2.184684 2.250070 0.487632 16 6 0 -3.095952 0.318321 2.255537 17 6 0 -2.126542 2.483775 1.855882 18 6 0 -2.583379 1.516532 2.739784 19 1 0 -3.553649 -0.845008 0.517950 20 1 0 -1.831662 3.016099 -0.195302 21 1 0 -3.456180 -0.434697 2.945431 22 1 0 -1.729398 3.418257 2.231546 23 1 0 -2.543541 1.696622 3.807109 24 1 0 3.154676 0.967762 -2.466135 25 1 0 3.785491 0.911444 -0.828646 26 6 0 3.224754 -1.932553 -2.618135 27 6 0 4.183115 -0.892373 -2.041680 28 1 0 1.875005 -0.670973 4.623066 29 1 0 3.893922 -0.907059 0.864420 30 1 0 -0.291036 0.033359 1.002759 31 1 0 3.719221 -2.886092 -2.809853 32 1 0 2.826561 -1.572633 -3.571112 33 1 0 4.694921 -1.320045 -1.176177 34 1 0 2.418146 -2.660186 -0.739019 35 1 0 1.210859 -2.577539 -2.025115 36 1 0 3.942434 -1.043603 3.314552 37 1 0 -0.241922 -0.136800 3.450896 38 1 0 4.951552 -0.601115 -2.759521 39 8 0 -4.053866 -0.080738 -2.227741 40 1 0 -4.004701 -0.707477 -2.953282 41 1 0 -2.609500 2.026994 -2.544401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832168 0.000000 3 C 2.848182 1.396392 0.000000 4 C 2.774697 1.393629 2.400433 0.000000 5 C 4.133048 2.418256 1.385676 2.774384 0.000000 6 C 4.085367 2.417997 2.772331 1.390050 2.401825 7 C 4.625661 2.794846 2.404233 2.405335 1.390294 8 O 3.353764 4.467928 5.817851 4.351687 6.817297 9 Si 4.542455 5.302694 6.698985 4.807569 7.512244 10 H 2.410688 3.623873 4.953653 3.690676 6.019242 11 C 1.867759 2.893243 3.436853 3.905260 4.685487 12 C 1.866817 2.919528 3.232409 4.150523 4.574085 13 C 4.698190 4.789416 6.121056 3.875012 6.634417 14 C 5.218679 4.972908 6.209210 3.849886 6.516813 15 C 4.900733 4.809115 6.040416 3.884249 6.465064 16 C 5.849321 5.171650 6.224623 3.848541 6.237927 17 C 5.566010 5.012337 6.053624 3.881565 6.181119 18 C 6.006372 5.189441 6.146195 3.863157 6.063272 19 H 5.481765 5.369107 6.599631 4.353285 6.954723 20 H 4.931586 5.096642 6.314207 4.408349 6.868050 21 H 6.512427 5.690087 6.622549 4.348747 6.482036 22 H 6.051913 5.428470 6.332424 4.399140 6.383277 23 H 6.761547 5.718254 6.490245 4.371171 6.179411 24 H 2.424110 3.766811 4.250619 4.844318 5.568973 25 H 2.473892 2.878314 2.903951 4.073640 4.098959 26 C 2.707559 3.955870 4.223631 5.157646 5.543863 27 C 2.749912 3.704638 3.671941 5.056345 4.989224 28 H 5.708150 3.877492 3.385144 3.387525 2.147417 29 H 3.002889 2.153983 1.083763 3.386991 2.135632 30 H 2.878990 2.152681 3.388775 1.085313 3.859577 31 H 3.698631 4.732683 4.806634 5.933112 6.028731 32 H 3.015317 4.588679 5.068117 5.688188 6.426469 33 H 3.181073 3.593608 3.168659 4.983221 4.353774 34 H 2.455767 2.749212 2.950941 3.762718 4.042080 35 H 2.469852 3.555681 4.293784 4.282832 5.450859 36 H 4.989991 3.396984 2.141967 3.857143 1.082775 37 H 4.914344 3.393287 3.854740 2.140914 3.386684 38 H 3.700078 4.725813 4.626449 6.074161 5.899011 39 O 5.844013 6.574269 7.954790 5.996659 8.708616 40 H 5.988040 6.888164 8.245534 6.454656 9.080373 41 H 5.108669 6.028702 7.392686 5.653327 8.266746 6 7 8 9 10 6 C 0.000000 7 C 1.385759 0.000000 8 O 5.619199 6.734290 0.000000 9 Si 5.889705 7.165608 1.633663 0.000000 10 H 5.033051 6.053482 0.971924 2.282055 0.000000 11 C 5.038162 5.362738 4.048418 5.536924 3.335666 12 C 5.268092 5.442440 4.856049 6.027049 3.910558 13 C 4.644960 6.005561 2.917901 1.859582 3.125610 14 C 4.326263 5.703632 3.647188 2.848415 3.886412 15 C 4.520608 5.811879 3.822821 2.833753 3.771988 16 C 3.866850 5.195206 4.895773 4.145357 4.970334 17 C 4.081633 5.311584 5.030001 4.138129 4.882157 18 C 3.730079 4.981625 5.474328 4.657336 5.391319 19 H 4.870700 6.198915 3.588047 2.971541 3.994845 20 H 5.176597 6.375930 3.904460 2.950083 3.796980 21 H 4.125678 5.344275 5.639854 4.993195 5.743635 22 H 4.478063 5.543484 5.843959 4.980584 5.604934 23 H 3.894501 4.968558 6.517755 5.740353 6.383405 24 H 6.040275 6.346364 4.754998 5.869690 3.870111 25 H 5.002593 5.014633 5.556573 6.545519 4.588357 26 C 6.285405 6.450057 4.974949 6.517938 4.248988 27 C 6.083676 6.058253 5.670737 7.050918 4.797211 28 H 2.144806 1.082646 7.706465 8.034456 7.067921 29 H 3.856026 3.381468 6.250134 7.293984 5.342271 30 H 2.142404 3.383887 3.526240 3.781768 3.006391 31 H 6.959703 7.003263 5.822765 7.407555 5.173074 32 H 6.927552 7.245184 4.645288 6.207564 4.013042 33 H 5.811244 5.555356 6.336455 7.679852 5.446099 34 H 4.664960 4.783095 4.824415 6.216684 4.127906 35 H 5.440033 5.941615 3.550507 5.103785 3.059284 36 H 3.384024 2.148234 7.835121 8.579278 7.015427 37 H 1.082448 2.147454 5.894480 5.895519 5.450845 38 H 7.095248 7.023228 6.419829 7.796498 5.573273 39 O 6.965248 8.273482 2.617340 1.638881 3.518825 40 H 7.490822 8.746874 2.680827 2.242962 3.648801 41 H 6.760202 7.992704 2.556942 1.478783 2.996425 11 12 13 14 15 11 C 0.000000 12 C 2.697369 0.000000 13 C 5.933378 6.274476 0.000000 14 C 6.194446 6.949163 1.398270 0.000000 15 C 6.436983 6.213721 1.395950 2.398903 0.000000 16 C 6.896560 7.502152 2.423149 1.387322 2.772644 17 C 7.115077 6.823462 2.425315 2.776790 1.389282 18 C 7.326784 7.443030 2.799006 2.404720 2.401921 19 H 6.154416 7.298951 2.151423 1.084266 3.384449 20 H 6.586215 5.999755 2.151560 3.386628 1.085276 21 H 7.360592 8.210393 3.402610 2.145371 3.855574 22 H 7.719442 7.076022 3.404032 3.859425 2.147832 23 H 8.065813 8.113637 3.882150 3.386344 3.384378 24 H 3.346544 1.091142 6.338499 7.193676 6.235208 25 H 3.530969 1.090031 6.528966 7.190233 6.258394 26 C 1.529684 2.457723 7.118090 7.549867 7.510136 27 C 2.450137 1.533230 7.425214 7.956035 7.537986 28 H 6.391399 6.479857 6.735152 6.305746 6.489636 29 H 3.279418 2.817928 6.927006 7.112495 6.859947 30 H 4.117629 4.477127 2.800298 2.860121 2.960585 31 H 2.179750 3.432871 8.024754 8.348363 8.491741 32 H 2.160884 2.760513 7.068162 7.638599 7.496602 33 H 2.750942 2.169151 7.843786 8.231994 7.927354 34 H 1.091586 3.226895 6.356588 6.418455 6.841149 35 H 1.089373 3.604421 5.694515 5.882614 6.414782 36 H 5.360877 5.147798 7.714061 7.579651 7.508750 37 H 5.899086 6.214749 4.409979 3.881525 4.272284 38 H 3.425511 2.182833 8.286272 8.910139 8.342609 39 O 6.490392 7.420303 2.832059 3.249286 4.037296 40 H 6.389991 7.525546 3.665234 4.015704 4.888705 41 H 6.313214 6.253397 2.709102 3.977991 3.069766 16 17 18 19 20 16 C 0.000000 17 C 2.405966 0.000000 18 C 1.390301 1.387640 0.000000 19 H 2.140568 3.861022 3.384500 0.000000 20 H 3.857855 2.139551 3.380608 4.287436 0.000000 21 H 1.082937 3.387113 2.147409 2.463843 4.940774 22 H 3.387868 1.082638 2.145729 4.943656 2.462069 23 H 2.147615 2.144945 1.083145 4.277706 4.274002 24 H 7.860427 6.990665 7.767112 7.562574 5.849439 25 H 7.564274 6.680647 7.325458 7.665599 6.031841 26 C 8.292794 8.255734 8.621943 7.547484 7.478410 27 C 8.539126 8.148690 8.628481 8.149323 7.406944 28 H 5.594132 5.798458 5.311225 6.808270 7.109891 29 H 7.231535 6.980454 7.165627 7.455883 7.021146 30 H 3.085159 3.178276 3.236031 3.413387 3.564494 31 H 9.075959 9.207470 9.481790 8.254389 8.513756 32 H 8.520663 8.392850 8.867796 7.612945 7.358776 33 H 8.669406 8.378233 8.738111 8.434135 7.896869 34 H 6.945800 7.338122 7.386630 6.366880 7.111730 35 H 6.727452 7.198423 7.339069 5.671806 6.625250 36 H 7.246739 7.169559 7.033554 8.003229 7.882921 37 H 3.127540 3.600455 2.953237 4.480096 5.075708 38 H 9.526725 8.995438 9.565667 9.118100 8.103792 39 O 4.601807 5.193003 5.421246 2.893639 4.319652 40 H 5.386082 6.069565 6.275139 3.503115 5.117964 41 H 5.118164 4.450212 5.308849 4.303232 2.664888 21 22 23 24 25 21 H 0.000000 22 H 4.282133 0.000000 23 H 2.473443 2.471691 0.000000 24 H 8.657676 7.206061 8.506146 0.000000 25 H 8.276324 6.786964 7.884376 1.755696 0.000000 26 C 8.822228 8.757522 9.366318 2.905140 3.406613 27 C 9.134527 8.473477 9.282195 2.167475 2.209822 28 H 5.593909 5.952553 5.078862 7.387812 5.989587 29 H 7.653609 7.224895 7.541850 3.892818 2.487002 30 H 3.743151 3.877672 3.962903 4.977878 4.554465 31 H 9.519402 9.738993 10.198414 3.910120 4.283790 32 H 9.123215 8.907108 9.693512 2.789666 3.822473 33 H 9.176706 8.679629 9.291327 3.044734 2.434622 34 H 7.282560 7.935606 8.016695 4.085022 3.825468 35 H 7.146982 7.919208 8.147320 4.067196 4.498141 36 H 7.432799 7.297313 7.058280 6.171101 4.583986 37 H 3.267367 4.042009 2.964081 6.911454 5.969368 38 H 10.161896 9.257494 10.226273 2.403375 2.715845 39 O 5.219600 6.126284 6.469893 7.288297 8.024800 40 H 5.930439 7.005792 7.322402 7.368881 8.235415 41 H 6.075775 5.051719 6.360439 5.861214 6.714476 26 27 28 29 30 26 C 0.000000 27 C 1.527328 0.000000 28 H 7.473178 7.056573 0.000000 29 H 3.691560 2.920491 4.273076 0.000000 30 H 5.416315 5.490321 4.277199 4.291549 0.000000 31 H 1.091096 2.186367 7.972212 4.177006 6.256307 32 H 1.093739 2.154566 8.298373 4.610443 5.763586 33 H 2.148441 1.092678 6.481083 2.230738 5.607070 34 H 2.170516 2.817304 5.744904 2.796853 4.198648 35 H 2.196236 3.416777 6.947977 4.282376 4.270890 36 H 6.041694 5.363769 2.474939 2.454413 4.942317 37 H 7.216350 7.093676 2.478044 4.938458 2.454535 38 H 2.185074 1.091156 7.998288 3.787497 6.483984 39 O 7.520634 8.278963 9.079286 8.568057 4.960649 40 H 7.340174 8.240481 9.590272 8.775131 5.476350 41 H 7.051381 7.410469 8.874818 7.907163 4.683183 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464425 3.047997 0.000000 34 H 2.456050 3.061098 2.677833 0.000000 35 H 2.646299 2.451619 3.800089 1.765903 0.000000 36 H 6.399447 6.995527 4.561721 4.622578 6.190840 37 H 7.902294 7.796525 6.868937 5.567659 6.168831 38 H 2.596593 2.473482 1.757754 3.839316 4.293994 39 O 8.284308 7.167334 8.898480 7.124379 5.830301 40 H 8.026575 6.913490 8.900380 7.068874 5.617891 41 H 8.016333 6.600167 8.150416 7.106777 6.005542 36 37 38 39 40 36 H 0.000000 37 H 4.283657 0.000000 38 H 6.173206 8.109072 0.000000 39 O 9.776754 6.839662 9.036102 0.000000 40 H 10.126977 7.449676 8.958980 0.960015 0.000000 41 H 9.310410 6.799340 8.007668 2.574684 3.096949 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3503656 0.2028247 0.1424995 Leave Link 202 at Sat Mar 3 11:13:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1779.8225965209 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027773797 Hartrees. Nuclear repulsion after empirical dispersion term = 1779.8198191411 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 393.049 Ang**2 GePol: Cavity volume = 495.222 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146771074 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.8051420338 Hartrees. Leave Link 301 at Sat Mar 3 11:13:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41034 LenP2D= 88480. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.10D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 11:13:32 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:13:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000020 0.000049 0.000015 Rot= 1.000000 -0.000002 -0.000007 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18691474771 Leave Link 401 at Sat Mar 3 11:13:40 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 1001 436. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-13 for 2443 2366. E= -1403.72532413205 DIIS: error= 9.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72532413205 IErMin= 1 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.10D-03 OVMax= 6.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 E= -1403.72534017504 Delta-E= -0.000016042994 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72534017504 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.12D-04 DE=-1.60D-05 OVMax= 1.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.08D+00 E= -1403.72534094701 Delta-E= -0.000000771965 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72534094701 IErMin= 3 ErrMin= 9.95D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.346D+00 0.698D+00 Coeff: -0.441D-01 0.346D+00 0.698D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=3.91D-05 DE=-7.72D-07 OVMax= 8.26D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.09D+00 8.84D-01 E= -1403.72534101598 Delta-E= -0.000000068971 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72534101598 IErMin= 4 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 8.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.102D+00 0.336D+00 0.764D+00 Coeff: 0.268D-02-0.102D+00 0.336D+00 0.764D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.63D-05 DE=-6.90D-08 OVMax= 2.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 1.04D+00 8.68D-01 E= -1403.72534103948 Delta-E= -0.000000023502 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72534103948 IErMin= 5 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.518D-01 0.944D-01 0.271D+00 0.683D+00 Coeff: 0.274D-02-0.518D-01 0.944D-01 0.271D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=2.57D-06 DE=-2.35D-08 OVMax= 7.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.06D-01 9.20D-01 E= -1403.72534104030 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72534104030 IErMin= 6 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.938D-02-0.301D-02 0.152D-01 0.308D+00 0.689D+00 Coeff: 0.883D-03-0.938D-02-0.301D-02 0.152D-01 0.308D+00 0.689D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.12D-06 DE=-8.22D-10 OVMax= 4.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.12D-01 9.95D-01 CP: 9.48D-01 E= -1403.72534104032 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72534104032 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.411D-02-0.140D-01-0.332D-01 0.102D-01 0.243D+00 Coeff-Com: 0.790D+00 Coeff: -0.763D-04 0.411D-02-0.140D-01-0.332D-01 0.102D-01 0.243D+00 Coeff: 0.790D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=4.90D-07 DE=-2.41D-11 OVMax= 1.58D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1403.72534104 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398790667252D+03 PE=-6.860537816074D+03 EE= 2.278216665748D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 11:25:33 2018, MaxMem= 3087007744 cpu: 8485.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:25:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58583860D+02 Leave Link 801 at Sat Mar 3 11:25:33 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:25:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:25:34 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:25:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:25:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41034 LenP2D= 88480. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 11:25:54 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:25:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:29:46 2018, MaxMem= 3087007744 cpu: 2784.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54153190D+00-3.60843414D-01 4.66426448D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000247287 -0.000106988 0.000184008 2 6 -0.000041499 -0.000013168 0.000070352 3 6 -0.000021625 -0.000028478 0.000029286 4 6 -0.000005686 0.000028676 0.000109446 5 6 0.000029923 -0.000000214 0.000027979 6 6 0.000047207 0.000057678 0.000108358 7 6 0.000065439 0.000043242 0.000068618 8 8 -0.000035230 0.000040823 -0.000166757 9 14 -0.000044225 0.000041925 -0.000157269 10 1 -0.000015361 -0.000006569 -0.000007337 11 6 -0.000002466 -0.000019532 0.000075040 12 6 -0.000149447 0.000055308 0.000022828 13 6 0.000053975 -0.000021027 -0.000059218 14 6 0.000041629 -0.000024002 -0.000066149 15 6 0.000115922 -0.000054234 -0.000047637 16 6 0.000091679 -0.000054743 -0.000063275 17 6 0.000166173 -0.000085820 -0.000045701 18 6 0.000150641 -0.000086842 -0.000052018 19 1 -0.000000175 0.000001226 -0.000005673 20 1 0.000010597 -0.000004525 -0.000003497 21 1 0.000006907 -0.000004626 -0.000005723 22 1 0.000017513 -0.000010355 -0.000003583 23 1 0.000015368 -0.000009418 -0.000004789 24 1 -0.000017467 0.000002919 0.000005261 25 1 -0.000013306 0.000005806 0.000001593 26 6 -0.000057429 0.000048658 0.000023956 27 6 -0.000095424 0.000108286 -0.000017037 28 1 0.000008994 0.000005487 0.000004352 29 1 -0.000005642 -0.000004717 0.000000520 30 1 -0.000000824 0.000002361 0.000011846 31 1 -0.000001753 0.000008674 0.000000226 32 1 -0.000008940 0.000000444 0.000006157 33 1 -0.000004085 0.000013659 -0.000006219 34 1 0.000004868 0.000003717 0.000002116 35 1 0.000004699 -0.000005279 0.000010719 36 1 0.000002906 -0.000000910 -0.000000653 37 1 0.000008143 0.000006804 0.000010781 38 1 -0.000015436 0.000011911 -0.000002291 39 8 -0.000051031 0.000049259 -0.000053400 40 1 -0.000004666 0.000002328 -0.000001756 41 1 -0.000003577 0.000002258 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247287 RMS 0.000057428 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:29:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 300 Point Number: 215 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.668617 -0.345432 -1.072055 2 6 1.794759 -0.437113 0.753465 3 6 2.982446 -0.734733 1.424831 4 6 0.640068 -0.215663 1.501695 5 6 3.013218 -0.815147 2.807829 6 6 0.667131 -0.307081 2.888472 7 6 1.851890 -0.604863 3.542687 8 8 -1.442797 -0.237072 -2.319090 9 14 -2.677345 0.723877 -1.848641 10 1 -0.543012 -0.071146 -1.991230 11 6 2.087818 -2.085390 -1.606230 12 6 3.330820 0.308493 -1.614707 13 6 -2.691465 1.051766 -0.018249 14 6 -3.148297 0.090027 0.888129 15 6 -2.184684 2.250070 0.487632 16 6 -3.095952 0.318321 2.255537 17 6 -2.126542 2.483775 1.855882 18 6 -2.583379 1.516532 2.739784 19 1 -3.553649 -0.845008 0.517950 20 1 -1.831662 3.016099 -0.195302 21 1 -3.456180 -0.434697 2.945431 22 1 -1.729398 3.418257 2.231546 23 1 -2.543541 1.696622 3.807109 24 1 3.154676 0.967762 -2.466135 25 1 3.785491 0.911444 -0.828646 26 6 3.224754 -1.932553 -2.618135 27 6 4.183115 -0.892373 -2.041680 28 1 1.875005 -0.670973 4.623066 29 1 3.893922 -0.907059 0.864420 30 1 -0.291036 0.033359 1.002759 31 1 3.719221 -2.886092 -2.809853 32 1 2.826561 -1.572633 -3.571112 33 1 4.694921 -1.320045 -1.176177 34 1 2.418146 -2.660186 -0.739019 35 1 1.210859 -2.577539 -2.025115 36 1 3.942434 -1.043603 3.314552 37 1 -0.241922 -0.136800 3.450896 38 1 4.951552 -0.601115 -2.759521 39 8 -4.053866 -0.080738 -2.227741 40 1 -4.004701 -0.707477 -2.953282 41 1 -2.609500 2.026994 -2.544401 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 24.95838 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. Point Number216 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:29:47 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.665708 -0.346678 -1.069904 2 6 0 1.793539 -0.437526 0.755535 3 6 0 2.981820 -0.735577 1.425681 4 6 0 0.639883 -0.214836 1.504969 5 6 0 3.014184 -0.815162 2.808682 6 6 0 0.668552 -0.305377 2.891774 7 6 0 1.853865 -0.603574 3.544776 8 8 0 -1.443820 -0.236203 -2.322961 9 14 0 -2.677912 0.724422 -1.850670 10 1 0 -0.544553 -0.072604 -1.992469 11 6 0 2.087716 -2.085940 -1.603990 12 6 0 3.326330 0.310181 -1.613982 13 6 0 -2.689859 1.051097 -0.020028 14 6 0 -3.147042 0.089320 0.886122 15 6 0 -2.181193 2.248471 0.486186 16 6 0 -3.093234 0.316663 2.253641 17 6 0 -2.121589 2.481219 1.854532 18 6 0 -2.578868 1.513967 2.738208 19 1 0 -3.553843 -0.844977 0.515679 20 1 0 -1.827847 3.014518 -0.196560 21 1 0 -3.453752 -0.436378 2.943358 22 1 0 -1.722998 3.414975 2.230468 23 1 0 -2.537981 1.693370 3.805611 24 1 0 3.148270 0.969514 -2.464954 25 1 0 3.780778 0.913537 -0.828104 26 6 0 3.223033 -1.931075 -2.617393 27 6 0 4.180230 -0.889102 -2.042225 28 1 0 1.878196 -0.669043 4.625168 29 1 0 3.892485 -0.908915 0.864245 30 1 0 -0.291641 0.034409 1.006959 31 1 0 3.719008 -2.883712 -2.809709 32 1 0 2.822931 -1.571940 -3.569862 33 1 0 4.694068 -1.315825 -1.177459 34 1 0 2.420383 -2.659800 -0.737045 35 1 0 1.211225 -2.580001 -2.021601 36 1 0 3.943826 -1.043984 3.314454 37 1 0 -0.239713 -0.134170 3.455175 38 1 0 4.947117 -0.596365 -2.761126 39 8 0 -4.055007 -0.079636 -2.228929 40 1 0 -4.006370 -0.706827 -2.954114 41 1 0 -2.610841 2.027950 -2.545712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832163 0.000000 3 C 2.848041 1.396403 0.000000 4 C 2.774828 1.393615 2.400443 0.000000 5 C 4.132952 2.418262 1.385667 2.774412 0.000000 6 C 4.085452 2.417969 2.772312 1.390053 2.401827 7 C 4.625653 2.794830 2.404220 2.405345 1.390304 8 O 3.354328 4.471930 5.821338 4.358362 6.822224 9 Si 4.541353 5.304367 6.700645 4.811474 7.515306 10 H 2.410705 3.626482 4.955663 3.695293 6.022213 11 C 1.867718 2.893297 3.435376 3.906773 4.684537 12 C 1.866855 2.919439 3.232931 4.149758 4.574252 13 C 4.693291 4.787312 6.119659 3.874969 6.634804 14 C 5.213319 4.970308 6.207619 3.849193 6.517287 15 C 4.894370 4.804750 6.036878 3.881271 6.463108 16 C 5.842389 5.166592 6.220853 3.844368 6.236157 17 C 5.558142 5.005507 6.047849 3.875130 6.176786 18 C 5.998345 5.182399 6.140394 3.856164 6.059046 19 H 5.477782 5.368244 6.599619 4.354666 6.956847 20 H 4.925982 5.092891 6.310926 4.406089 6.866090 21 H 6.505627 5.685124 6.618871 4.344639 6.480417 22 H 6.043659 5.420629 6.325352 4.391478 6.377247 23 H 6.753032 5.710144 6.483213 4.362685 6.173583 24 H 2.424153 3.766512 4.251127 4.843034 5.569047 25 H 2.473889 2.877916 2.904730 4.072060 4.099058 26 C 2.707453 3.956108 4.223014 5.158683 5.543570 27 C 2.749991 3.705088 3.672346 5.056805 4.989632 28 H 5.708145 3.877477 3.385134 3.387531 2.147427 29 H 3.002595 2.153972 1.083774 3.386988 2.135658 30 H 2.879202 2.152652 3.388769 1.085299 3.859592 31 H 3.698581 4.733099 4.805877 5.934674 6.028432 32 H 3.015000 4.588639 5.067564 5.688703 6.426127 33 H 3.181474 3.594571 3.169356 4.984377 4.354537 34 H 2.455782 2.749406 2.948767 3.764925 4.040726 35 H 2.469820 3.555527 4.291929 4.284522 5.449490 36 H 4.989855 3.396997 2.141969 3.857170 1.082774 37 H 4.914482 3.393257 3.854713 2.140911 3.386672 38 H 3.700029 4.726223 4.627215 6.074322 5.899734 39 O 5.843050 6.575759 7.956342 6.000189 8.711600 40 H 5.987689 6.890062 8.247316 6.458571 9.083486 41 H 5.109378 6.031200 7.395059 5.657323 8.270049 6 7 8 9 10 6 C 0.000000 7 C 1.385749 0.000000 8 O 5.626753 6.740921 0.000000 9 Si 5.894920 7.170175 1.633659 0.000000 10 H 5.038019 6.057675 0.971941 2.281793 0.000000 11 C 5.039476 5.363011 4.050950 5.538068 3.336657 12 C 5.267307 5.442047 4.853402 6.023167 3.908134 13 C 4.647315 6.007594 2.917748 1.859600 3.123390 14 C 4.328646 5.705928 3.647622 2.848415 3.884000 15 C 4.519959 5.811267 3.822123 2.833788 3.769577 16 C 3.865900 5.194964 4.896071 4.145375 4.967571 17 C 4.077483 5.308211 5.029433 4.138158 4.879393 18 C 3.725497 4.978318 5.474199 4.657359 5.388409 19 H 4.874999 6.202984 3.588966 2.971511 3.992893 20 H 5.176052 6.375201 3.903363 2.950124 3.795057 21 H 4.124707 5.344198 5.640391 4.993204 5.740919 22 H 4.471896 5.538058 5.843180 4.980625 5.602244 23 H 3.887407 4.963093 6.517655 5.740380 6.380451 24 H 6.038947 6.345624 4.749864 5.863601 3.866031 25 H 5.000919 5.013651 5.554540 6.541871 4.586579 26 C 6.286429 6.450521 4.973812 6.516187 4.247252 27 C 6.084157 6.058719 5.668777 7.047998 4.795073 28 H 2.144796 1.082647 7.713601 8.039673 7.072381 29 H 3.856018 3.381486 6.251957 7.294427 5.342989 30 H 2.142417 3.383893 3.533993 3.786351 3.011974 31 H 6.961322 7.004090 5.822458 7.406684 5.171862 32 H 6.928079 7.245336 4.641564 6.203884 4.009504 33 H 5.812438 5.556398 6.336515 7.678666 5.445456 34 H 4.666964 4.783618 4.829184 6.219786 4.130438 35 H 5.441476 5.941700 3.554359 5.106252 3.061150 36 H 3.384024 2.148243 7.839622 8.582143 7.018016 37 H 1.082441 2.147426 5.903146 5.902033 5.456514 38 H 7.095496 7.023721 6.416056 7.791949 5.569883 39 O 6.970263 8.277980 2.617567 1.638896 3.518416 40 H 7.496029 8.751490 2.680765 2.242958 3.648448 41 H 6.764989 7.997034 2.556940 1.478772 2.997991 11 12 13 14 15 11 C 0.000000 12 C 2.697342 0.000000 13 C 5.930865 6.267709 0.000000 14 C 6.191535 6.942899 1.398263 0.000000 15 C 6.432693 6.204875 1.395958 2.398905 0.000000 16 C 6.891739 7.494622 2.423154 1.387331 2.772652 17 C 7.109048 6.813502 2.425315 2.776788 1.389278 18 C 7.320589 7.433843 2.799006 2.404716 2.401925 19 H 6.153062 7.294287 2.151406 1.084264 3.384444 20 H 6.582338 5.990665 2.151570 3.386629 1.085276 21 H 7.355766 8.203426 3.402612 2.145378 3.855582 22 H 7.712631 7.065073 3.404038 3.859423 2.147835 23 H 8.058786 8.104032 3.882151 3.386347 3.384378 24 H 3.346914 1.091137 6.329935 7.185778 6.224800 25 H 3.530625 1.090030 6.522350 7.184190 6.249360 26 C 1.529678 2.457790 7.113505 7.545494 7.503764 27 C 2.450120 1.533237 7.419689 7.951191 7.530267 28 H 6.391706 6.479426 6.738238 6.309406 6.490123 29 H 3.276394 2.819278 6.924654 7.109985 6.855769 30 H 4.119984 4.476058 2.799966 2.858484 2.956972 31 H 2.179750 3.432916 8.021136 8.345102 8.486141 32 H 2.160877 2.760662 7.062046 7.632572 7.489214 33 H 2.751013 2.169137 7.839920 8.228961 7.920930 34 H 1.091593 3.226537 6.356056 6.417831 6.838269 35 H 1.089372 3.604576 5.692945 5.880019 6.411835 36 H 5.359282 5.148256 7.714526 7.580342 7.507010 37 H 5.900973 6.213731 4.414194 3.886199 4.273314 38 H 3.425488 2.182823 8.279562 8.904380 8.333722 39 O 6.492215 7.417159 2.832213 3.249075 4.037711 40 H 6.392392 7.523213 3.665018 4.014935 4.888836 41 H 6.315645 6.250508 2.709163 3.977849 3.070119 16 17 18 19 20 16 C 0.000000 17 C 2.405969 0.000000 18 C 1.390293 1.387647 0.000000 19 H 2.140579 3.861018 3.384498 0.000000 20 H 3.857864 2.139549 3.380614 4.287430 0.000000 21 H 1.082937 3.387118 2.147406 2.463858 4.940783 22 H 3.387865 1.082638 2.145728 4.943652 2.462077 23 H 2.147613 2.144947 1.083147 4.277714 4.274002 24 H 7.851607 6.979587 7.756896 7.556115 5.838613 25 H 7.556815 6.670240 7.316023 7.661252 6.022428 26 C 8.287010 8.248118 8.614688 7.544654 7.471996 27 C 8.532972 8.139822 8.620481 8.146208 7.398765 28 H 5.595613 5.796452 5.309574 6.813656 7.110024 29 H 7.227222 6.974436 7.159644 7.454756 7.017181 30 H 3.079417 3.170800 3.227650 3.414182 3.562224 31 H 9.071194 9.200554 9.475347 8.252818 8.507953 32 H 8.513579 8.384535 8.859684 7.608112 7.351497 33 H 8.664845 8.370406 8.731310 8.433057 7.889830 34 H 6.942875 7.333203 7.381750 6.368224 7.108971 35 H 6.722851 7.193608 7.333564 5.670447 6.623094 36 H 7.245474 7.165730 7.029986 8.005485 7.881045 37 H 3.128821 3.597746 2.949923 4.486574 5.076571 38 H 9.519914 8.985679 9.557020 9.114032 8.094172 39 O 4.601684 5.193336 5.421347 2.893058 4.320249 40 H 5.385355 6.069523 6.274728 3.501903 5.118444 41 H 5.118104 4.450502 5.308955 4.302915 2.665504 21 22 23 24 25 21 H 0.000000 22 H 4.282130 0.000000 23 H 2.473447 2.471679 0.000000 24 H 8.649455 7.194200 8.495729 0.000000 25 H 8.269499 6.775219 7.874399 1.755698 0.000000 26 C 8.816776 8.749014 9.358465 2.905555 3.406531 27 C 9.129002 8.463397 9.273656 2.167509 2.209787 28 H 5.595739 5.948310 5.074967 7.387001 5.988535 29 H 7.649392 7.217772 7.534879 3.894344 2.489549 30 H 3.737677 3.869624 3.953562 4.976102 4.552463 31 H 9.515025 9.730995 10.191273 3.910492 4.283652 32 H 9.116374 8.898237 9.685000 2.790279 3.822604 33 H 9.172869 8.670246 9.283791 3.044653 2.434380 34 H 7.279728 7.929479 8.010692 4.085023 3.824618 35 H 7.141984 7.913879 8.140923 4.067894 4.497982 36 H 7.431760 7.291792 7.053237 6.171599 4.584677 37 H 3.268537 4.036889 2.957151 6.909738 5.967287 38 H 10.155852 9.246474 10.217221 2.403236 2.716012 39 O 5.219322 6.126728 6.469976 7.283106 8.021735 40 H 5.929477 7.005921 7.321952 7.364664 8.233174 41 H 6.075631 5.052128 6.360547 5.856123 6.711548 26 27 28 29 30 26 C 0.000000 27 C 1.527335 0.000000 28 H 7.473688 7.057047 0.000000 29 H 3.689821 2.920746 4.273107 0.000000 30 H 5.417748 5.490722 4.277204 4.291519 0.000000 31 H 1.091097 2.186373 7.973127 4.174669 6.258409 32 H 1.093735 2.154578 8.298570 4.609214 5.764391 33 H 2.148461 1.092676 6.482125 2.230844 5.608218 34 H 2.170483 2.817078 5.745469 2.792277 4.201831 35 H 2.196234 3.416805 6.948104 4.278994 4.273864 36 H 6.040967 5.364129 2.474950 2.454466 4.942332 37 H 7.217726 7.094168 2.478006 4.938442 2.454563 38 H 2.185080 1.091159 7.998806 3.788568 6.483897 39 O 7.519881 8.277030 9.084545 8.568434 4.964565 40 H 7.340057 8.239246 9.595575 8.775682 5.480760 41 H 7.050752 7.408194 8.879569 7.908617 4.687682 31 32 33 34 35 31 H 0.000000 32 H 1.761117 0.000000 33 H 2.464397 3.048006 0.000000 34 H 2.456115 3.061101 2.677662 0.000000 35 H 2.646192 2.451713 3.800119 1.765931 0.000000 36 H 6.398478 6.994923 4.562241 4.620215 6.188694 37 H 7.904444 7.797315 6.870211 5.570425 6.171092 38 H 2.596646 2.473452 1.757742 3.839147 4.294018 39 O 8.284652 7.164573 8.898318 7.128369 5.833353 40 H 8.027524 6.911361 8.900842 7.073376 5.621535 41 H 8.016302 6.598028 8.149518 7.110520 6.009666 36 37 38 39 40 36 H 0.000000 37 H 4.283639 0.000000 38 H 6.174109 8.109206 0.000000 39 O 9.779590 6.846056 9.032634 0.000000 40 H 10.129868 7.456180 8.956247 0.960014 0.000000 41 H 9.313537 6.804973 8.003509 2.574468 3.097304 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3501481 0.2030573 0.1425711 Leave Link 202 at Sat Mar 3 11:29:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.0127457603 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027779342 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.0099678261 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3473 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 393.029 Ang**2 GePol: Cavity volume = 495.229 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146751498 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1779.9952926763 Hartrees. Leave Link 301 at Sat Mar 3 11:29:48 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41047 LenP2D= 88499. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 11:29:50 2018, MaxMem= 3087007744 cpu: 29.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:29:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000019 0.000049 0.000014 Rot= 1.000000 -0.000002 -0.000007 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18689807536 Leave Link 401 at Sat Mar 3 11:29:58 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1825 99. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 310. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-13 for 870 868. E= -1403.72534402360 DIIS: error= 9.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72534402360 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.11D-03 OVMax= 6.25D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 E= -1403.72536004605 Delta-E= -0.000016022453 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72536004605 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-01 0.110D+01 Coeff: -0.983D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.13D-04 DE=-1.60D-05 OVMax= 1.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.08D+00 E= -1403.72536081127 Delta-E= -0.000000765223 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72536081127 IErMin= 3 ErrMin= 9.69D-06 ErrMax= 9.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.344D+00 0.700D+00 Coeff: -0.438D-01 0.344D+00 0.700D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=3.85D-05 DE=-7.65D-07 OVMax= 8.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.71D-07 CP: 1.00D+00 1.09D+00 8.86D-01 E= -1403.72536087914 Delta-E= -0.000000067865 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72536087914 IErMin= 4 ErrMin= 5.15D-06 ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 8.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.101D+00 0.337D+00 0.762D+00 Coeff: 0.267D-02-0.101D+00 0.337D+00 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.65D-05 DE=-6.79D-08 OVMax= 2.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 1.05D+00 8.67D-01 E= -1403.72536090239 Delta-E= -0.000000023256 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72536090239 IErMin= 5 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.516D-01 0.957D-01 0.272D+00 0.681D+00 Coeff: 0.272D-02-0.516D-01 0.957D-01 0.272D+00 0.681D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=2.48D-06 DE=-2.33D-08 OVMax= 7.04D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.05D-01 9.21D-01 E= -1403.72536090317 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72536090317 IErMin= 6 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-03-0.922D-02-0.315D-02 0.145D-01 0.307D+00 0.690D+00 Coeff: 0.870D-03-0.922D-02-0.315D-02 0.145D-01 0.307D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.13D-06 DE=-7.71D-10 OVMax= 4.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.11D-01 9.98D-01 CP: 9.48D-01 E= -1403.72536090337 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72536090337 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.410D-02-0.141D-01-0.333D-01 0.104D-01 0.243D+00 Coeff-Com: 0.790D+00 Coeff: -0.763D-04 0.410D-02-0.141D-01-0.333D-01 0.104D-01 0.243D+00 Coeff: 0.790D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=4.93D-07 DE=-2.05D-10 OVMax= 1.59D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1403.72536090 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398790755395D+03 PE=-6.860917292075D+03 EE= 2.278405883100D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 8432.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.58949949D+02 Leave Link 801 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:41:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41047 LenP2D= 88499. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 11:42:06 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:42:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:45:59 2018, MaxMem= 3087007744 cpu: 2781.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54209727D+00-3.61643931D-01 4.68669940D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246960 -0.000107999 0.000184824 2 6 -0.000040762 -0.000013581 0.000070521 3 6 -0.000020607 -0.000027762 0.000029024 4 6 -0.000004882 0.000026833 0.000109883 5 6 0.000031659 0.000000237 0.000027527 6 6 0.000048503 0.000055725 0.000108620 7 6 0.000067150 0.000042407 0.000068537 8 8 -0.000033120 0.000042781 -0.000167017 9 14 -0.000043640 0.000041527 -0.000156820 10 1 -0.000016094 -0.000006630 -0.000007604 11 6 -0.000001910 -0.000019643 0.000075125 12 6 -0.000149950 0.000055434 0.000022708 13 6 0.000054213 -0.000021269 -0.000059170 14 6 0.000041751 -0.000023974 -0.000066112 15 6 0.000114842 -0.000053890 -0.000047900 16 6 0.000089856 -0.000053834 -0.000063070 17 6 0.000163036 -0.000084430 -0.000045847 18 6 0.000147052 -0.000085132 -0.000052204 19 1 -0.000000069 0.000001167 -0.000005677 20 1 0.000010509 -0.000004503 -0.000003519 21 1 0.000006717 -0.000004506 -0.000005695 22 1 0.000017152 -0.000010162 -0.000003574 23 1 0.000014921 -0.000009153 -0.000004662 24 1 -0.000017531 0.000002858 0.000005372 25 1 -0.000013326 0.000005795 0.000001597 26 6 -0.000057810 0.000049073 0.000023356 27 6 -0.000095903 0.000108798 -0.000017843 28 1 0.000009158 0.000005405 0.000004273 29 1 -0.000005521 -0.000004542 0.000000485 30 1 -0.000000877 0.000002156 0.000011797 31 1 -0.000001813 0.000008792 0.000000115 32 1 -0.000008987 0.000000432 0.000006248 33 1 -0.000004189 0.000013685 -0.000006409 34 1 0.000004950 0.000003906 0.000001926 35 1 0.000004921 -0.000005322 0.000010825 36 1 0.000003058 -0.000000798 -0.000000734 37 1 0.000008153 0.000006551 0.000010892 38 1 -0.000015629 0.000011918 -0.000002302 39 8 -0.000049798 0.000047218 -0.000052462 40 1 -0.000004542 0.000002205 -0.000001619 41 1 -0.000003685 0.000002227 -0.000003413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246960 RMS 0.000057219 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:45:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 300 Point Number: 216 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.665708 -0.346678 -1.069904 2 6 1.793539 -0.437526 0.755535 3 6 2.981820 -0.735577 1.425681 4 6 0.639883 -0.214836 1.504969 5 6 3.014184 -0.815162 2.808682 6 6 0.668552 -0.305377 2.891774 7 6 1.853865 -0.603574 3.544776 8 8 -1.443820 -0.236203 -2.322961 9 14 -2.677912 0.724422 -1.850670 10 1 -0.544553 -0.072604 -1.992469 11 6 2.087716 -2.085940 -1.603990 12 6 3.326330 0.310181 -1.613982 13 6 -2.689859 1.051097 -0.020028 14 6 -3.147042 0.089320 0.886122 15 6 -2.181193 2.248471 0.486186 16 6 -3.093234 0.316663 2.253641 17 6 -2.121589 2.481219 1.854532 18 6 -2.578868 1.513967 2.738208 19 1 -3.553843 -0.844977 0.515679 20 1 -1.827847 3.014518 -0.196560 21 1 -3.453752 -0.436378 2.943358 22 1 -1.722998 3.414975 2.230468 23 1 -2.537981 1.693370 3.805611 24 1 3.148270 0.969514 -2.464954 25 1 3.780778 0.913537 -0.828104 26 6 3.223033 -1.931075 -2.617393 27 6 4.180230 -0.889102 -2.042225 28 1 1.878196 -0.669043 4.625168 29 1 3.892485 -0.908915 0.864245 30 1 -0.291641 0.034409 1.006959 31 1 3.719008 -2.883712 -2.809709 32 1 2.822931 -1.571940 -3.569862 33 1 4.694068 -1.315825 -1.177459 34 1 2.420383 -2.659800 -0.737045 35 1 1.211225 -2.580001 -2.021601 36 1 3.943826 -1.043984 3.314454 37 1 -0.239713 -0.134170 3.455175 38 1 4.947117 -0.596365 -2.761126 39 8 -4.055007 -0.079636 -2.228929 40 1 -4.006370 -0.706827 -2.954114 41 1 -2.610841 2.027950 -2.545712 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.07483 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. Point Number217 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:45:59 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.662788 -0.347942 -1.067734 2 6 0 1.792334 -0.437954 0.757620 3 6 0 2.981226 -0.736402 1.426527 4 6 0 0.639718 -0.214062 1.508270 5 6 0 3.015205 -0.815159 2.809527 6 6 0 0.670018 -0.303729 2.895100 7 6 0 1.855902 -0.602305 3.546872 8 8 0 -1.444816 -0.235291 -2.326861 9 14 0 -2.678474 0.724965 -1.852703 10 1 0 -0.546084 -0.074040 -1.993724 11 6 0 2.087632 -2.086495 -1.601736 12 6 0 3.321803 0.311879 -1.613255 13 6 0 -2.688238 1.050420 -0.021812 14 6 0 -3.145778 0.088612 0.884113 15 6 0 -2.177720 2.246877 0.484729 16 6 0 -3.090560 0.315027 2.251739 17 6 0 -2.116706 2.478692 1.853167 18 6 0 -2.574447 1.511443 2.736620 19 1 0 -3.554002 -0.844959 0.513410 20 1 0 -1.824044 3.012939 -0.197830 21 1 0 -3.451378 -0.438030 2.941280 22 1 0 -1.716698 3.411735 2.229370 23 1 0 -2.532561 1.690183 3.804097 24 1 0 3.141803 0.971282 -2.463759 25 1 0 3.776031 0.915639 -0.827563 26 6 0 3.221294 -1.929576 -2.616667 27 6 0 4.177316 -0.885799 -2.042796 28 1 0 1.881467 -0.667137 4.627275 29 1 0 3.891076 -0.910716 0.864053 30 1 0 -0.292239 0.035368 1.011194 31 1 0 3.718786 -2.881296 -2.809605 32 1 0 2.819252 -1.571228 -3.568611 33 1 0 4.693207 -1.311569 -1.178785 34 1 0 2.422678 -2.659400 -0.735067 35 1 0 1.211618 -2.582493 -2.018047 36 1 0 3.945287 -1.044321 3.314334 37 1 0 -0.237453 -0.131634 3.459494 38 1 0 4.942627 -0.591568 -2.762770 39 8 0 -4.056126 -0.078574 -2.230101 40 1 0 -4.008002 -0.706231 -2.954915 41 1 0 -2.612229 2.028907 -2.547021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832158 0.000000 3 C 2.847897 1.396414 0.000000 4 C 2.774958 1.393602 2.400455 0.000000 5 C 4.132853 2.418267 1.385657 2.774442 0.000000 6 C 4.085535 2.417939 2.772291 1.390056 2.401830 7 C 4.625644 2.794813 2.404205 2.405355 1.390313 8 O 3.354891 4.475962 5.824850 4.365084 6.827189 9 Si 4.540249 5.306062 6.702324 4.815424 7.518400 10 H 2.410725 3.629122 4.957697 3.699958 6.025218 11 C 1.867677 2.893346 3.433896 3.908273 4.683581 12 C 1.866893 2.919345 3.233444 4.148990 4.574409 13 C 4.688368 4.785217 6.118271 3.874965 6.635219 14 C 5.207935 4.967718 6.206049 3.848527 6.517801 15 C 4.888019 4.800429 6.033379 3.878378 6.461209 16 C 5.835473 5.161591 6.217159 3.840267 6.234486 17 C 5.550324 4.998765 6.042166 3.868818 6.172568 18 C 5.990374 5.175459 6.134710 3.849295 6.054966 19 H 5.473750 5.367364 6.599604 4.356037 6.958988 20 H 4.920392 5.089179 6.307672 4.403912 6.864173 21 H 6.498846 5.680219 6.615278 4.340592 6.478910 22 H 6.035477 5.412898 6.318393 4.383958 6.371352 23 H 6.744601 5.702167 6.476343 4.354346 6.167951 24 H 2.424196 3.766205 4.251623 4.841744 5.569106 25 H 2.473887 2.877512 2.905491 4.070479 4.099139 26 C 2.707342 3.956346 4.222406 5.159712 5.543282 27 C 2.750070 3.705541 3.672758 5.057262 4.990043 28 H 5.708137 3.877460 3.385123 3.387537 2.147436 29 H 3.002296 2.153961 1.083784 3.386985 2.135685 30 H 2.879410 2.152621 3.388762 1.085285 3.859609 31 H 3.698530 4.733522 4.805141 5.936231 6.028150 32 H 3.014668 4.588588 5.067008 5.689199 6.425782 33 H 3.181878 3.595543 3.170070 4.985535 4.355312 34 H 2.455797 2.749595 2.946589 3.767119 4.039364 35 H 2.469792 3.555364 4.290065 4.286193 5.448107 36 H 4.989716 3.397009 2.141972 3.857199 1.082773 37 H 4.914620 3.393227 3.854685 2.140910 3.386657 38 H 3.699979 4.726636 4.627988 6.074481 5.900461 39 O 5.842057 6.577243 7.957889 6.003726 8.714593 40 H 5.987293 6.891937 8.249076 6.462472 9.086589 41 H 5.110134 6.033758 7.397483 5.661400 8.273411 6 7 8 9 10 6 C 0.000000 7 C 1.385740 0.000000 8 O 5.634366 6.747605 0.000000 9 Si 5.900189 7.174790 1.633655 0.000000 10 H 5.043040 6.061914 0.971957 2.281530 0.000000 11 C 5.040775 5.363272 4.053511 5.539228 3.337677 12 C 5.266517 5.441646 4.850700 6.019244 3.905668 13 C 4.649728 6.009676 2.917602 1.859618 3.121165 14 C 4.331085 5.708279 3.648086 2.848417 3.881598 15 C 4.519412 5.810736 3.821432 2.833824 3.767177 16 C 3.865063 5.194838 4.896417 4.145396 4.964845 17 C 4.073490 5.304978 5.028894 4.138190 4.876665 18 C 3.721091 4.975182 5.474119 4.657387 5.385552 19 H 4.879315 6.207079 3.589916 2.971482 3.990940 20 H 5.175601 6.374542 3.902254 2.950166 3.793133 21 H 4.123842 5.344244 5.640983 4.993216 5.738247 22 H 4.465902 5.532793 5.842427 4.980669 5.599597 23 H 3.880525 4.957850 6.517613 5.740411 6.377562 24 H 6.037611 6.344873 4.744643 5.857447 3.861884 25 H 4.999240 5.012657 5.552457 6.538188 4.584766 26 C 6.287444 6.450981 4.972643 6.514406 4.245493 27 C 6.084633 6.059185 5.666764 7.045037 4.792897 28 H 2.144786 1.082648 7.720794 8.044944 7.076891 29 H 3.856008 3.381504 6.253789 7.294875 5.343716 30 H 2.142434 3.383902 3.541794 3.790985 3.017605 31 H 6.962937 7.004923 5.822128 7.405789 5.170635 32 H 6.928586 7.245478 4.637774 6.200147 4.005911 33 H 5.813633 5.557445 6.336543 7.677455 5.444793 34 H 4.668952 4.784128 4.834007 6.222924 4.133020 35 H 5.442895 5.941766 3.558281 5.108760 3.063078 36 H 3.384024 2.148251 7.844158 8.585036 7.020636 37 H 1.082432 2.147393 5.911884 5.908619 5.462248 38 H 7.095740 7.024213 6.412205 7.787339 5.566436 39 O 6.975300 8.282498 2.617797 1.638911 3.517995 40 H 7.501236 8.756107 2.680701 2.242953 3.648072 41 H 6.769860 8.001437 2.556935 1.478760 2.999580 11 12 13 14 15 11 C 0.000000 12 C 2.697315 0.000000 13 C 5.928350 6.260889 0.000000 14 C 6.188628 6.936591 1.398255 0.000000 15 C 6.428427 6.196008 1.395966 2.398906 0.000000 16 C 6.886962 7.487095 2.423159 1.387341 2.772660 17 C 7.103080 6.803569 2.425315 2.776785 1.389274 18 C 7.314470 7.424698 2.799006 2.404714 2.401930 19 H 6.151690 7.289559 2.151389 1.084261 3.384439 20 H 6.578479 5.981547 2.151579 3.386631 1.085277 21 H 7.350990 8.196471 3.402613 2.145385 3.855589 22 H 7.705896 7.054174 3.404044 3.859421 2.147837 23 H 8.051864 8.094505 3.882153 3.386351 3.384379 24 H 3.347292 1.091132 6.321294 7.177815 6.214343 25 H 3.530276 1.090029 6.515687 7.178109 6.240309 26 C 1.529672 2.457857 7.108883 7.541097 7.497384 27 C 2.450099 1.533245 7.414118 7.946318 7.522534 28 H 6.392000 6.478986 6.741381 6.313130 6.490698 29 H 3.273375 2.820615 6.922296 7.107487 6.851610 30 H 4.122317 4.474985 2.799687 2.856863 2.953468 31 H 2.179752 3.432960 8.017490 8.341831 8.480541 32 H 2.160870 2.760809 7.055867 7.626493 7.481792 33 H 2.751076 2.169123 7.836026 8.225918 7.914509 34 H 1.091601 3.226165 6.355546 6.417243 6.835431 35 H 1.089371 3.604737 5.691388 5.877435 6.408925 36 H 5.357682 5.148704 7.715015 7.581076 7.505322 37 H 5.902842 6.212712 4.418494 3.890944 4.274480 38 H 3.425464 2.182812 8.272791 8.898578 8.324804 39 O 6.494024 7.413959 2.832364 3.248848 4.038123 40 H 6.394761 7.520814 3.664791 4.014143 4.888960 41 H 6.318132 6.247627 2.709224 3.977700 3.070475 16 17 18 19 20 16 C 0.000000 17 C 2.405971 0.000000 18 C 1.390286 1.387655 0.000000 19 H 2.140592 3.861013 3.384497 0.000000 20 H 3.857873 2.139547 3.380620 4.287423 0.000000 21 H 1.082936 3.387123 2.147402 2.463873 4.940791 22 H 3.387860 1.082637 2.145727 4.943647 2.462084 23 H 2.147611 2.144949 1.083148 4.277722 4.274003 24 H 7.842764 6.968505 7.746692 7.549575 5.827730 25 H 7.549365 6.659865 7.306638 7.656847 6.012992 26 C 8.281251 8.240540 8.607492 7.541777 7.465566 27 C 8.526842 8.130993 8.612543 8.143042 7.390560 28 H 5.597219 5.794593 5.308103 6.819078 7.110233 29 H 7.222974 6.968492 7.153765 7.453620 7.013221 30 H 3.073721 3.163452 3.219374 3.414947 3.560070 31 H 9.066470 9.193687 9.468979 8.251215 8.502138 32 H 8.506486 8.376229 8.851598 7.603204 7.344178 33 H 8.660331 8.362639 8.724597 8.431945 7.882779 34 H 6.940030 7.328367 7.376978 6.369583 7.106244 35 H 6.718291 7.188855 7.328129 5.669077 6.620974 36 H 7.244313 7.162010 7.026565 8.007761 7.879203 37 H 3.130239 3.595231 2.946828 4.493076 5.077562 38 H 9.513112 8.975943 9.548421 9.109899 8.084505 39 O 4.601536 5.193654 5.421424 2.892461 4.320853 40 H 5.384600 6.069464 6.274291 3.500663 5.118927 41 H 5.118035 4.450787 5.309054 4.302590 2.666131 21 22 23 24 25 21 H 0.000000 22 H 4.282127 0.000000 23 H 2.473453 2.471667 0.000000 24 H 8.641218 7.182361 8.485355 0.000000 25 H 8.262689 6.763535 7.864511 1.755699 0.000000 26 C 8.811358 8.740563 9.350707 2.905973 3.406447 27 C 9.123512 8.453378 9.265220 2.167543 2.209751 28 H 5.597705 5.944236 5.071314 7.386178 5.987471 29 H 7.645255 7.210742 7.528058 3.895852 2.492062 30 H 3.732224 3.861721 3.944333 4.974322 4.550465 31 H 9.510703 9.723065 10.184244 3.910866 4.283513 32 H 9.109534 8.889395 9.676545 2.790895 3.822732 33 H 9.169093 8.660947 9.276387 3.044572 2.434137 34 H 7.276987 7.923446 8.004829 4.085018 3.823746 35 H 7.137029 7.908626 8.134618 4.068611 4.497822 36 H 7.430841 7.286402 7.048397 6.172083 4.585347 37 H 3.269822 4.031977 2.950474 6.908019 5.965207 38 H 10.149831 9.235502 10.208260 2.403096 2.716182 39 O 5.219014 6.127157 6.470031 7.277842 8.018620 40 H 5.928480 7.006035 7.321473 7.360367 8.230873 41 H 6.075474 5.052533 6.360643 5.851016 6.708634 26 27 28 29 30 26 C 0.000000 27 C 1.527343 0.000000 28 H 7.474194 7.057520 0.000000 29 H 3.688101 2.921015 4.273137 0.000000 30 H 5.419160 5.491113 4.277213 4.291485 0.000000 31 H 1.091098 2.186379 7.974047 4.172365 6.260492 32 H 1.093732 2.154591 8.298757 4.607992 5.765166 33 H 2.148479 1.092675 6.483171 2.230983 5.609360 34 H 2.170449 2.816837 5.746019 2.787700 4.204995 35 H 2.196234 3.416833 6.948208 4.275609 4.276808 36 H 6.040249 5.364496 2.474961 2.454520 4.942348 37 H 7.219089 7.094656 2.477962 4.938424 2.454600 38 H 2.185086 1.091162 7.999323 3.789652 6.483801 39 O 7.519075 8.275038 9.089831 8.568796 4.968483 40 H 7.339871 8.237938 9.600884 8.776204 5.485152 41 H 7.050137 7.405921 8.884395 7.910106 4.692275 31 32 33 34 35 31 H 0.000000 32 H 1.761116 0.000000 33 H 2.464369 3.048015 0.000000 34 H 2.456184 3.061104 2.677469 0.000000 35 H 2.646080 2.451813 3.800141 1.765961 0.000000 36 H 6.397532 6.994320 4.562776 4.617843 6.186535 37 H 7.906583 7.798084 6.871483 5.573171 6.173327 38 H 2.596697 2.473426 1.757732 3.838965 4.294045 39 O 8.284946 7.161734 8.898110 7.132369 5.836412 40 H 8.028404 6.909141 8.901242 7.077869 5.625168 41 H 8.016283 6.595877 8.148634 7.114330 6.013870 36 37 38 39 40 36 H 0.000000 37 H 4.283617 0.000000 38 H 6.175020 8.109336 0.000000 39 O 9.782435 6.852486 9.029089 0.000000 40 H 10.132748 7.462697 8.953425 0.960013 0.000000 41 H 9.316717 6.810706 7.999330 2.574248 3.097667 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3499309 0.2032883 0.1426418 Leave Link 202 at Sat Mar 3 11:46:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.2000217475 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027784888 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.1972432587 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 393.016 Ang**2 GePol: Cavity volume = 495.239 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146733811 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.1825698776 Hartrees. Leave Link 301 at Sat Mar 3 11:46:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41055 LenP2D= 88511. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 11:46:02 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:46:03 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000018 0.000050 0.000014 Rot= 1.000000 -0.000002 -0.000008 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18688231893 Leave Link 401 at Sat Mar 3 11:46:10 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1918 126. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-13 for 2349 2321. E= -1403.72536381591 DIIS: error= 9.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72536381591 IErMin= 1 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.11D-03 OVMax= 6.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72537981450 Delta-E= -0.000015998587 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72537981450 IErMin= 2 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.13D-04 DE=-1.60D-05 OVMax= 1.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.08D+00 E= -1403.72538057256 Delta-E= -0.000000758065 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72538057256 IErMin= 3 ErrMin= 9.70D-06 ErrMax= 9.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.342D+00 0.701D+00 Coeff: -0.434D-01 0.342D+00 0.701D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=3.78D-05 DE=-7.58D-07 OVMax= 8.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.09D+00 8.88D-01 E= -1403.72538063950 Delta-E= -0.000000066938 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72538063950 IErMin= 4 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 8.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.101D+00 0.339D+00 0.760D+00 Coeff: 0.266D-02-0.101D+00 0.339D+00 0.760D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.66D-05 DE=-6.69D-08 OVMax= 2.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.09D+00 1.05D+00 8.65D-01 E= -1403.72538066244 Delta-E= -0.000000022940 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72538066244 IErMin= 5 ErrMin= 7.04D-07 ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.515D-01 0.972D-01 0.273D+00 0.678D+00 Coeff: 0.269D-02-0.515D-01 0.972D-01 0.273D+00 0.678D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=2.39D-06 DE=-2.29D-08 OVMax= 7.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.03D-01 9.22D-01 E= -1403.72538066334 Delta-E= -0.000000000898 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72538066334 IErMin= 6 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-03-0.904D-02-0.328D-02 0.139D-01 0.306D+00 0.692D+00 Coeff: 0.857D-03-0.904D-02-0.328D-02 0.139D-01 0.306D+00 0.692D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.14D-06 DE=-8.98D-10 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.09D-01 1.00D+00 CP: 9.47D-01 E= -1403.72538066336 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72538066336 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.409D-02-0.142D-01-0.334D-01 0.106D-01 0.242D+00 Coeff-Com: 0.791D+00 Coeff: -0.763D-04 0.409D-02-0.142D-01-0.334D-01 0.106D-01 0.242D+00 Coeff: 0.791D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=4.98D-07 DE=-2.09D-11 OVMax= 1.59D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1403.72538066 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.398790848438D+03 PE=-6.861291025266D+03 EE= 2.278592226287D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 11:57:58 2018, MaxMem= 3087007744 cpu: 8424.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:57:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.59308734D+02 Leave Link 801 at Sat Mar 3 11:57:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:57:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:57:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:57:59 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:57:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41055 LenP2D= 88511. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Sat Mar 3 11:58:19 2018, MaxMem= 3087007744 cpu: 238.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:58:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:02:11 2018, MaxMem= 3087007744 cpu: 2784.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54264786D+00-3.62452885D-01 4.70924143D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000246434 -0.000109131 0.000185351 2 6 -0.000039894 -0.000014038 0.000070615 3 6 -0.000019334 -0.000026822 0.000028746 4 6 -0.000004200 0.000024700 0.000110144 5 6 0.000033434 0.000000879 0.000027013 6 6 0.000049755 0.000053369 0.000108796 7 6 0.000068790 0.000041452 0.000068384 8 8 -0.000031459 0.000044556 -0.000167294 9 14 -0.000042913 0.000041013 -0.000156209 10 1 -0.000016342 -0.000006655 -0.000007607 11 6 -0.000001223 -0.000019871 0.000075166 12 6 -0.000150372 0.000055508 0.000022499 13 6 0.000054341 -0.000021439 -0.000059081 14 6 0.000041763 -0.000023845 -0.000065950 15 6 0.000113532 -0.000053371 -0.000048095 16 6 0.000087769 -0.000052760 -0.000062746 17 6 0.000159823 -0.000082879 -0.000045929 18 6 0.000143340 -0.000083275 -0.000052333 19 1 0.000000029 0.000001117 -0.000005659 20 1 0.000010391 -0.000004501 -0.000003546 21 1 0.000006529 -0.000004374 -0.000005661 22 1 0.000016775 -0.000009936 -0.000003566 23 1 0.000014543 -0.000008928 -0.000004533 24 1 -0.000017580 0.000002804 0.000005464 25 1 -0.000013335 0.000005784 0.000001604 26 6 -0.000058204 0.000049480 0.000022717 27 6 -0.000096388 0.000109283 -0.000018656 28 1 0.000009313 0.000005305 0.000004198 29 1 -0.000005362 -0.000004351 0.000000423 30 1 -0.000001027 0.000002040 0.000011901 31 1 -0.000001868 0.000008906 -0.000000002 32 1 -0.000009027 0.000000411 0.000006349 33 1 -0.000004205 0.000013730 -0.000006531 34 1 0.000004959 0.000004085 0.000001621 35 1 0.000005245 -0.000005299 0.000010943 36 1 0.000003205 -0.000000652 -0.000000822 37 1 0.000008045 0.000006326 0.000010959 38 1 -0.000015764 0.000011935 -0.000002337 39 8 -0.000048488 0.000045164 -0.000051501 40 1 -0.000004408 0.000002079 -0.000001474 41 1 -0.000003757 0.000002203 -0.000003357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246434 RMS 0.000056960 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:02:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 300 Point Number: 217 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.662788 -0.347942 -1.067734 2 6 1.792334 -0.437954 0.757620 3 6 2.981226 -0.736402 1.426527 4 6 0.639718 -0.214062 1.508270 5 6 3.015205 -0.815159 2.809527 6 6 0.670018 -0.303729 2.895100 7 6 1.855902 -0.602305 3.546872 8 8 -1.444816 -0.235291 -2.326861 9 14 -2.678474 0.724965 -1.852703 10 1 -0.546084 -0.074040 -1.993724 11 6 2.087632 -2.086495 -1.601736 12 6 3.321803 0.311879 -1.613255 13 6 -2.688238 1.050420 -0.021812 14 6 -3.145778 0.088612 0.884113 15 6 -2.177720 2.246877 0.484729 16 6 -3.090560 0.315027 2.251739 17 6 -2.116706 2.478692 1.853167 18 6 -2.574447 1.511443 2.736620 19 1 -3.554002 -0.844959 0.513410 20 1 -1.824044 3.012939 -0.197830 21 1 -3.451378 -0.438030 2.941280 22 1 -1.716698 3.411735 2.229370 23 1 -2.532561 1.690183 3.804097 24 1 3.141803 0.971282 -2.463759 25 1 3.776031 0.915639 -0.827563 26 6 3.221294 -1.929576 -2.616667 27 6 4.177316 -0.885799 -2.042796 28 1 1.881467 -0.667137 4.627275 29 1 3.891076 -0.910716 0.864053 30 1 -0.292239 0.035368 1.011194 31 1 3.718786 -2.881296 -2.809605 32 1 2.819252 -1.571228 -3.568611 33 1 4.693207 -1.311569 -1.178785 34 1 2.422678 -2.659400 -0.735067 35 1 1.211618 -2.582493 -2.018047 36 1 3.945287 -1.044321 3.314334 37 1 -0.237453 -0.131634 3.459494 38 1 4.942627 -0.591568 -2.762770 39 8 -4.056126 -0.078574 -2.230101 40 1 -4.008002 -0.706231 -2.954915 41 1 -2.612229 2.028907 -2.547021 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.19128 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. Point Number218 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:02:12 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.659857 -0.349227 -1.065545 2 6 0 1.791145 -0.438399 0.759719 3 6 0 2.980667 -0.737201 1.427368 4 6 0 0.639572 -0.213349 1.511598 5 6 0 3.016284 -0.815135 2.810364 6 6 0 0.671528 -0.302146 2.898449 7 6 0 1.858000 -0.601059 3.548974 8 8 0 -1.445785 -0.234338 -2.330789 9 14 0 -2.679029 0.725505 -1.854739 10 1 0 -0.547606 -0.075461 -1.994982 11 6 0 2.087568 -2.087056 -1.599471 12 6 0 3.317238 0.313589 -1.612529 13 6 0 -2.686604 1.049738 -0.023600 14 6 0 -3.144508 0.087905 0.882102 15 6 0 -2.174268 2.245291 0.483262 16 6 0 -3.087930 0.313416 2.249832 17 6 0 -2.111893 2.476196 1.851788 18 6 0 -2.570115 1.508963 2.735021 19 1 0 -3.554129 -0.844951 0.511146 20 1 0 -1.820257 3.011363 -0.199113 21 1 0 -3.449060 -0.439649 2.939198 22 1 0 -1.710498 3.408538 2.228251 23 1 0 -2.527275 1.687062 3.802568 24 1 0 3.135272 0.973064 -2.462552 25 1 0 3.771250 0.917753 -0.827023 26 6 0 3.219538 -1.928056 -2.615955 27 6 0 4.174371 -0.882462 -2.043396 28 1 0 1.884817 -0.665257 4.629385 29 1 0 3.889698 -0.912454 0.863844 30 1 0 -0.292832 0.036233 1.015469 31 1 0 3.718560 -2.878843 -2.809541 32 1 0 2.815524 -1.570497 -3.567357 33 1 0 4.692339 -1.307272 -1.180156 34 1 0 2.425030 -2.658990 -0.733089 35 1 0 1.212042 -2.585018 -2.014459 36 1 0 3.946819 -1.044605 3.314193 37 1 0 -0.235144 -0.129202 3.463850 38 1 0 4.938082 -0.586720 -2.764455 39 8 0 -4.057221 -0.077552 -2.231258 40 1 0 -4.009594 -0.705692 -2.955686 41 1 0 -2.613660 2.029865 -2.548328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832151 0.000000 3 C 2.847750 1.396424 0.000000 4 C 2.775088 1.393589 2.400467 0.000000 5 C 4.132752 2.418272 1.385648 2.774473 0.000000 6 C 4.085617 2.417907 2.772269 1.390058 2.401833 7 C 4.625632 2.794794 2.404190 2.405367 1.390322 8 O 3.355451 4.480022 5.828387 4.371852 6.832192 9 Si 4.539142 5.307779 6.704020 4.819417 7.521526 10 H 2.410745 3.631785 4.959747 3.704660 6.028249 11 C 1.867636 2.893392 3.432417 3.909760 4.682622 12 C 1.866930 2.919248 3.233947 4.148220 4.574558 13 C 4.683426 4.783135 6.116896 3.875006 6.635664 14 C 5.202532 4.965143 6.204505 3.847893 6.518361 15 C 4.881684 4.796157 6.029921 3.875575 6.459368 16 C 5.828577 5.156650 6.213543 3.836241 6.232917 17 C 5.542558 4.992113 6.036574 3.862634 6.168463 18 C 5.982460 5.168619 6.129142 3.842552 6.051030 19 H 5.469675 5.366473 6.599593 4.357402 6.961151 20 H 4.914821 5.085513 6.304446 4.401824 6.862301 21 H 6.492086 5.675375 6.611774 4.336608 6.477520 22 H 6.027369 5.405276 6.311544 4.376583 6.365590 23 H 6.736251 5.694319 6.469625 4.346151 6.162508 24 H 2.424239 3.765892 4.252104 4.840451 5.569153 25 H 2.473886 2.877102 2.906230 4.068900 4.099202 26 C 2.707226 3.956584 4.221807 5.160730 5.543000 27 C 2.750148 3.705997 3.673178 5.057717 4.990460 28 H 5.708127 3.877442 3.385111 3.387544 2.147445 29 H 3.001993 2.153949 1.083795 3.386983 2.135712 30 H 2.879617 2.152590 3.388755 1.085271 3.859628 31 H 3.698477 4.733953 4.804426 5.937783 6.027886 32 H 3.014321 4.588528 5.066452 5.689675 6.425434 33 H 3.182284 3.596524 3.170801 4.986695 4.356100 34 H 2.455814 2.749783 2.944414 3.769302 4.038000 35 H 2.469765 3.555193 4.288197 4.287845 5.446714 36 H 4.989574 3.397021 2.141975 3.857229 1.082772 37 H 4.914760 3.393196 3.854655 2.140911 3.386641 38 H 3.699926 4.727051 4.628768 6.074637 5.901193 39 O 5.841034 6.578719 7.959432 6.007269 8.717595 40 H 5.986850 6.893784 8.250812 6.466357 9.089680 41 H 5.110937 6.036375 7.399953 5.665557 8.276828 6 7 8 9 10 6 C 0.000000 7 C 1.385731 0.000000 8 O 5.642033 6.754339 0.000000 9 Si 5.905513 7.179451 1.633650 0.000000 10 H 5.048103 6.066189 0.971974 2.281267 0.000000 11 C 5.042059 5.363523 4.056103 5.540407 3.338725 12 C 5.265723 5.441238 4.847939 6.015277 3.903159 13 C 4.652205 6.011809 2.917465 1.859638 3.118931 14 C 4.333581 5.710689 3.648584 2.848421 3.879202 15 C 4.518973 5.810291 3.820749 2.833863 3.764786 16 C 3.864343 5.194831 4.896812 4.145422 4.962149 17 C 4.069658 5.301886 5.028383 4.138224 4.873971 18 C 3.716863 4.972214 5.474088 4.657420 5.382738 19 H 4.883649 6.211202 3.590899 2.971455 3.988982 20 H 5.175251 6.373957 3.901134 2.950209 3.791209 21 H 4.123083 5.344415 5.641633 4.993232 5.735609 22 H 4.460088 5.527690 5.841700 4.980715 5.596987 23 H 3.873850 4.952822 6.517627 5.740448 6.374729 24 H 6.036268 6.344111 4.739332 5.851224 3.857670 25 H 4.997557 5.011653 5.550322 6.534467 4.582915 26 C 6.288449 6.451438 4.971442 6.512597 4.243711 27 C 6.085106 6.059651 5.664699 7.042034 4.790685 28 H 2.144776 1.082649 7.728042 8.050266 7.081440 29 H 3.855998 3.381522 6.255630 7.295326 5.344447 30 H 2.142453 3.383914 3.549640 3.795671 3.023276 31 H 6.964548 7.005762 5.821776 7.404871 5.169393 32 H 6.929076 7.245608 4.633916 6.196354 4.002267 33 H 5.814828 5.558497 6.336538 7.676217 5.444109 34 H 4.670926 4.784628 4.838884 6.226100 4.135645 35 H 5.444293 5.941813 3.562276 5.111312 3.065064 36 H 3.384024 2.148259 7.848728 8.587957 7.023278 37 H 1.082424 2.147359 5.920688 5.915275 5.468032 38 H 7.095981 7.024706 6.408276 7.782666 5.562934 39 O 6.980359 8.287038 2.618031 1.638927 3.517561 40 H 7.506440 8.760720 2.680632 2.242948 3.647672 41 H 6.774815 8.005911 2.556926 1.478748 3.001195 11 12 13 14 15 11 C 0.000000 12 C 2.697287 0.000000 13 C 5.925838 6.254017 0.000000 14 C 6.185732 6.930244 1.398248 0.000000 15 C 6.424192 6.187120 1.395974 2.398907 0.000000 16 C 6.882237 7.479574 2.423165 1.387351 2.772669 17 C 7.097178 6.793661 2.425316 2.776782 1.389270 18 C 7.308432 7.415594 2.799008 2.404712 2.401935 19 H 6.150307 7.284772 2.151371 1.084259 3.384433 20 H 6.574646 5.972402 2.151589 3.386632 1.085277 21 H 7.346272 8.189529 3.402615 2.145392 3.855596 22 H 7.699241 7.043325 3.404050 3.859418 2.147839 23 H 8.045046 8.085051 3.882156 3.386355 3.384380 24 H 3.347675 1.091127 6.312576 7.169788 6.203837 25 H 3.529920 1.090028 6.508977 7.171992 6.231242 26 C 1.529665 2.457922 7.104229 7.536682 7.491001 27 C 2.450075 1.533252 7.408506 7.941420 7.514789 28 H 6.392282 6.478539 6.744581 6.316922 6.491364 29 H 3.270365 2.821935 6.919935 7.105006 6.847472 30 H 4.124630 4.473914 2.799464 2.855260 2.950081 31 H 2.179755 3.433004 8.013822 8.338556 8.474946 32 H 2.160863 2.760951 7.049628 7.620365 7.474341 33 H 2.751131 2.169111 7.832108 8.222870 7.908094 34 H 1.091608 3.225783 6.355064 6.416699 6.832644 35 H 1.089370 3.604903 5.689851 5.874871 6.406059 36 H 5.356082 5.149141 7.715532 7.581857 7.503685 37 H 5.904693 6.211692 4.422880 3.895761 4.275784 38 H 3.425438 2.182801 8.265961 8.892736 8.315856 39 O 6.495821 7.410700 2.832513 3.248605 4.038531 40 H 6.397098 7.518343 3.664555 4.013326 4.889078 41 H 6.320674 6.244748 2.709284 3.977545 3.070833 16 17 18 19 20 16 C 0.000000 17 C 2.405973 0.000000 18 C 1.390278 1.387663 0.000000 19 H 2.140604 3.861008 3.384496 0.000000 20 H 3.857882 2.139544 3.380626 4.287417 0.000000 21 H 1.082935 3.387127 2.147399 2.463889 4.940798 22 H 3.387856 1.082637 2.145726 4.943642 2.462091 23 H 2.147609 2.144952 1.083149 4.277731 4.274003 24 H 7.833898 6.957419 7.736497 7.542954 5.816794 25 H 7.541924 6.649522 7.297300 7.652385 6.003534 26 C 8.275520 8.233002 8.600355 7.538862 7.459123 27 C 8.520737 8.122202 8.604666 8.139829 7.382332 28 H 5.598955 5.792881 5.306813 6.824539 7.110521 29 H 7.218797 6.962621 7.147989 7.452484 7.009266 30 H 3.068071 3.156237 3.211200 3.415682 3.558038 31 H 9.061793 9.186872 9.462686 8.249587 8.496314 32 H 8.499388 8.367933 8.843537 7.598229 7.336823 33 H 8.655868 8.354932 8.717971 8.430805 7.875720 34 H 6.937272 7.323619 7.372319 6.370966 7.103555 35 H 6.713782 7.184170 7.322769 5.667707 6.618897 36 H 7.243258 7.158398 7.023288 8.010066 7.877395 37 H 3.131795 3.592915 2.943954 4.499602 5.078684 38 H 9.506324 8.966231 9.539870 9.105706 8.074795 39 O 4.601365 5.193958 5.421480 2.891848 4.321461 40 H 5.383815 6.069389 6.273830 3.499395 5.119413 41 H 5.117956 4.451068 5.309144 4.302259 2.666766 21 22 23 24 25 21 H 0.000000 22 H 4.282125 0.000000 23 H 2.473458 2.471655 0.000000 24 H 8.632966 7.170541 8.475021 0.000000 25 H 8.255897 6.751908 7.854704 1.755700 0.000000 26 C 8.805980 8.732171 9.343039 2.906394 3.406360 27 C 9.118061 8.443419 9.256880 2.167578 2.209716 28 H 5.599811 5.940332 5.067898 7.385344 5.986396 29 H 7.641205 7.203803 7.521378 3.897339 2.494538 30 H 3.726792 3.853966 3.935212 4.972543 4.548474 31 H 9.506442 9.715203 10.177324 3.911242 4.283374 32 H 9.102697 8.880582 9.668143 2.791512 3.822856 33 H 9.165382 8.651729 9.269110 3.044492 2.433895 34 H 7.274345 7.917513 7.999105 4.085010 3.822855 35 H 7.132125 7.903451 8.128405 4.069343 4.497661 36 H 7.430048 7.281139 7.043749 6.172551 4.585994 37 H 3.271222 4.027280 2.944046 6.906298 5.963129 38 H 10.143837 9.224576 10.199384 2.402955 2.716353 39 O 5.218678 6.127574 6.470059 7.272500 8.015452 40 H 5.927448 7.006135 7.320966 7.355985 8.228506 41 H 6.075306 5.052935 6.360728 5.845889 6.705726 26 27 28 29 30 26 C 0.000000 27 C 1.527350 0.000000 28 H 7.474697 7.057992 0.000000 29 H 3.686402 2.921298 4.273167 0.000000 30 H 5.420554 5.491499 4.277224 4.291452 0.000000 31 H 1.091098 2.186385 7.974973 4.170099 6.262558 32 H 1.093728 2.154603 8.298932 4.606779 5.765913 33 H 2.148496 1.092675 6.484222 2.231154 5.610500 34 H 2.170413 2.816585 5.746558 2.783134 4.208142 35 H 2.196232 3.416860 6.948293 4.272229 4.279727 36 H 6.039543 5.364870 2.474972 2.454575 4.942367 37 H 7.220438 7.095139 2.477915 4.938405 2.454642 38 H 2.185092 1.091165 7.999841 3.790747 6.483699 39 O 7.518216 8.272985 9.095145 8.569145 4.972405 40 H 7.339614 8.236553 9.606197 8.776695 5.489521 41 H 7.049533 7.403646 8.889295 7.911627 4.696963 31 32 33 34 35 31 H 0.000000 32 H 1.761116 0.000000 33 H 2.464341 3.048025 0.000000 34 H 2.456259 3.061108 2.677256 0.000000 35 H 2.645963 2.451918 3.800153 1.765990 0.000000 36 H 6.396612 6.993721 4.563328 4.615471 6.184368 37 H 7.908713 7.798832 6.872753 5.575899 6.175536 38 H 2.596747 2.473403 1.757722 3.838773 4.294073 39 O 8.285192 7.158818 8.897856 7.136380 5.839480 40 H 8.029216 6.906828 8.901576 7.082351 5.628788 41 H 8.016275 6.593714 8.147761 7.118206 6.018153 36 37 38 39 40 36 H 0.000000 37 H 4.283594 0.000000 38 H 6.175939 8.109462 0.000000 39 O 9.785289 6.858950 9.025465 0.000000 40 H 10.135618 7.469220 8.950510 0.960012 0.000000 41 H 9.319947 6.816539 7.995126 2.574026 3.098039 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3497138 0.2035175 0.1427116 Leave Link 202 at Sat Mar 3 12:02:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.3841812140 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027790445 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.3814021695 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.75D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 393.009 Ang**2 GePol: Cavity volume = 495.252 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146718001 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.3667303694 Hartrees. Leave Link 301 at Sat Mar 3 12:02:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41059 LenP2D= 88524. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.09D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 12:02:15 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:02:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000017 0.000050 0.000014 Rot= 1.000000 -0.000002 -0.000008 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18686731801 Leave Link 401 at Sat Mar 3 12:02:23 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1960 1684. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 6.24D-14 for 2390 2371. E= -1403.72538346987 DIIS: error= 9.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72538346987 IErMin= 1 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.12D-03 OVMax= 6.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72539946553 Delta-E= -0.000015995665 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72539946553 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.13D-04 DE=-1.60D-05 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.08D+00 E= -1403.72540021730 Delta-E= -0.000000751769 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72540021730 IErMin= 3 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.341D+00 0.702D+00 Coeff: -0.433D-01 0.341D+00 0.702D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=3.73D-05 DE=-7.52D-07 OVMax= 8.52D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.64D-07 CP: 1.00D+00 1.09D+00 8.90D-01 E= -1403.72540028353 Delta-E= -0.000000066229 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72540028353 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 7.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.100D+00 0.339D+00 0.759D+00 Coeff: 0.265D-02-0.100D+00 0.339D+00 0.759D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.67D-05 DE=-6.62D-08 OVMax= 2.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.09D+00 1.05D+00 8.65D-01 E= -1403.72540030640 Delta-E= -0.000000022869 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72540030640 IErMin= 5 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.515D-01 0.987D-01 0.275D+00 0.675D+00 Coeff: 0.268D-02-0.515D-01 0.987D-01 0.275D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=2.31D-06 DE=-2.29D-08 OVMax= 7.02D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.03D-01 9.22D-01 E= -1403.72540030703 Delta-E= -0.000000000632 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72540030703 IErMin= 6 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-03-0.891D-02-0.335D-02 0.134D-01 0.304D+00 0.694D+00 Coeff: 0.846D-03-0.891D-02-0.335D-02 0.134D-01 0.304D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.15D-06 DE=-6.32D-10 OVMax= 4.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.09D-01 1.00D+00 CP: 9.46D-01 E= -1403.72540030742 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72540030742 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-04 0.407D-02-0.143D-01-0.335D-01 0.108D-01 0.242D+00 Coeff-Com: 0.791D+00 Coeff: -0.758D-04 0.407D-02-0.143D-01-0.335D-01 0.108D-01 0.242D+00 Coeff: 0.791D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=5.03D-07 DE=-3.87D-10 OVMax= 1.60D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1403.72540031 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398790938836D+03 PE=-6.861658519495D+03 EE= 2.278775449982D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 12:14:13 2018, MaxMem= 3087007744 cpu: 8441.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:14:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.59661186D+02 Leave Link 801 at Sat Mar 3 12:14:13 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:14:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:14:13 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:14:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:14:14 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41059 LenP2D= 88524. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Sat Mar 3 12:14:34 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:14:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:18:26 2018, MaxMem= 3087007744 cpu: 2787.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54319015D+00-3.63274616D-01 4.73197613D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000245797 -0.000110194 0.000185777 2 6 -0.000039027 -0.000014498 0.000070637 3 6 -0.000018129 -0.000025702 0.000028434 4 6 -0.000003560 0.000022373 0.000110194 5 6 0.000035171 0.000001659 0.000026486 6 6 0.000050864 0.000050849 0.000108822 7 6 0.000070337 0.000040427 0.000068162 8 8 -0.000028906 0.000046379 -0.000166843 9 14 -0.000042125 0.000040460 -0.000155391 10 1 -0.000017346 -0.000006789 -0.000007947 11 6 -0.000000476 -0.000019959 0.000075024 12 6 -0.000150732 0.000055446 0.000022245 13 6 0.000054319 -0.000021512 -0.000058878 14 6 0.000041654 -0.000023621 -0.000065660 15 6 0.000112116 -0.000052815 -0.000048216 16 6 0.000085754 -0.000051520 -0.000062364 17 6 0.000156654 -0.000081361 -0.000046040 18 6 0.000139811 -0.000081591 -0.000052534 19 1 0.000000125 0.000001108 -0.000005617 20 1 0.000010279 -0.000004482 -0.000003567 21 1 0.000006340 -0.000004230 -0.000005621 22 1 0.000016385 -0.000009768 -0.000003595 23 1 0.000014153 -0.000008732 -0.000004515 24 1 -0.000017634 0.000002750 0.000005541 25 1 -0.000013343 0.000005779 0.000001601 26 6 -0.000058431 0.000049853 0.000022005 27 6 -0.000096727 0.000109709 -0.000019438 28 1 0.000009455 0.000005189 0.000004129 29 1 -0.000005219 -0.000004137 0.000000380 30 1 -0.000001227 0.000002010 0.000012068 31 1 -0.000001894 0.000009010 -0.000000132 32 1 -0.000009074 0.000000394 0.000006403 33 1 -0.000004248 0.000013811 -0.000006709 34 1 0.000005031 0.000004151 0.000001481 35 1 0.000005433 -0.000005359 0.000010997 36 1 0.000003367 -0.000000489 -0.000000905 37 1 0.000007798 0.000006228 0.000011131 38 1 -0.000015895 0.000011944 -0.000002331 39 8 -0.000047150 0.000043099 -0.000050574 40 1 -0.000004261 0.000001957 -0.000001326 41 1 -0.000003843 0.000002173 -0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245797 RMS 0.000056658 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:18:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 300 Point Number: 218 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.659857 -0.349227 -1.065545 2 6 1.791145 -0.438399 0.759719 3 6 2.980667 -0.737201 1.427368 4 6 0.639572 -0.213349 1.511598 5 6 3.016284 -0.815135 2.810364 6 6 0.671528 -0.302146 2.898449 7 6 1.858000 -0.601059 3.548974 8 8 -1.445785 -0.234338 -2.330789 9 14 -2.679029 0.725505 -1.854739 10 1 -0.547606 -0.075461 -1.994982 11 6 2.087568 -2.087056 -1.599471 12 6 3.317238 0.313589 -1.612529 13 6 -2.686604 1.049738 -0.023600 14 6 -3.144508 0.087905 0.882102 15 6 -2.174268 2.245291 0.483262 16 6 -3.087930 0.313416 2.249832 17 6 -2.111893 2.476196 1.851788 18 6 -2.570115 1.508963 2.735021 19 1 -3.554129 -0.844951 0.511146 20 1 -1.820257 3.011363 -0.199113 21 1 -3.449060 -0.439649 2.939198 22 1 -1.710498 3.408538 2.228251 23 1 -2.527275 1.687062 3.802568 24 1 3.135272 0.973064 -2.462552 25 1 3.771250 0.917753 -0.827023 26 6 3.219538 -1.928056 -2.615955 27 6 4.174371 -0.882462 -2.043396 28 1 1.884817 -0.665257 4.629385 29 1 3.889698 -0.912454 0.863844 30 1 -0.292832 0.036233 1.015469 31 1 3.718560 -2.878843 -2.809541 32 1 2.815524 -1.570497 -3.567357 33 1 4.692339 -1.307272 -1.180156 34 1 2.425030 -2.658990 -0.733089 35 1 1.212042 -2.585018 -2.014459 36 1 3.946819 -1.044605 3.314193 37 1 -0.235144 -0.129202 3.463850 38 1 4.938082 -0.586720 -2.764455 39 8 -4.057221 -0.077552 -2.231258 40 1 -4.009594 -0.705692 -2.955686 41 1 -2.613660 2.029865 -2.548328 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.30773 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. Point Number219 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:18:27 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.656915 -0.350534 -1.063340 2 6 0 1.789969 -0.438860 0.761831 3 6 0 2.980139 -0.737971 1.428204 4 6 0 0.639442 -0.212694 1.514951 5 6 0 3.017418 -0.815086 2.811193 6 6 0 0.673077 -0.300625 2.901821 7 6 0 1.860157 -0.599837 3.551082 8 8 0 -1.446725 -0.233344 -2.334736 9 14 0 -2.679578 0.726042 -1.856775 10 1 0 -0.549116 -0.076862 -1.996246 11 6 0 2.087524 -2.087624 -1.597196 12 6 0 3.312635 0.315309 -1.611804 13 6 0 -2.684962 1.049051 -0.025393 14 6 0 -3.143237 0.087199 0.880091 15 6 0 -2.170838 2.243713 0.481784 16 6 0 -3.085345 0.311830 2.247922 17 6 0 -2.107145 2.473730 1.850394 18 6 0 -2.565861 1.506523 2.733411 19 1 0 -3.554232 -0.844950 0.508886 20 1 0 -1.816487 3.009791 -0.200410 21 1 0 -3.446796 -0.441237 2.937115 22 1 0 -1.704388 3.405382 2.227112 23 1 0 -2.522106 1.684000 3.801026 24 1 0 3.128678 0.974858 -2.461334 25 1 0 3.766433 0.919877 -0.826486 26 6 0 3.217766 -1.926514 -2.615260 27 6 0 4.171398 -0.879093 -2.044024 28 1 0 1.888242 -0.663404 4.631498 29 1 0 3.888351 -0.914122 0.863619 30 1 0 -0.293425 0.037011 1.019782 31 1 0 3.718330 -2.876353 -2.809518 32 1 0 2.811751 -1.569747 -3.566104 33 1 0 4.691464 -1.302937 -1.181570 34 1 0 2.427441 -2.658568 -0.731111 35 1 0 1.212498 -2.587577 -2.010837 36 1 0 3.948419 -1.044831 3.314030 37 1 0 -0.232792 -0.126867 3.468243 38 1 0 4.933484 -0.581823 -2.766177 39 8 0 -4.058292 -0.076572 -2.232402 40 1 0 -4.011145 -0.705210 -2.956427 41 1 0 -2.615132 2.030822 -2.549634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832144 0.000000 3 C 2.847599 1.396433 0.000000 4 C 2.775218 1.393576 2.400480 0.000000 5 C 4.132648 2.418277 1.385639 2.774506 0.000000 6 C 4.085698 2.417874 2.772247 1.390061 2.401836 7 C 4.625618 2.794774 2.404174 2.405379 1.390331 8 O 3.356004 4.484100 5.831938 4.378654 6.837220 9 Si 4.538031 5.309515 6.705731 4.823449 7.524677 10 H 2.410764 3.634467 4.961810 3.709397 6.031302 11 C 1.867594 2.893435 3.430942 3.911236 4.681661 12 C 1.866968 2.919148 3.234440 4.147451 4.574697 13 C 4.678468 4.781067 6.115535 3.875090 6.636140 14 C 5.197114 4.962584 6.202989 3.847290 6.518967 15 C 4.875368 4.791932 6.026501 3.872860 6.457584 16 C 5.821701 5.151765 6.210001 3.832285 6.231446 17 C 5.534840 4.985544 6.031064 3.856571 6.164462 18 C 5.974597 5.161870 6.123679 3.835925 6.047224 19 H 5.465565 5.365573 6.599591 4.358763 6.963339 20 H 4.909272 5.081892 6.301248 4.399825 6.860472 21 H 6.485348 5.670589 6.608355 4.332681 6.476239 22 H 6.019329 5.397756 6.304794 4.369346 6.359948 23 H 6.727971 5.686584 6.463044 4.338084 6.157234 24 H 2.424281 3.765572 4.252570 4.839155 5.569185 25 H 2.473885 2.876686 2.906948 4.067323 4.099247 26 C 2.707106 3.956824 4.221220 5.161741 5.542725 27 C 2.750226 3.706458 3.673605 5.058172 4.990881 28 H 5.708115 3.877423 3.385099 3.387552 2.147454 29 H 3.001684 2.153936 1.083805 3.386981 2.135738 30 H 2.879828 2.152562 3.388750 1.085259 3.859650 31 H 3.698424 4.734394 4.803737 5.939332 6.027644 32 H 3.013960 4.588459 5.065897 5.690135 6.425086 33 H 3.182693 3.597514 3.171551 4.987859 4.356901 34 H 2.455832 2.749973 2.942245 3.771477 4.036634 35 H 2.469741 3.555017 4.286327 4.289481 5.445313 36 H 4.989430 3.397033 2.141978 3.857261 1.082770 37 H 4.914902 3.393165 3.854626 2.140913 3.386624 38 H 3.699872 4.727469 4.629554 6.074793 5.901930 39 O 5.839979 6.580185 7.960967 6.010815 8.720603 40 H 5.986358 6.895601 8.252522 6.470221 9.092756 41 H 5.111782 6.039044 7.402465 5.669787 8.280295 6 7 8 9 10 6 C 0.000000 7 C 1.385722 0.000000 8 O 5.649745 6.761112 0.000000 9 Si 5.910886 7.184154 1.633644 0.000000 10 H 5.053205 6.070497 0.971990 2.281003 0.000000 11 C 5.043330 5.363764 4.058724 5.541603 3.339802 12 C 5.264926 5.440825 4.845117 6.011267 3.900604 13 C 4.654742 6.013992 2.917333 1.859658 3.116694 14 C 4.336133 5.713156 3.649111 2.848427 3.876815 15 C 4.518638 5.809929 3.820070 2.833902 3.762403 16 C 3.863731 5.194935 4.897248 4.145450 4.959485 17 C 4.065978 5.298928 5.027894 4.138260 4.871305 18 C 3.712798 4.969404 5.474095 4.657455 5.379965 19 H 4.888002 6.215355 3.591912 2.971429 3.987025 20 H 5.174999 6.373446 3.900000 2.950251 3.789285 21 H 4.122423 5.344704 5.642333 4.993251 5.733007 22 H 4.454442 5.522739 5.840990 4.980762 5.594410 23 H 3.867364 4.947991 6.517686 5.740487 6.371945 24 H 6.034920 6.343339 4.733930 5.844933 3.853387 25 H 4.995873 5.010640 5.548131 6.530706 4.581025 26 C 6.289446 6.451894 4.970211 6.510761 4.241909 27 C 6.085577 6.060117 5.662580 7.038991 4.788435 28 H 2.144766 1.082650 7.735333 8.055634 7.086024 29 H 3.855986 3.381538 6.257473 7.295777 5.345179 30 H 2.142474 3.383928 3.557525 3.800404 3.028987 31 H 6.966156 7.006609 5.821401 7.403931 5.168139 32 H 6.929548 7.245729 4.629995 6.192507 3.998573 33 H 5.816024 5.559554 6.336496 7.674953 5.443402 34 H 4.672888 4.785119 4.843809 6.229314 4.138317 35 H 5.445671 5.941844 3.566341 5.113909 3.067114 36 H 3.384025 2.148267 7.853321 8.590900 7.025939 37 H 1.082416 2.147324 5.929548 5.921996 5.473865 38 H 7.096220 7.025199 6.404268 7.777932 5.559378 39 O 6.985434 8.291593 2.618269 1.638944 3.517113 40 H 7.511637 8.765327 2.680561 2.242941 3.647248 41 H 6.779847 8.010450 2.556913 1.478735 3.002831 11 12 13 14 15 11 C 0.000000 12 C 2.697257 0.000000 13 C 5.923337 6.247099 0.000000 14 C 6.182853 6.923861 1.398240 0.000000 15 C 6.419991 6.178214 1.395983 2.398908 0.000000 16 C 6.877564 7.472057 2.423171 1.387361 2.772677 17 C 7.091338 6.783776 2.425316 2.776779 1.389265 18 C 7.302468 7.406524 2.799011 2.404711 2.401940 19 H 6.148922 7.279931 2.151354 1.084257 3.384428 20 H 6.570841 5.963234 2.151600 3.386634 1.085278 21 H 7.341612 8.182600 3.402617 2.145400 3.855604 22 H 7.692661 7.032520 3.404056 3.859415 2.147840 23 H 8.038323 8.075658 3.882159 3.386360 3.384381 24 H 3.348064 1.091121 6.303787 7.161702 6.193287 25 H 3.529559 1.090027 6.502225 7.165842 6.222162 26 C 1.529659 2.457986 7.099549 7.532255 7.484619 27 C 2.450047 1.533259 7.402856 7.936501 7.507035 28 H 6.392554 6.478086 6.747839 6.320779 6.492117 29 H 3.267368 2.823237 6.917574 7.102544 6.843353 30 H 4.126931 4.472847 2.799297 2.853675 2.946805 31 H 2.179759 3.433048 8.010137 8.335284 8.469359 32 H 2.160856 2.761089 7.043336 7.614197 7.466864 33 H 2.751178 2.169099 7.828170 8.219821 7.901686 34 H 1.091615 3.225389 6.354616 6.416203 6.829908 35 H 1.089368 3.605073 5.688343 5.872335 6.403240 36 H 5.354483 5.149568 7.716076 7.582686 7.502096 37 H 5.906531 6.210673 4.427348 3.900646 4.277220 38 H 3.425410 2.182790 8.259078 8.886860 8.306882 39 O 6.497605 7.407380 2.832658 3.248347 4.038937 40 H 6.399402 7.515799 3.664308 4.012487 4.889189 41 H 6.323268 6.241870 2.709345 3.977384 3.071192 16 17 18 19 20 16 C 0.000000 17 C 2.405975 0.000000 18 C 1.390271 1.387671 0.000000 19 H 2.140617 3.861003 3.384496 0.000000 20 H 3.857890 2.139541 3.380633 4.287410 0.000000 21 H 1.082934 3.387132 2.147396 2.463904 4.940806 22 H 3.387851 1.082638 2.145726 4.943637 2.462096 23 H 2.147608 2.144955 1.083150 4.277740 4.274004 24 H 7.825009 6.946327 7.726307 7.536259 5.805807 25 H 7.534491 6.639207 7.288002 7.647874 5.994056 26 C 8.269820 8.225502 8.593274 7.535916 7.452671 27 C 8.514658 8.113447 8.596843 8.136577 7.374083 28 H 5.600811 5.791310 5.305691 6.830038 7.110887 29 H 7.214685 6.956812 7.142303 7.451353 7.005314 30 H 3.062461 3.149143 3.203117 3.416392 3.556123 31 H 9.057163 9.180105 9.456465 8.247944 8.490486 32 H 8.492288 8.359647 8.835498 7.593195 7.329438 33 H 8.651452 8.347281 8.711424 8.429644 7.868654 34 H 6.934602 7.318957 7.367765 6.372379 7.100906 35 H 6.709325 7.179552 7.317482 5.666346 6.616867 36 H 7.242303 7.154884 7.020141 8.012401 7.875620 37 H 3.133480 3.590786 2.941284 4.506151 5.079934 38 H 9.499548 8.956539 9.531360 9.101461 8.065046 39 O 4.601172 5.194250 5.421516 2.891218 4.322073 40 H 5.383003 6.069300 6.273345 3.498098 5.119901 41 H 5.117869 4.451344 5.309226 4.301921 2.667409 21 22 23 24 25 21 H 0.000000 22 H 4.282122 0.000000 23 H 2.473464 2.471644 0.000000 24 H 8.624699 7.158735 8.464715 0.000000 25 H 8.249121 6.740332 7.844965 1.755699 0.000000 26 C 8.800642 8.723833 9.335452 2.906817 3.406271 27 C 9.112647 8.433515 9.248624 2.167613 2.209680 28 H 5.602047 5.936588 5.064698 7.384501 5.985313 29 H 7.637237 7.196940 7.514823 3.898802 2.496972 30 H 3.721376 3.846347 3.926183 4.970766 4.546493 31 H 9.502243 9.707404 10.170505 3.911617 4.283233 32 H 9.095867 8.871796 9.659788 2.792127 3.822976 33 H 9.161733 8.642585 9.261946 3.044412 2.433653 34 H 7.271802 7.911673 7.993509 4.084996 3.821945 35 H 7.127274 7.898353 8.122277 4.070090 4.497499 36 H 7.429374 7.275988 7.039274 6.173002 4.586619 37 H 3.272727 4.022783 2.937847 6.904576 5.961055 38 H 10.137869 9.213689 10.190581 2.402813 2.716526 39 O 5.218315 6.127979 6.470064 7.267080 8.012230 40 H 5.926383 7.006223 7.320432 7.351518 8.226073 41 H 6.075127 5.053333 6.360804 5.840738 6.702821 26 27 28 29 30 26 C 0.000000 27 C 1.527356 0.000000 28 H 7.475198 7.058464 0.000000 29 H 3.684728 2.921597 4.273197 0.000000 30 H 5.421938 5.491884 4.277236 4.291420 0.000000 31 H 1.091099 2.186390 7.975907 4.167876 6.264615 32 H 1.093725 2.154617 8.299097 4.605578 5.766639 33 H 2.148511 1.092675 6.485277 2.231359 5.611641 34 H 2.170377 2.816320 5.747086 2.778581 4.211280 35 H 2.196231 3.416886 6.948359 4.268857 4.282629 36 H 6.038849 5.365252 2.474982 2.454630 4.942388 37 H 7.221779 7.095620 2.477866 4.938386 2.454689 38 H 2.185099 1.091169 8.000360 3.791852 6.483596 39 O 7.517306 8.270872 9.100482 8.569479 4.976326 40 H 7.339287 8.235091 9.611510 8.777154 5.493866 41 H 7.048937 7.401368 8.894263 7.913172 4.701738 31 32 33 34 35 31 H 0.000000 32 H 1.761115 0.000000 33 H 2.464314 3.048034 0.000000 34 H 2.456339 3.061112 2.677022 0.000000 35 H 2.645842 2.452028 3.800156 1.766019 0.000000 36 H 6.395722 6.993125 4.563897 4.613100 6.182196 37 H 7.910836 7.799563 6.874023 5.578613 6.177724 38 H 2.596794 2.473384 1.757714 3.838569 4.294103 39 O 8.285390 7.155824 8.897553 7.140400 5.842556 40 H 8.029959 6.904422 8.901842 7.086821 5.632397 41 H 8.016275 6.591538 8.146895 7.122145 6.022513 36 37 38 39 40 36 H 0.000000 37 H 4.283570 0.000000 38 H 6.176864 8.109586 0.000000 39 O 9.788149 6.865445 9.021764 0.000000 40 H 10.138473 7.475748 8.947503 0.960011 0.000000 41 H 9.323219 6.822464 7.990896 2.573802 3.098419 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3494972 0.2037451 0.1427807 Leave Link 202 at Sat Mar 3 12:18:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.5655673032 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027796013 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.5627877019 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 393.009 Ang**2 GePol: Cavity volume = 495.268 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146703992 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.5481173027 Hartrees. Leave Link 301 at Sat Mar 3 12:18:27 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41064 LenP2D= 88536. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 12:18:30 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:18:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000016 0.000051 0.000013 Rot= 1.000000 -0.000001 -0.000009 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18685294604 Leave Link 401 at Sat Mar 3 12:18:38 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2111 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 6.63D-14 for 2389 2370. E= -1403.72540299354 DIIS: error= 9.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72540299354 IErMin= 1 ErrMin= 9.22D-05 ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.13D-03 OVMax= 6.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72541899613 Delta-E= -0.000016002585 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72541899613 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.13D-04 DE=-1.60D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 E= -1403.72541974276 Delta-E= -0.000000746629 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72541974276 IErMin= 3 ErrMin= 9.94D-06 ErrMax= 9.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.339D+00 0.704D+00 Coeff: -0.429D-01 0.339D+00 0.704D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=3.66D-05 DE=-7.47D-07 OVMax= 8.61D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.61D-07 CP: 1.00D+00 1.09D+00 8.93D-01 E= -1403.72541980768 Delta-E= -0.000000064918 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72541980768 IErMin= 4 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 7.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.999D-01 0.341D+00 0.756D+00 Coeff: 0.263D-02-0.999D-01 0.341D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.68D-05 DE=-6.49D-08 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 1.05D+00 8.62D-01 E= -1403.72541983059 Delta-E= -0.000000022912 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72541983059 IErMin= 5 ErrMin= 7.23D-07 ErrMax= 7.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.513D-01 0.100D+00 0.276D+00 0.672D+00 Coeff: 0.266D-02-0.513D-01 0.100D+00 0.276D+00 0.672D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=2.22D-06 DE=-2.29D-08 OVMax= 7.00D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.01D-01 9.23D-01 E= -1403.72541983130 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72541983130 IErMin= 6 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-03-0.877D-02-0.342D-02 0.129D-01 0.303D+00 0.696D+00 Coeff: 0.836D-03-0.877D-02-0.342D-02 0.129D-01 0.303D+00 0.696D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.16D-06 DE=-7.15D-10 OVMax= 4.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.07D-01 1.00D+00 CP: 9.45D-01 E= -1403.72541983152 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72541983152 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04 0.406D-02-0.144D-01-0.335D-01 0.109D-01 0.241D+00 Coeff-Com: 0.792D+00 Coeff: -0.759D-04 0.406D-02-0.144D-01-0.335D-01 0.109D-01 0.241D+00 Coeff: 0.792D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=5.07D-07 DE=-2.16D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1403.72541983 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.398791029203D+03 PE=-6.862020467224D+03 EE= 2.278955900887D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 8495.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.60007735D+02 Leave Link 801 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:30:32 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:30:33 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41064 LenP2D= 88536. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Sat Mar 3 12:30:52 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:30:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:34:44 2018, MaxMem= 3087007744 cpu: 2779.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54371801D+00-3.64101184D-01 4.75482553D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000245019 -0.000111303 0.000185949 2 6 -0.000038305 -0.000014913 0.000070618 3 6 -0.000016995 -0.000024550 0.000028080 4 6 -0.000003081 0.000020143 0.000110196 5 6 0.000036763 0.000002474 0.000026020 6 6 0.000051770 0.000048470 0.000108816 7 6 0.000071671 0.000039454 0.000067853 8 8 -0.000027524 0.000047920 -0.000166720 9 14 -0.000041370 0.000039892 -0.000154467 10 1 -0.000017178 -0.000006810 -0.000007674 11 6 0.000000282 -0.000020145 0.000074828 12 6 -0.000150968 0.000055454 0.000021989 13 6 0.000054197 -0.000021413 -0.000058585 14 6 0.000041363 -0.000023363 -0.000065246 15 6 0.000110517 -0.000052183 -0.000048211 16 6 0.000083813 -0.000050263 -0.000062048 17 6 0.000153636 -0.000079888 -0.000046183 18 6 0.000136595 -0.000080084 -0.000052705 19 1 0.000000218 0.000001149 -0.000005555 20 1 0.000010156 -0.000004456 -0.000003581 21 1 0.000006162 -0.000004097 -0.000005575 22 1 0.000016023 -0.000009652 -0.000003644 23 1 0.000013803 -0.000008568 -0.000004535 24 1 -0.000017694 0.000002724 0.000005580 25 1 -0.000013332 0.000005773 0.000001598 26 6 -0.000058628 0.000050200 0.000021300 27 6 -0.000096988 0.000110085 -0.000020188 28 1 0.000009585 0.000005085 0.000004066 29 1 -0.000005120 -0.000003929 0.000000368 30 1 -0.000001337 0.000001971 0.000012263 31 1 -0.000001908 0.000009081 -0.000000251 32 1 -0.000009116 0.000000401 0.000006438 33 1 -0.000004202 0.000013870 -0.000006867 34 1 0.000005063 0.000004249 0.000001335 35 1 0.000005625 -0.000005391 0.000011053 36 1 0.000003508 -0.000000316 -0.000000974 37 1 0.000007764 0.000006020 0.000011184 38 1 -0.000015985 0.000011972 -0.000002365 39 8 -0.000045731 0.000041003 -0.000049667 40 1 -0.000004114 0.000001803 -0.000001214 41 1 -0.000003918 0.000002131 -0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245019 RMS 0.000056355 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:34:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 300 Point Number: 219 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.656915 -0.350534 -1.063340 2 6 1.789969 -0.438860 0.761831 3 6 2.980139 -0.737971 1.428204 4 6 0.639442 -0.212694 1.514951 5 6 3.017418 -0.815086 2.811193 6 6 0.673077 -0.300625 2.901821 7 6 1.860157 -0.599837 3.551082 8 8 -1.446725 -0.233344 -2.334736 9 14 -2.679578 0.726042 -1.856775 10 1 -0.549116 -0.076862 -1.996246 11 6 2.087524 -2.087624 -1.597196 12 6 3.312635 0.315309 -1.611804 13 6 -2.684962 1.049051 -0.025393 14 6 -3.143237 0.087199 0.880091 15 6 -2.170838 2.243713 0.481784 16 6 -3.085345 0.311830 2.247922 17 6 -2.107145 2.473730 1.850394 18 6 -2.565861 1.506523 2.733411 19 1 -3.554232 -0.844950 0.508886 20 1 -1.816487 3.009791 -0.200410 21 1 -3.446796 -0.441237 2.937115 22 1 -1.704388 3.405382 2.227112 23 1 -2.522106 1.684000 3.801026 24 1 3.128678 0.974858 -2.461334 25 1 3.766433 0.919877 -0.826486 26 6 3.217766 -1.926514 -2.615260 27 6 4.171398 -0.879093 -2.044024 28 1 1.888242 -0.663404 4.631498 29 1 3.888351 -0.914122 0.863619 30 1 -0.293425 0.037011 1.019782 31 1 3.718330 -2.876353 -2.809518 32 1 2.811751 -1.569747 -3.566104 33 1 4.691464 -1.302937 -1.181570 34 1 2.427441 -2.658568 -0.731111 35 1 1.212498 -2.587577 -2.010837 36 1 3.948419 -1.044831 3.314030 37 1 -0.232792 -0.126867 3.468243 38 1 4.933484 -0.581823 -2.766177 39 8 -4.058292 -0.076572 -2.232402 40 1 -4.011145 -0.705210 -2.956427 41 1 -2.615132 2.030822 -2.549634 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.42418 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. Point Number220 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:34:45 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.653964 -0.351862 -1.061119 2 6 0 1.788805 -0.439336 0.763953 3 6 0 2.979641 -0.738713 1.429035 4 6 0 0.639326 -0.212097 1.518328 5 6 0 3.018602 -0.815012 2.812013 6 6 0 0.674662 -0.299165 2.905212 7 6 0 1.862367 -0.598636 3.553193 8 8 0 -1.447635 -0.232310 -2.338698 9 14 0 -2.680121 0.726576 -1.858812 10 1 0 -0.550616 -0.078254 -1.997490 11 6 0 2.087504 -2.088198 -1.594912 12 6 0 3.307996 0.317039 -1.611080 13 6 0 -2.683316 1.048362 -0.027188 14 6 0 -3.141967 0.086498 0.878080 15 6 0 -2.167433 2.242146 0.480296 16 6 0 -3.082800 0.310268 2.246008 17 6 0 -2.102457 2.471292 1.848987 18 6 0 -2.561678 1.504118 2.731791 19 1 0 -3.554317 -0.844953 0.506630 20 1 0 -1.812741 3.008226 -0.201718 21 1 0 -3.444580 -0.442795 2.935031 22 1 0 -1.698360 3.402262 2.225955 23 1 0 -2.517038 1.680989 3.799471 24 1 0 3.122023 0.976664 -2.460105 25 1 0 3.761583 0.922011 -0.825953 26 6 0 3.215981 -1.924951 -2.614581 27 6 0 4.168399 -0.875691 -2.044679 28 1 0 1.891736 -0.661576 4.633613 29 1 0 3.887031 -0.915720 0.863378 30 1 0 -0.294018 0.037707 1.024133 31 1 0 3.718100 -2.873827 -2.809537 32 1 0 2.807935 -1.568980 -3.564850 33 1 0 4.690585 -1.298561 -1.183029 34 1 0 2.429908 -2.658136 -0.729136 35 1 0 1.212989 -2.590168 -2.007186 36 1 0 3.950084 -1.044998 3.313847 37 1 0 -0.230400 -0.124625 3.472669 38 1 0 4.928834 -0.576878 -2.767939 39 8 0 -4.059338 -0.075633 -2.233532 40 1 0 -4.012650 -0.704789 -2.957136 41 1 0 -2.616646 2.031777 -2.550940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832136 0.000000 3 C 2.847444 1.396442 0.000000 4 C 2.775351 1.393564 2.400495 0.000000 5 C 4.132541 2.418281 1.385630 2.774542 0.000000 6 C 4.085779 2.417840 2.772225 1.390064 2.401840 7 C 4.625603 2.794753 2.404157 2.405393 1.390340 8 O 3.356549 4.488190 5.835498 4.385483 6.842269 9 Si 4.536920 5.311266 6.707453 4.827516 7.527852 10 H 2.410773 3.637147 4.963869 3.714142 6.034356 11 C 1.867553 2.893478 3.429472 3.912702 4.680699 12 C 1.867005 2.919046 3.234923 4.146683 4.574828 13 C 4.673504 4.779018 6.114189 3.875219 6.636648 14 C 5.191686 4.960044 6.201501 3.846720 6.519619 15 C 4.869077 4.787758 6.023122 3.870234 6.455856 16 C 5.814846 5.146933 6.206529 3.828394 6.230066 17 C 5.527170 4.979053 6.025630 3.850621 6.160557 18 C 5.966780 5.155201 6.118308 3.829401 6.043536 19 H 5.461426 5.364671 6.599601 4.360124 6.965555 20 H 4.903754 5.078320 6.298082 4.397916 6.858688 21 H 6.478629 5.665855 6.605015 4.328806 6.475060 22 H 6.011354 5.390329 6.298131 4.362236 6.354416 23 H 6.719753 5.678946 6.456579 4.330129 6.152105 24 H 2.424322 3.765246 4.253022 4.837857 5.569204 25 H 2.473885 2.876268 2.907645 4.065752 4.099276 26 C 2.706982 3.957067 4.220646 5.162747 5.542459 27 C 2.750304 3.706925 3.674043 5.058630 4.991310 28 H 5.708102 3.877402 3.385086 3.387560 2.147462 29 H 3.001368 2.153922 1.083815 3.386980 2.135765 30 H 2.880047 2.152537 3.388749 1.085247 3.859676 31 H 3.698369 4.734845 4.803074 5.940881 6.027424 32 H 3.013585 4.588384 5.065344 5.690580 6.424736 33 H 3.183107 3.598519 3.172323 4.989031 4.357719 34 H 2.455851 2.750165 2.940084 3.773644 4.035270 35 H 2.469720 3.554836 4.284456 4.291102 5.443905 36 H 4.989282 3.397044 2.141982 3.857296 1.082769 37 H 4.915048 3.393136 3.854596 2.140917 3.386608 38 H 3.699816 4.727892 4.630349 6.074951 5.902675 39 O 5.838893 6.581639 7.962493 6.014359 8.723614 40 H 5.985813 6.897380 8.254198 6.474056 9.095809 41 H 5.112671 6.041764 7.405015 5.674087 8.283809 6 7 8 9 10 6 C 0.000000 7 C 1.385714 0.000000 8 O 5.657492 6.767916 0.000000 9 Si 5.916303 7.188893 1.633638 0.000000 10 H 5.058319 6.074813 0.972008 2.280740 0.000000 11 C 5.044589 5.363997 4.061372 5.542819 3.340901 12 C 5.264129 5.440406 4.842236 6.007216 3.898007 13 C 4.657340 6.016225 2.917209 1.859679 3.114444 14 C 4.338740 5.715680 3.649666 2.848434 3.874422 15 C 4.518405 5.809649 3.819394 2.833943 3.760024 16 C 3.863221 5.195143 4.897722 4.145480 4.956831 17 C 4.062442 5.296093 5.027421 4.138297 4.868653 18 C 3.708882 4.966734 5.474134 4.657493 5.377209 19 H 4.892376 6.219540 3.592956 2.971404 3.985055 20 H 5.174846 6.373007 3.898854 2.950295 3.787363 21 H 4.121854 5.345100 5.643077 4.993271 5.730417 22 H 4.448954 5.517927 5.840294 4.980811 5.591851 23 H 3.861044 4.943331 6.517780 5.740529 6.369184 24 H 6.033568 6.342558 4.728439 5.838576 3.849044 25 H 4.994190 5.009621 5.545882 6.526909 4.579092 26 C 6.290437 6.452350 4.968950 6.508902 4.240088 27 C 6.086050 6.060587 5.660409 7.035910 4.786150 28 H 2.144756 1.082650 7.742660 8.061044 7.090618 29 H 3.855975 3.381555 6.259314 7.296228 5.345898 30 H 2.142495 3.383943 3.565442 3.805181 3.034714 31 H 6.967765 7.007465 5.821007 7.402974 5.166874 32 H 6.930006 7.245840 4.626015 6.188611 3.994840 33 H 5.817228 5.560621 6.336419 7.673668 5.442672 34 H 4.674839 4.785602 4.848781 6.232564 4.141019 35 H 5.447030 5.941860 3.570478 5.116552 3.069219 36 H 3.384026 2.148276 7.857932 8.593864 7.028598 37 H 1.082409 2.147287 5.938455 5.928775 5.479720 38 H 7.096460 7.025696 6.400183 7.773140 5.555771 39 O 6.990523 8.296162 2.618510 1.638961 3.516653 40 H 7.516818 8.769919 2.680486 2.242934 3.646800 41 H 6.784954 8.015052 2.556897 1.478723 3.004500 11 12 13 14 15 11 C 0.000000 12 C 2.697227 0.000000 13 C 5.920852 6.240142 0.000000 14 C 6.179997 6.917449 1.398232 0.000000 15 C 6.415829 6.169297 1.395993 2.398909 0.000000 16 C 6.872943 7.464546 2.423177 1.387372 2.772685 17 C 7.085560 6.773911 2.425316 2.776776 1.389260 18 C 7.296574 7.397484 2.799013 2.404710 2.401946 19 H 6.147543 7.275044 2.151336 1.084255 3.384423 20 H 6.567072 5.954052 2.151610 3.386635 1.085278 21 H 7.337008 8.175682 3.402619 2.145408 3.855611 22 H 7.686153 7.021755 3.404062 3.859412 2.147841 23 H 8.031684 8.066316 3.882162 3.386365 3.384382 24 H 3.348457 1.091116 6.294933 7.153561 6.182697 25 H 3.529192 1.090026 6.495438 7.159665 6.213073 26 C 1.529652 2.458049 7.094850 7.527823 7.478243 27 C 2.450018 1.533267 7.397178 7.931568 7.499278 28 H 6.392816 6.477628 6.751152 6.324699 6.492957 29 H 3.264383 2.824521 6.915214 7.100104 6.839255 30 H 4.129227 4.471787 2.799186 2.852109 2.943636 31 H 2.179764 3.433091 8.006445 8.332020 8.463787 32 H 2.160848 2.761222 7.037001 7.607994 7.459369 33 H 2.751219 2.169088 7.824221 8.216777 7.895294 34 H 1.091623 3.224986 6.354206 6.415759 6.827228 35 H 1.089366 3.605247 5.686869 5.869833 6.400475 36 H 5.352886 5.149984 7.716649 7.583563 7.500556 37 H 5.908357 6.209656 4.431895 3.905597 4.278784 38 H 3.425382 2.182779 8.252148 8.880955 8.297887 39 O 6.499378 7.404002 2.832800 3.248074 4.039340 40 H 6.401668 7.513180 3.664051 4.011621 4.889294 41 H 6.325915 6.238994 2.709405 3.977216 3.071554 16 17 18 19 20 16 C 0.000000 17 C 2.405976 0.000000 18 C 1.390263 1.387679 0.000000 19 H 2.140630 3.860997 3.384496 0.000000 20 H 3.857899 2.139538 3.380639 4.287404 0.000000 21 H 1.082933 3.387136 2.147393 2.463920 4.940814 22 H 3.387846 1.082638 2.145726 4.943631 2.462101 23 H 2.147606 2.144959 1.083151 4.277748 4.274004 24 H 7.816099 6.935227 7.716116 7.529497 5.794778 25 H 7.527067 6.628917 7.278737 7.643319 5.984568 26 C 8.264149 8.218040 8.586243 7.532947 7.446220 27 C 8.508606 8.104725 8.589069 8.133294 7.365823 28 H 5.602780 5.789869 5.304720 6.835577 7.111330 29 H 7.210635 6.951061 7.136696 7.450231 7.001370 30 H 3.056889 3.142160 3.195112 3.417082 3.554323 31 H 9.052581 9.173387 9.450309 8.246293 8.484661 32 H 8.485187 8.351370 8.827479 7.588111 7.322030 33 H 8.647088 8.339684 8.704950 8.428471 7.861593 34 H 6.932017 7.314376 7.363309 6.373830 7.098303 35 H 6.704922 7.175000 7.312263 5.665002 6.614890 36 H 7.241441 7.151459 7.017109 8.014769 7.873879 37 H 3.135285 3.588834 2.938803 4.512725 5.081307 38 H 9.492785 8.946865 9.522886 9.097171 8.055265 39 O 4.600959 5.194533 5.421535 2.890569 4.322691 40 H 5.382162 6.069197 6.272838 3.496769 5.120392 41 H 5.117773 4.451620 5.309303 4.301574 2.668063 21 22 23 24 25 21 H 0.000000 22 H 4.282119 0.000000 23 H 2.473469 2.471633 0.000000 24 H 8.616416 7.146942 8.454429 0.000000 25 H 8.242359 6.728801 7.835284 1.755698 0.000000 26 C 8.795343 8.715546 9.327935 2.907243 3.406180 27 C 9.107270 8.423661 9.240442 2.167649 2.209644 28 H 5.604402 5.932992 5.061688 7.383648 5.984223 29 H 7.633343 7.190145 7.508371 3.900242 2.499366 30 H 3.715973 3.838852 3.917231 4.968992 4.544525 31 H 9.498103 9.699666 10.163773 3.911993 4.283092 32 H 9.089043 8.863034 9.651470 2.792743 3.823093 33 H 9.158148 8.633512 9.254883 3.044332 2.433411 34 H 7.269352 7.905922 7.988026 4.084978 3.821018 35 H 7.122476 7.893330 8.116227 4.070852 4.497337 36 H 7.428809 7.270939 7.034948 6.173437 4.587221 37 H 3.274331 4.018475 2.931851 6.902853 5.958987 38 H 10.131926 9.202839 10.181839 2.402669 2.716699 39 O 5.217929 6.128377 6.470050 7.261584 8.008956 40 H 5.925283 7.006300 7.319873 7.346964 8.223571 41 H 6.074937 5.053732 6.360873 5.835566 6.699923 26 27 28 29 30 26 C 0.000000 27 C 1.527362 0.000000 28 H 7.475698 7.058939 0.000000 29 H 3.683077 2.921911 4.273226 0.000000 30 H 5.423316 5.492274 4.277250 4.291391 0.000000 31 H 1.091099 2.186395 7.976850 4.165696 6.266669 32 H 1.093722 2.154630 8.299253 4.604389 5.767350 33 H 2.148526 1.092675 6.486341 2.231602 5.612793 34 H 2.170340 2.816046 5.747604 2.774044 4.214416 35 H 2.196228 3.416911 6.948408 4.265491 4.285521 36 H 6.038169 5.365644 2.474993 2.454687 4.942413 37 H 7.223111 7.096102 2.477815 4.938367 2.454736 38 H 2.185106 1.091172 8.000882 3.792971 6.483495 39 O 7.516344 8.268700 9.105838 8.569794 4.980247 40 H 7.338886 8.233550 9.616814 8.777573 5.498184 41 H 7.048353 7.399088 8.899295 7.914741 4.706597 31 32 33 34 35 31 H 0.000000 32 H 1.761114 0.000000 33 H 2.464288 3.048043 0.000000 34 H 2.456426 3.061118 2.676774 0.000000 35 H 2.645716 2.452141 3.800152 1.766048 0.000000 36 H 6.394862 6.992534 4.564486 4.610733 6.180019 37 H 7.912956 7.800277 6.875300 5.581316 6.179894 38 H 2.596841 2.473367 1.757706 3.838357 4.294134 39 O 8.285542 7.152757 8.897205 7.144428 5.845643 40 H 8.030630 6.901922 8.902040 7.091270 5.635988 41 H 8.016285 6.589351 8.146039 7.126147 6.026951 36 37 38 39 40 36 H 0.000000 37 H 4.283545 0.000000 38 H 6.177800 8.109712 0.000000 39 O 9.791012 6.871965 9.017986 0.000000 40 H 10.141307 7.482273 8.944400 0.960010 0.000000 41 H 9.326533 6.828478 7.986641 2.573574 3.098809 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3492812 0.2039710 0.1428490 Leave Link 202 at Sat Mar 3 12:34:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.7442838294 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027801596 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.7415036698 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3473 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 393.015 Ang**2 GePol: Cavity volume = 495.287 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146691710 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.7268344989 Hartrees. Leave Link 301 at Sat Mar 3 12:34:46 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41070 LenP2D= 88549. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 12:34:48 2018, MaxMem= 3087007744 cpu: 30.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:34:48 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000016 0.000052 0.000013 Rot= 1.000000 -0.000001 -0.000009 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18683900085 Leave Link 401 at Sat Mar 3 12:34:56 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2476 855. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-09 for 1320 1298. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 13. Iteration 2 A*A^-1 deviation from orthogonality is 1.15D-14 for 2114 735. Iteration 2 A^-1*A deviation from unit magnitude is 2.11D-15 for 257. Iteration 2 A^-1*A deviation from orthogonality is 9.99D-16 for 1886 1198. E= -1403.72542235146 DIIS: error= 9.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72542235146 IErMin= 1 ErrMin= 9.19D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.13D-03 OVMax= 6.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72543840331 Delta-E= -0.000016051857 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72543840331 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.13D-04 DE=-1.61D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 E= -1403.72543914712 Delta-E= -0.000000743808 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72543914712 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.339D+00 0.704D+00 Coeff: -0.429D-01 0.339D+00 0.704D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=3.63D-05 DE=-7.44D-07 OVMax= 8.70D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.09D+00 8.94D-01 E= -1403.72543921205 Delta-E= -0.000000064932 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72543921205 IErMin= 4 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 7.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.994D-01 0.341D+00 0.756D+00 Coeff: 0.261D-02-0.994D-01 0.341D+00 0.756D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.69D-05 DE=-6.49D-08 OVMax= 2.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 1.05D+00 8.62D-01 E= -1403.72543923486 Delta-E= -0.000000022812 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72543923486 IErMin= 5 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-10 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.514D-01 0.102D+00 0.278D+00 0.669D+00 Coeff: 0.265D-02-0.514D-01 0.102D+00 0.278D+00 0.669D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=2.16D-06 DE=-2.28D-08 OVMax= 7.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.01D-01 9.23D-01 E= -1403.72543923546 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72543923546 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.870D-02-0.339D-02 0.127D-01 0.301D+00 0.697D+00 Coeff: 0.829D-03-0.870D-02-0.339D-02 0.127D-01 0.301D+00 0.697D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.16D-06 DE=-5.99D-10 OVMax= 4.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 1.07D+00 9.07D-01 1.01D+00 CP: 9.44D-01 E= -1403.72543923581 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72543923581 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-04 0.404D-02-0.144D-01-0.335D-01 0.110D-01 0.241D+00 Coeff-Com: 0.792D+00 Coeff: -0.750D-04 0.404D-02-0.144D-01-0.335D-01 0.110D-01 0.241D+00 Coeff: 0.792D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=5.12D-07 DE=-3.50D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1403.72543924 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398791111781D+03 PE=-6.862377064847D+03 EE= 2.279133679332D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 12:46:55 2018, MaxMem= 3087007744 cpu: 8570.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:46:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.60349973D+02 Leave Link 801 at Sat Mar 3 12:46:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:46:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:46:56 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:46:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:46:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41070 LenP2D= 88549. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 12:47:16 2018, MaxMem= 3087007744 cpu: 237.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:47:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:51:08 2018, MaxMem= 3087007744 cpu: 2783.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54424631D+00-3.64941266D-01 4.77795370D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000244251 -0.000112461 0.000186052 2 6 -0.000037648 -0.000015271 0.000070584 3 6 -0.000015903 -0.000023419 0.000027735 4 6 -0.000002644 0.000018119 0.000110130 5 6 0.000038077 0.000003276 0.000025534 6 6 0.000052551 0.000046247 0.000108788 7 6 0.000072879 0.000038548 0.000067536 8 8 -0.000024063 0.000049540 -0.000165341 9 14 -0.000040746 0.000039366 -0.000153526 10 1 -0.000018871 -0.000006967 -0.000008349 11 6 0.000001081 -0.000020262 0.000074578 12 6 -0.000151158 0.000055456 0.000021782 13 6 0.000053861 -0.000021234 -0.000058284 14 6 0.000040992 -0.000023090 -0.000064826 15 6 0.000108739 -0.000051460 -0.000048109 16 6 0.000082074 -0.000049082 -0.000061741 17 6 0.000150849 -0.000078532 -0.000046321 18 6 0.000133761 -0.000078842 -0.000052848 19 1 0.000000289 0.000001210 -0.000005479 20 1 0.000010032 -0.000004415 -0.000003596 21 1 0.000006005 -0.000003986 -0.000005534 22 1 0.000015684 -0.000009580 -0.000003712 23 1 0.000013483 -0.000008428 -0.000004606 24 1 -0.000017747 0.000002700 0.000005622 25 1 -0.000013336 0.000005771 0.000001600 26 6 -0.000058705 0.000050532 0.000020603 27 6 -0.000097164 0.000110437 -0.000020916 28 1 0.000009706 0.000004989 0.000004016 29 1 -0.000005022 -0.000003711 0.000000415 30 1 -0.000001145 0.000001807 0.000012335 31 1 -0.000001909 0.000009144 -0.000000368 32 1 -0.000009135 0.000000405 0.000006482 33 1 -0.000004249 0.000013956 -0.000007116 34 1 0.000005127 0.000004305 0.000001268 35 1 0.000005657 -0.000005384 0.000011030 36 1 0.000003642 -0.000000151 -0.000001038 37 1 0.000007723 0.000005888 0.000011214 38 1 -0.000016127 0.000011973 -0.000002366 39 8 -0.000044435 0.000038835 -0.000048910 40 1 -0.000003953 0.000001673 -0.000001057 41 1 -0.000003999 0.000002101 -0.000003261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244251 RMS 0.000056035 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:51:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004285 Current lowest Hessian eigenvalue = 0.0000001701 Pt220 Step number 1 out of a maximum of 300 Point Number: 220 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.653964 -0.351862 -1.061119 2 6 1.788805 -0.439336 0.763953 3 6 2.979641 -0.738713 1.429035 4 6 0.639326 -0.212097 1.518328 5 6 3.018602 -0.815012 2.812013 6 6 0.674662 -0.299165 2.905212 7 6 1.862367 -0.598636 3.553193 8 8 -1.447635 -0.232310 -2.338698 9 14 -2.680121 0.726576 -1.858812 10 1 -0.550616 -0.078254 -1.997490 11 6 2.087504 -2.088198 -1.594912 12 6 3.307996 0.317039 -1.611080 13 6 -2.683316 1.048362 -0.027188 14 6 -3.141967 0.086498 0.878080 15 6 -2.167433 2.242146 0.480296 16 6 -3.082800 0.310268 2.246008 17 6 -2.102457 2.471292 1.848987 18 6 -2.561678 1.504118 2.731791 19 1 -3.554317 -0.844953 0.506630 20 1 -1.812741 3.008226 -0.201718 21 1 -3.444580 -0.442795 2.935031 22 1 -1.698360 3.402262 2.225955 23 1 -2.517038 1.680989 3.799471 24 1 3.122023 0.976664 -2.460105 25 1 3.761583 0.922011 -0.825953 26 6 3.215981 -1.924951 -2.614581 27 6 4.168399 -0.875691 -2.044679 28 1 1.891736 -0.661576 4.633613 29 1 3.887031 -0.915720 0.863378 30 1 -0.294018 0.037707 1.024133 31 1 3.718100 -2.873827 -2.809537 32 1 2.807935 -1.568980 -3.564850 33 1 4.690585 -1.298561 -1.183029 34 1 2.429908 -2.658136 -0.729136 35 1 1.212989 -2.590168 -2.007186 36 1 3.950084 -1.044998 3.313847 37 1 -0.230400 -0.124625 3.472669 38 1 4.928834 -0.576878 -2.767939 39 8 -4.059338 -0.075633 -2.233532 40 1 -4.012650 -0.704789 -2.957136 41 1 -2.616646 2.031777 -2.550940 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.54064 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. Point Number221 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:51:09 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.651005 -0.353210 -1.058884 2 6 0 1.787653 -0.439826 0.766087 3 6 0 2.979172 -0.739426 1.429862 4 6 0 0.639223 -0.211551 1.521724 5 6 0 3.019832 -0.814913 2.812827 6 6 0 0.676280 -0.297760 2.908620 7 6 0 1.864624 -0.597454 3.555307 8 8 0 -1.448515 -0.231239 -2.342664 9 14 0 -2.680661 0.727106 -1.860849 10 1 0 -0.552104 -0.079618 -1.998737 11 6 0 2.087503 -2.088777 -1.592624 12 6 0 3.303324 0.318779 -1.610357 13 6 0 -2.681674 1.047675 -0.028987 14 6 0 -3.140703 0.085802 0.876066 15 6 0 -2.164059 2.240591 0.478800 16 6 0 -3.080289 0.308725 2.244090 17 6 0 -2.097824 2.468878 1.847568 18 6 0 -2.557552 1.501742 2.730162 19 1 0 -3.554389 -0.844958 0.504376 20 1 0 -1.809027 3.006672 -0.203038 21 1 0 -3.442404 -0.444330 2.932945 22 1 0 -1.692406 3.399174 2.224782 23 1 0 -2.512047 1.678015 3.797905 24 1 0 3.115310 0.978482 -2.458863 25 1 0 3.756701 0.924153 -0.825420 26 6 0 3.214184 -1.923368 -2.613920 27 6 0 4.165374 -0.872259 -2.045362 28 1 0 1.895292 -0.659769 4.635728 29 1 0 3.885740 -0.917253 0.863126 30 1 0 -0.294609 0.038330 1.028515 31 1 0 3.717870 -2.871265 -2.809595 32 1 0 2.804081 -1.568196 -3.563598 33 1 0 4.689703 -1.294148 -1.184532 34 1 0 2.432426 -2.657695 -0.727166 35 1 0 1.213511 -2.592784 -2.003512 36 1 0 3.951806 -1.045109 3.313646 37 1 0 -0.227972 -0.122462 3.477123 38 1 0 4.924134 -0.571885 -2.769740 39 8 0 -4.060358 -0.074740 -2.234653 40 1 0 -4.014108 -0.704430 -2.957818 41 1 0 -2.618196 2.032726 -2.552249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832128 0.000000 3 C 2.847287 1.396451 0.000000 4 C 2.775483 1.393552 2.400510 0.000000 5 C 4.132433 2.418285 1.385620 2.774579 0.000000 6 C 4.085860 2.417805 2.772202 1.390067 2.401845 7 C 4.625586 2.794731 2.404140 2.405408 1.390349 8 O 3.357081 4.492284 5.839059 4.392326 6.847327 9 Si 4.535809 5.313035 6.709187 4.831615 7.531048 10 H 2.410781 3.639843 4.965938 3.718913 6.037427 11 C 1.867512 2.893521 3.428008 3.914161 4.679739 12 C 1.867043 2.918942 3.235398 4.145915 4.574951 13 C 4.668542 4.776995 6.112868 3.875399 6.637192 14 C 5.186255 4.957527 6.200045 3.846185 6.520316 15 C 4.862818 4.783639 6.019788 3.867698 6.454186 16 C 5.808007 5.142148 6.203117 3.824562 6.228765 17 C 5.519544 4.972634 6.020264 3.844776 6.156737 18 C 5.959000 5.148600 6.113013 3.822966 6.039945 19 H 5.457264 5.363771 6.599628 4.361489 6.967800 20 H 4.898276 5.074806 6.294955 4.396100 6.856955 21 H 6.471925 5.661165 6.601740 4.324975 6.473967 22 H 6.003437 5.382985 6.291546 4.355241 6.348977 23 H 6.711578 5.671384 6.450205 4.322264 6.147094 24 H 2.424362 3.764913 4.253460 4.836555 5.569210 25 H 2.473887 2.875844 2.908323 4.064182 4.099288 26 C 2.706854 3.957314 4.220085 5.163748 5.542204 27 C 2.750381 3.707398 3.674493 5.059088 4.991749 28 H 5.708087 3.877381 3.385073 3.387569 2.147470 29 H 3.001050 2.153908 1.083825 3.386980 2.135791 30 H 2.880270 2.152513 3.388749 1.085236 3.859703 31 H 3.698313 4.735307 4.802437 5.942429 6.027227 32 H 3.013199 4.588302 5.064796 5.691010 6.424389 33 H 3.183525 3.599538 3.173119 4.990212 4.358556 34 H 2.455872 2.750360 2.937934 3.775805 4.033911 35 H 2.469699 3.554651 4.282587 4.292711 5.442494 36 H 4.989131 3.397056 2.141986 3.857332 1.082768 37 H 4.915197 3.393108 3.854568 2.140923 3.386592 38 H 3.699759 4.728321 4.631155 6.075110 5.903429 39 O 5.837777 6.583081 7.964010 6.017902 8.726625 40 H 5.985216 6.899123 8.255841 6.477863 9.098838 41 H 5.113600 6.044532 7.407602 5.678452 8.287367 6 7 8 9 10 6 C 0.000000 7 C 1.385706 0.000000 8 O 5.665259 6.774737 0.000000 9 Si 5.921759 7.193665 1.633632 0.000000 10 H 5.063464 6.079155 0.972022 2.280476 0.000000 11 C 5.045839 5.364225 4.064042 5.544054 3.342031 12 C 5.263329 5.439983 4.839294 6.003128 3.895367 13 C 4.659999 6.018508 2.917088 1.859700 3.112198 14 C 4.341400 5.718258 3.650238 2.848441 3.872041 15 C 4.518272 5.809448 3.818717 2.833985 3.757654 16 C 3.862802 5.195442 4.898219 4.145511 4.954201 17 C 4.059035 5.293369 5.026954 4.138336 4.866019 18 C 3.705094 4.964185 5.474189 4.657532 5.374478 19 H 4.896773 6.223757 3.594022 2.971376 3.983094 20 H 5.174788 6.372644 3.897696 2.950340 3.785443 21 H 4.121363 5.345590 5.643850 4.993293 5.727856 22 H 4.443605 5.513238 5.839601 4.980861 5.589311 23 H 3.854860 4.938812 6.517894 5.740571 6.366452 24 H 6.032208 6.341768 4.722862 5.832160 3.844635 25 H 4.992506 5.008593 5.543576 6.523079 4.577120 26 C 6.291423 6.452807 4.967660 6.507021 4.238253 27 C 6.086523 6.061061 5.658183 7.032794 4.783832 28 H 2.144747 1.082651 7.750008 8.066490 7.095241 29 H 3.855963 3.381570 6.261148 7.296681 5.346620 30 H 2.142517 3.383960 3.573375 3.809997 3.040472 31 H 6.969374 7.008331 5.820592 7.401999 5.165603 32 H 6.930451 7.245945 4.621981 6.184671 3.991069 33 H 5.818440 5.561701 6.336305 7.672361 5.441925 34 H 4.676781 4.786080 4.853785 6.235845 4.143765 35 H 5.448376 5.941865 3.574675 5.119238 3.071387 36 H 3.384028 2.148284 7.862550 8.596846 7.031272 37 H 1.082403 2.147251 5.947392 5.935604 5.485612 38 H 7.096702 7.026198 6.396021 7.768292 5.552112 39 O 6.995622 8.300739 2.618756 1.638978 3.516180 40 H 7.521982 8.774493 2.680409 2.242926 3.646327 41 H 6.790127 8.019711 2.556876 1.478709 3.006179 11 12 13 14 15 11 C 0.000000 12 C 2.697195 0.000000 13 C 5.918391 6.233155 0.000000 14 C 6.177165 6.911011 1.398224 0.000000 15 C 6.411709 6.160375 1.396002 2.398911 0.000000 16 C 6.868367 7.457036 2.423183 1.387383 2.772694 17 C 7.079838 6.764064 2.425316 2.776773 1.389254 18 C 7.290737 7.388463 2.799016 2.404709 2.401951 19 H 6.146174 7.270118 2.151318 1.084253 3.384418 20 H 6.563345 5.944868 2.151622 3.386637 1.085279 21 H 7.332452 8.168768 3.402621 2.145416 3.855619 22 H 7.679708 7.011023 3.404068 3.859409 2.147842 23 H 8.025110 8.057007 3.882165 3.386369 3.384383 24 H 3.348856 1.091110 6.286025 7.145372 6.172076 25 H 3.528820 1.090025 6.488624 7.153466 6.203983 26 C 1.529645 2.458110 7.090142 7.523387 7.471879 27 C 2.449987 1.533274 7.391480 7.926625 7.491525 28 H 6.393072 6.477166 6.754520 6.328679 6.493879 29 H 3.261415 2.825791 6.912867 7.097689 6.835185 30 H 4.131514 4.470729 2.799138 2.850570 2.940576 31 H 2.179771 3.433133 8.002752 8.328767 8.458233 32 H 2.160840 2.761353 7.030631 7.601762 7.451863 33 H 2.751257 2.169079 7.820269 8.213743 7.888923 34 H 1.091630 3.224575 6.353837 6.415364 6.824605 35 H 1.089364 3.605425 5.685434 5.867365 6.397763 36 H 5.351294 5.150391 7.717254 7.584487 7.499066 37 H 5.910174 6.208639 4.436517 3.910611 4.280467 38 H 3.425352 2.182768 8.245181 8.875024 8.288879 39 O 6.501134 7.400568 2.832939 3.247785 4.039744 40 H 6.403892 7.510487 3.663782 4.010732 4.889394 41 H 6.328608 6.236118 2.709466 3.977044 3.071922 16 17 18 19 20 16 C 0.000000 17 C 2.405978 0.000000 18 C 1.390255 1.387688 0.000000 19 H 2.140644 3.860992 3.384495 0.000000 20 H 3.857908 2.139534 3.380646 4.287398 0.000000 21 H 1.082932 3.387141 2.147389 2.463938 4.940822 22 H 3.387841 1.082638 2.145725 4.943626 2.462106 23 H 2.147603 2.144962 1.083152 4.277757 4.274004 24 H 7.807163 6.924117 7.705917 7.522673 5.783719 25 H 7.519646 6.618648 7.269496 7.638727 5.975080 26 C 8.258504 8.210610 8.579250 7.529962 7.439778 27 C 8.502573 8.096032 8.581331 8.129985 7.357562 28 H 5.604848 5.788544 5.303878 6.841154 7.111850 29 H 7.206639 6.945361 7.131155 7.449124 6.997446 30 H 3.051353 3.135282 3.187176 3.417761 3.552638 31 H 9.048040 9.166710 9.444206 8.244639 8.478849 32 H 8.478083 8.343102 8.819470 7.582983 7.314612 33 H 8.642767 8.332137 8.698536 8.427291 7.854544 34 H 6.929505 7.309868 7.358934 6.375317 7.095751 35 H 6.700567 7.170507 7.307102 5.663680 6.612969 36 H 7.240662 7.148113 7.014175 8.017171 7.872179 37 H 3.137198 3.587038 2.936483 4.519323 5.082794 38 H 9.486029 8.937206 9.514435 9.092841 8.045464 39 O 4.600729 5.194810 5.421541 2.889900 4.323314 40 H 5.381295 6.069082 6.272310 3.495408 5.120886 41 H 5.117673 4.451899 5.309378 4.301219 2.668730 21 22 23 24 25 21 H 0.000000 22 H 4.282115 0.000000 23 H 2.473474 2.471622 0.000000 24 H 8.608112 7.135154 8.444149 0.000000 25 H 8.235603 6.717308 7.825640 1.755697 0.000000 26 C 8.790075 8.707303 9.320471 2.907671 3.406087 27 C 9.101919 8.413849 9.232314 2.167684 2.209608 28 H 5.606860 5.929523 5.058836 7.382786 5.983125 29 H 7.629514 7.183408 7.502001 3.901664 2.501721 30 H 3.710583 3.831471 3.908340 4.967216 4.542562 31 H 9.494013 9.691978 10.157109 3.912371 4.282949 32 H 9.082220 8.854293 9.643176 2.793362 3.823206 33 H 9.154614 8.624500 9.247899 3.044253 2.433168 34 H 7.266981 7.900247 7.982635 4.084959 3.820077 35 H 7.117724 7.888371 8.110238 4.071624 4.497172 36 H 7.428338 7.265976 7.030741 6.173857 4.587802 37 H 3.276020 4.014330 2.926024 6.901126 5.956920 38 H 10.125998 9.192016 10.173141 2.402524 2.716874 39 O 5.217521 6.128771 6.470021 7.256015 8.005631 40 H 5.924152 7.006369 7.319291 7.342326 8.221002 41 H 6.074741 5.054137 6.360939 5.830372 6.697028 26 27 28 29 30 26 C 0.000000 27 C 1.527367 0.000000 28 H 7.476199 7.059418 0.000000 29 H 3.681453 2.922246 4.273255 0.000000 30 H 5.424686 5.492662 4.277264 4.291364 0.000000 31 H 1.091099 2.186399 7.977802 4.163558 6.268717 32 H 1.093718 2.154643 8.299402 4.603216 5.768042 33 H 2.148540 1.092675 6.487418 2.231885 5.613950 34 H 2.170305 2.815765 5.748117 2.769528 4.217545 35 H 2.196226 3.416936 6.948444 4.262138 4.288400 36 H 6.037505 5.366047 2.475002 2.454743 4.942439 37 H 7.224438 7.096585 2.477763 4.938349 2.454786 38 H 2.185112 1.091175 8.001409 3.794107 6.483392 39 O 7.515333 8.266470 9.111210 8.570094 4.984166 40 H 7.338411 8.231929 9.622106 8.777955 5.502474 41 H 7.047775 7.396802 8.904387 7.916333 4.711533 31 32 33 34 35 31 H 0.000000 32 H 1.761113 0.000000 33 H 2.464262 3.048053 0.000000 34 H 2.456519 3.061124 2.676517 0.000000 35 H 2.645587 2.452256 3.800143 1.766076 0.000000 36 H 6.394032 6.991951 4.565098 4.608374 6.177842 37 H 7.915075 7.800977 6.876583 5.584010 6.182049 38 H 2.596885 2.473352 1.757699 3.838140 4.294166 39 O 8.285646 7.149617 8.896812 7.148455 5.848732 40 H 8.031228 6.899330 8.902169 7.095692 5.639555 41 H 8.016301 6.587151 8.145190 7.130201 6.031454 36 37 38 39 40 36 H 0.000000 37 H 4.283520 0.000000 38 H 6.178750 8.109838 0.000000 39 O 9.793876 6.878506 9.014131 0.000000 40 H 10.144117 7.488790 8.941203 0.960009 0.000000 41 H 9.329883 6.834569 7.982358 2.573346 3.099207 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3490660 0.2041954 0.1429167 Leave Link 202 at Sat Mar 3 12:51:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1780.9207085017 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027807193 Hartrees. Nuclear repulsion after empirical dispersion term = 1780.9179277823 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 393.027 Ang**2 GePol: Cavity volume = 495.308 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146681046 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1780.9032596777 Hartrees. Leave Link 301 at Sat Mar 3 12:51:09 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41076 LenP2D= 88560. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.08D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 12:51:12 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:51:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 0.000052 0.000013 Rot= 1.000000 -0.000001 -0.000010 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18682565983 Leave Link 401 at Sat Mar 3 12:51:20 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3370. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 1924 126. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3370. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-10 for 1322 1300. Iteration 2 A*A^-1 deviation from unit magnitude is 1.13D-14 for 77. Iteration 2 A*A^-1 deviation from orthogonality is 1.11D-14 for 2116 737. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 3143. Iteration 2 A^-1*A deviation from orthogonality is 7.77D-16 for 1971 1714. E= -1403.72544161454 DIIS: error= 9.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72544161454 IErMin= 1 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.14D-03 OVMax= 6.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72545769255 Delta-E= -0.000016078011 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72545769255 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-01 0.110D+01 Coeff: -0.983D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.13D-04 DE=-1.61D-05 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 E= -1403.72545843411 Delta-E= -0.000000741557 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72545843411 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.334D+00 0.708D+00 Coeff: -0.424D-01 0.334D+00 0.708D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=3.53D-05 DE=-7.42D-07 OVMax= 8.80D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 1.09D+00 8.99D-01 E= -1403.72545849735 Delta-E= -0.000000063239 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72545849735 IErMin= 4 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.990D-01 0.345D+00 0.751D+00 Coeff: 0.261D-02-0.990D-01 0.345D+00 0.751D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=1.71D-05 DE=-6.32D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 1.06D+00 8.59D-01 E= -1403.72545852009 Delta-E= -0.000000022740 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72545852009 IErMin= 5 ErrMin= 7.61D-07 ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.512D-01 0.103D+00 0.278D+00 0.667D+00 Coeff: 0.263D-02-0.512D-01 0.103D+00 0.278D+00 0.667D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=2.15D-06 DE=-2.27D-08 OVMax= 6.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.09D+00 1.07D+00 8.97D-01 9.23D-01 E= -1403.72545852094 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72545852094 IErMin= 6 ErrMin= 4.39D-07 ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-03-0.858D-02-0.346D-02 0.123D-01 0.301D+00 0.698D+00 Coeff: 0.821D-03-0.858D-02-0.346D-02 0.123D-01 0.301D+00 0.698D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.17D-06 DE=-8.46D-10 OVMax= 4.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.09D+00 1.08D+00 9.03D-01 1.01D+00 CP: 9.43D-01 E= -1403.72545852118 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72545852118 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.404D-02-0.146D-01-0.335D-01 0.109D-01 0.240D+00 Coeff-Com: 0.794D+00 Coeff: -0.760D-04 0.404D-02-0.146D-01-0.335D-01 0.109D-01 0.240D+00 Coeff: 0.794D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=5.16D-07 DE=-2.38D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1403.72545852 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398791200626D+03 PE=-6.862729086913D+03 EE= 2.279309168088D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 13:03:12 2018, MaxMem= 3087007744 cpu: 8480.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.60687373D+02 Leave Link 801 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:03:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41076 LenP2D= 88560. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 13:03:34 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:03:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:07:26 2018, MaxMem= 3087007744 cpu: 2787.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54475889D+00-3.65781476D-01 4.80108816D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000243256 -0.000113365 0.000185987 2 6 -0.000037109 -0.000015596 0.000070491 3 6 -0.000015007 -0.000022366 0.000027440 4 6 -0.000002161 0.000016324 0.000110045 5 6 0.000039231 0.000004070 0.000025173 6 6 0.000053247 0.000044291 0.000108687 7 6 0.000073928 0.000037765 0.000067167 8 8 -0.000024393 0.000050611 -0.000165310 9 14 -0.000040267 0.000038880 -0.000152469 10 1 -0.000017021 -0.000006757 -0.000007370 11 6 0.000001809 -0.000020265 0.000074207 12 6 -0.000151255 0.000055431 0.000021614 13 6 0.000053385 -0.000020891 -0.000057907 14 6 0.000040492 -0.000022787 -0.000064305 15 6 0.000107021 -0.000050818 -0.000048001 16 6 0.000080588 -0.000048078 -0.000061506 17 6 0.000148150 -0.000077217 -0.000046461 18 6 0.000131236 -0.000077807 -0.000052891 19 1 0.000000357 0.000001286 -0.000005381 20 1 0.000009868 -0.000004363 -0.000003599 21 1 0.000005875 -0.000003895 -0.000005500 22 1 0.000015341 -0.000009561 -0.000003810 23 1 0.000013187 -0.000008334 -0.000004738 24 1 -0.000017771 0.000002703 0.000005636 25 1 -0.000013301 0.000005756 0.000001598 26 6 -0.000058753 0.000050852 0.000019897 27 6 -0.000097278 0.000110785 -0.000021646 28 1 0.000009800 0.000004908 0.000003957 29 1 -0.000004859 -0.000003524 0.000000466 30 1 -0.000001016 0.000001641 0.000012403 31 1 -0.000001899 0.000009162 -0.000000476 32 1 -0.000009173 0.000000432 0.000006476 33 1 -0.000004303 0.000013977 -0.000007296 34 1 0.000005211 0.000004283 0.000001240 35 1 0.000005621 -0.000005437 0.000010967 36 1 0.000003758 0.000000001 -0.000001076 37 1 0.000007779 0.000005713 0.000011164 38 1 -0.000016190 0.000011988 -0.000002403 39 8 -0.000042989 0.000036628 -0.000048240 40 1 -0.000003801 0.000001502 -0.000000974 41 1 -0.000004079 0.000002072 -0.000003258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243256 RMS 0.000055741 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:07:26 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 300 Point Number: 221 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.651005 -0.353210 -1.058884 2 6 1.787653 -0.439826 0.766087 3 6 2.979172 -0.739426 1.429862 4 6 0.639223 -0.211551 1.521724 5 6 3.019832 -0.814913 2.812827 6 6 0.676280 -0.297760 2.908620 7 6 1.864624 -0.597454 3.555307 8 8 -1.448515 -0.231239 -2.342664 9 14 -2.680661 0.727106 -1.860849 10 1 -0.552104 -0.079618 -1.998737 11 6 2.087503 -2.088777 -1.592624 12 6 3.303324 0.318779 -1.610357 13 6 -2.681674 1.047675 -0.028987 14 6 -3.140703 0.085802 0.876066 15 6 -2.164059 2.240591 0.478800 16 6 -3.080289 0.308725 2.244090 17 6 -2.097824 2.468878 1.847568 18 6 -2.557552 1.501742 2.730162 19 1 -3.554389 -0.844958 0.504376 20 1 -1.809027 3.006672 -0.203038 21 1 -3.442404 -0.444330 2.932945 22 1 -1.692406 3.399174 2.224782 23 1 -2.512047 1.678015 3.797905 24 1 3.115310 0.978482 -2.458863 25 1 3.756701 0.924153 -0.825420 26 6 3.214184 -1.923368 -2.613920 27 6 4.165374 -0.872259 -2.045362 28 1 1.895292 -0.659769 4.635728 29 1 3.885740 -0.917253 0.863126 30 1 -0.294609 0.038330 1.028515 31 1 3.717870 -2.871265 -2.809595 32 1 2.804081 -1.568196 -3.563598 33 1 4.689703 -1.294148 -1.184532 34 1 2.432426 -2.657695 -0.727166 35 1 1.213511 -2.592784 -2.003512 36 1 3.951806 -1.045109 3.313646 37 1 -0.227972 -0.122462 3.477123 38 1 4.924134 -0.571885 -2.769740 39 8 -4.060358 -0.074740 -2.234653 40 1 -4.014108 -0.704430 -2.957818 41 1 -2.618196 2.032726 -2.552249 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.65709 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. Point Number222 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:07:27 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.648041 -0.354578 -1.056636 2 6 0 1.786514 -0.440330 0.768229 3 6 0 2.978730 -0.740114 1.430687 4 6 0 0.639135 -0.211054 1.525138 5 6 0 3.021104 -0.814790 2.813635 6 6 0 0.677929 -0.296401 2.912043 7 6 0 1.866925 -0.596287 3.557424 8 8 0 -1.449364 -0.230128 -2.346632 9 14 0 -2.681198 0.727632 -1.862884 10 1 0 -0.553582 -0.080981 -1.999939 11 6 0 2.087523 -2.089361 -1.590334 12 6 0 3.298621 0.320526 -1.609634 13 6 0 -2.680040 1.046990 -0.030789 14 6 0 -3.139446 0.085109 0.874052 15 6 0 -2.160719 2.239049 0.477296 16 6 0 -3.077809 0.307197 2.242168 17 6 0 -2.093243 2.466486 1.846138 18 6 0 -2.553477 1.499388 2.728525 19 1 0 -3.554452 -0.844966 0.502125 20 1 0 -1.805351 3.005130 -0.204367 21 1 0 -3.440257 -0.445848 2.930857 22 1 0 -1.686523 3.396115 2.223596 23 1 0 -2.507122 1.675074 3.796329 24 1 0 3.108545 0.980310 -2.457610 25 1 0 3.751792 0.926300 -0.824888 26 6 0 3.212375 -1.921765 -2.613277 27 6 0 4.162324 -0.868797 -2.046072 28 1 0 1.898903 -0.657978 4.637843 29 1 0 3.884476 -0.918723 0.862866 30 1 0 -0.295195 0.038886 1.032926 31 1 0 3.717638 -2.868670 -2.809693 32 1 0 2.800191 -1.567396 -3.562349 33 1 0 4.688814 -1.289700 -1.186078 34 1 0 2.434988 -2.657248 -0.725207 35 1 0 1.214063 -2.595421 -1.999823 36 1 0 3.953581 -1.045166 3.313431 37 1 0 -0.225510 -0.120366 3.481600 38 1 0 4.919387 -0.566849 -2.771576 39 8 0 -4.061352 -0.073891 -2.235765 40 1 0 -4.015513 -0.704141 -2.958469 41 1 0 -2.619788 2.033671 -2.553561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832119 0.000000 3 C 2.847129 1.396459 0.000000 4 C 2.775616 1.393541 2.400527 0.000000 5 C 4.132323 2.418288 1.385611 2.774617 0.000000 6 C 4.085941 2.417771 2.772180 1.390070 2.401850 7 C 4.625568 2.794708 2.404122 2.405423 1.390358 8 O 3.357603 4.496382 5.842622 4.399181 6.852392 9 Si 4.534702 5.314822 6.710936 4.835745 7.534265 10 H 2.410772 3.642517 4.967984 3.723662 6.040476 11 C 1.867471 2.893567 3.426555 3.915613 4.678787 12 C 1.867080 2.918836 3.235868 4.145147 4.575071 13 C 4.663587 4.775003 6.111573 3.875629 6.637772 14 C 5.180822 4.955034 6.198621 3.845685 6.521056 15 C 4.856593 4.779577 6.016502 3.865250 6.452574 16 C 5.801182 5.137405 6.199760 3.820784 6.227533 17 C 5.511960 4.966284 6.014964 3.839030 6.152997 18 C 5.951251 5.142060 6.107787 3.816611 6.036441 19 H 5.453086 5.362877 6.599673 4.362863 6.970074 20 H 4.892844 5.071354 6.291874 4.394375 6.855275 21 H 6.465231 5.656512 6.598522 4.321183 6.472948 22 H 5.995576 5.375722 6.285036 4.348355 6.343629 23 H 6.703442 5.663888 6.443909 4.314478 6.142182 24 H 2.424402 3.764575 4.253888 4.835247 5.569206 25 H 2.473888 2.875416 2.908982 4.062613 4.099287 26 C 2.706723 3.957564 4.219542 5.164744 5.541962 27 C 2.750459 3.707877 3.674957 5.059548 4.992199 28 H 5.708071 3.877359 3.385059 3.387579 2.147478 29 H 3.000731 2.153895 1.083835 3.386981 2.135816 30 H 2.880494 2.152492 3.388751 1.085226 3.859732 31 H 3.698256 4.735779 4.801829 5.943977 6.027056 32 H 3.012802 4.588216 5.064255 5.691428 6.424048 33 H 3.183945 3.600568 3.173939 4.991399 4.359415 34 H 2.455894 2.750562 2.935802 3.777963 4.032565 35 H 2.469680 3.554466 4.280725 4.294310 5.441086 36 H 4.988979 3.397067 2.141990 3.857368 1.082766 37 H 4.915347 3.393081 3.854541 2.140930 3.386577 38 H 3.699699 4.728754 4.631973 6.075269 5.904196 39 O 5.836635 6.584512 7.965518 6.021444 8.729637 40 H 5.984564 6.900825 8.257446 6.481637 9.101835 41 H 5.114576 6.047352 7.410230 5.682882 8.290970 6 7 8 9 10 6 C 0.000000 7 C 1.385699 0.000000 8 O 5.673044 6.781572 0.000000 9 Si 5.927251 7.198467 1.633625 0.000000 10 H 5.068589 6.083475 0.972043 2.280217 0.000000 11 C 5.047084 5.364451 4.066731 5.545307 3.343172 12 C 5.262528 5.439558 4.836295 5.999008 3.892687 13 C 4.662715 6.020840 2.916971 1.859721 3.109934 14 C 4.344111 5.720886 3.650829 2.848447 3.869638 15 C 4.518232 5.809323 3.818040 2.834029 3.755278 16 C 3.862464 5.195823 4.898738 4.145542 4.951553 17 C 4.055748 5.290748 5.026492 4.138375 4.863378 18 C 3.701421 4.961742 5.474259 4.657570 5.371733 19 H 4.901191 6.228003 3.595112 2.971347 3.981107 20 H 5.174824 6.372353 3.896527 2.950387 3.783528 21 H 4.120940 5.346158 5.644650 4.993314 5.725275 22 H 4.438386 5.508663 5.838909 4.980913 5.586769 23 H 3.848795 4.934415 6.518022 5.740613 6.363707 24 H 6.030843 6.340971 4.717204 5.825690 3.840179 25 H 4.990821 5.007559 5.541214 6.519222 4.575106 26 C 6.292408 6.453268 4.966342 6.505121 4.236402 27 C 6.086999 6.061541 5.655907 7.029647 4.781480 28 H 2.144738 1.082652 7.757373 8.071969 7.099842 29 H 3.855951 3.381585 6.262978 7.297142 5.347319 30 H 2.142538 3.383977 3.581324 3.814852 3.046210 31 H 6.970988 7.009211 5.820158 7.401009 5.164323 32 H 6.930886 7.246048 4.617897 6.180692 3.987273 33 H 5.819660 5.562795 6.336151 7.671034 5.441147 34 H 4.678722 4.786562 4.858819 6.239157 4.146522 35 H 5.449712 5.941865 3.578929 5.121962 3.073594 36 H 3.384030 2.148292 7.867174 8.599846 7.033923 37 H 1.082397 2.147215 5.956354 5.942476 5.491489 38 H 7.096945 7.026707 6.391787 7.763394 5.548412 39 O 7.000731 8.305324 2.619004 1.638996 3.515696 40 H 7.527122 8.779041 2.680326 2.242917 3.645830 41 H 6.795366 8.024425 2.556853 1.478696 3.007899 11 12 13 14 15 11 C 0.000000 12 C 2.697163 0.000000 13 C 5.915955 6.226146 0.000000 14 C 6.174359 6.904551 1.398215 0.000000 15 C 6.407634 6.151455 1.396012 2.398912 0.000000 16 C 6.863834 7.449525 2.423190 1.387394 2.772703 17 C 7.074170 6.754236 2.425315 2.776769 1.389248 18 C 7.284953 7.379458 2.799017 2.404707 2.401956 19 H 6.144817 7.265157 2.151300 1.084251 3.384414 20 H 6.559665 5.935689 2.151633 3.386639 1.085279 21 H 7.327937 8.161855 3.402623 2.145425 3.855627 22 H 7.673325 7.000326 3.404073 3.859406 2.147842 23 H 8.018595 8.047726 3.882167 3.386373 3.384383 24 H 3.349259 1.091104 6.277071 7.137138 6.161431 25 H 3.528443 1.090024 6.481791 7.147248 6.194899 26 C 1.529639 2.458172 7.085429 7.518952 7.465531 27 C 2.449954 1.533281 7.385767 7.921673 7.483780 28 H 6.393326 6.476701 6.757940 6.332713 6.494879 29 H 3.258470 2.827052 6.910537 7.095300 6.831147 30 H 4.133796 4.469671 2.799151 2.849060 2.937621 31 H 2.179779 3.433175 7.999061 8.325526 8.452702 32 H 2.160831 2.761481 7.024234 7.595506 7.444352 33 H 2.751290 2.169070 7.816317 8.210717 7.882574 34 H 1.091637 3.224161 6.353511 6.415018 6.822042 35 H 1.089362 3.605604 5.684038 5.864933 6.395105 36 H 5.349713 5.150793 7.717892 7.585455 7.497626 37 H 5.911985 6.207621 4.441207 3.915680 4.282257 38 H 3.425321 2.182756 8.238184 8.869071 8.279862 39 O 6.502873 7.397081 2.833076 3.247485 4.040149 40 H 6.406065 7.507719 3.663503 4.009817 4.889489 41 H 6.331348 6.233252 2.709529 3.976867 3.072298 16 17 18 19 20 16 C 0.000000 17 C 2.405980 0.000000 18 C 1.390247 1.387696 0.000000 19 H 2.140659 3.860986 3.384495 0.000000 20 H 3.857917 2.139530 3.380652 4.287391 0.000000 21 H 1.082930 3.387145 2.147385 2.463956 4.940830 22 H 3.387836 1.082638 2.145725 4.943621 2.462111 23 H 2.147600 2.144965 1.083152 4.277766 4.274003 24 H 7.798203 6.912999 7.695709 7.515796 5.772640 25 H 7.512228 6.608402 7.260274 7.634104 5.965602 26 C 8.252881 8.203214 8.572292 7.526963 7.433352 27 C 8.496558 8.087368 8.573626 8.126654 7.349308 28 H 5.607003 5.787324 5.303151 6.846766 7.112444 29 H 7.202692 6.939711 7.125671 7.448035 6.993550 30 H 3.045850 3.128503 3.179302 3.418435 3.551066 31 H 9.043535 9.160076 9.438150 8.242985 8.473055 32 H 8.470974 8.334844 8.811471 7.577819 7.307192 33 H 8.638483 8.324636 8.692175 8.426105 7.847515 34 H 6.927061 7.305432 7.354635 6.376840 7.093255 35 H 6.696256 7.166072 7.301992 5.662382 6.611104 36 H 7.239954 7.144840 7.011325 8.019606 7.870521 37 H 3.139206 3.585383 2.934307 4.525945 5.084386 38 H 9.479278 8.927563 9.506005 9.088476 8.035651 39 O 4.600487 5.195085 5.421538 2.889212 4.323945 40 H 5.380402 6.068957 6.271761 3.494012 5.121385 41 H 5.117569 4.452182 5.309453 4.300856 2.669411 21 22 23 24 25 21 H 0.000000 22 H 4.282112 0.000000 23 H 2.473477 2.471610 0.000000 24 H 8.599786 7.123375 8.433870 0.000000 25 H 8.228851 6.705856 7.816029 1.755695 0.000000 26 C 8.784832 8.699103 9.313053 2.908102 3.405992 27 C 9.096590 8.404079 9.224231 2.167721 2.209571 28 H 5.609406 5.926174 5.056119 7.381916 5.982020 29 H 7.625741 7.176729 7.495700 3.903071 2.504043 30 H 3.705203 3.824196 3.899504 4.965437 4.540603 31 H 9.489966 9.684342 10.150506 3.912749 4.282805 32 H 9.075395 8.845575 9.634901 2.793982 3.823318 33 H 9.151122 8.615547 9.240983 3.044174 2.432926 34 H 7.264682 7.894649 7.977327 4.084940 3.819126 35 H 7.113014 7.883475 8.104303 4.072406 4.497006 36 H 7.427947 7.261095 7.026634 6.174267 4.588365 37 H 3.277783 4.010334 2.920345 6.899394 5.954853 38 H 10.120080 9.181223 10.164478 2.402379 2.717051 39 O 5.217097 6.129165 6.469982 7.250378 8.002261 40 H 5.922989 7.006431 7.318688 7.337604 8.218365 41 H 6.074539 5.054549 6.361005 5.825167 6.694147 26 27 28 29 30 26 C 0.000000 27 C 1.527372 0.000000 28 H 7.476704 7.059904 0.000000 29 H 3.679862 2.922604 4.273282 0.000000 30 H 5.426048 5.493049 4.277279 4.291338 0.000000 31 H 1.091099 2.186402 7.978769 4.161469 6.270760 32 H 1.093715 2.154656 8.299549 4.602063 5.768718 33 H 2.148551 1.092676 6.488508 2.232209 5.615110 34 H 2.170271 2.815481 5.748632 2.765042 4.220671 35 H 2.196222 3.416960 6.948475 4.258804 4.291270 36 H 6.036860 5.366466 2.475012 2.454798 4.942466 37 H 7.225761 7.097070 2.477711 4.938332 2.454837 38 H 2.185118 1.091179 8.001944 3.795263 6.483286 39 O 7.514271 8.264182 9.116595 8.570382 4.988086 40 H 7.337856 8.230224 9.627378 8.778296 5.506731 41 H 7.047210 7.394519 8.909536 7.917958 4.716544 31 32 33 34 35 31 H 0.000000 32 H 1.761112 0.000000 33 H 2.464235 3.048061 0.000000 34 H 2.456619 3.061132 2.676251 0.000000 35 H 2.645457 2.452372 3.800129 1.766105 0.000000 36 H 6.393238 6.991380 4.565737 4.606032 6.175672 37 H 7.917194 7.801666 6.877873 5.586702 6.184195 38 H 2.596927 2.473339 1.757691 3.837920 4.294197 39 O 8.285703 7.146409 8.896372 7.152479 5.851820 40 H 8.031746 6.896644 8.902221 7.100074 5.643085 41 H 8.016328 6.584945 8.144351 7.134308 6.036020 36 37 38 39 40 36 H 0.000000 37 H 4.283496 0.000000 38 H 6.179715 8.109964 0.000000 39 O 9.796740 6.885065 9.010204 0.000000 40 H 10.146896 7.495292 8.937908 0.960008 0.000000 41 H 9.333275 6.840732 7.978057 2.573115 3.099614 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3488514 0.2044183 0.1429837 Leave Link 202 at Sat Mar 3 13:07:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.0948717690 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027812808 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.0920904882 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3478 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 393.045 Ang**2 GePol: Cavity volume = 495.332 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146671931 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.0774232951 Hartrees. Leave Link 301 at Sat Mar 3 13:07:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41084 LenP2D= 88578. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 13:07:30 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:07:30 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000053 0.000012 Rot= 1.000000 -0.000001 -0.000010 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18681264672 Leave Link 401 at Sat Mar 3 13:07:38 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1994 1765. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2312. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-11 for 1303 1300. E= -1403.72546070860 DIIS: error= 9.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72546070860 IErMin= 1 ErrMin= 9.09D-05 ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.14D-03 OVMax= 6.56D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72547685976 Delta-E= -0.000016151160 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72547685976 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.13D-04 DE=-1.62D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 E= -1403.72547760056 Delta-E= -0.000000740797 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72547760056 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.337D+00 0.706D+00 Coeff: -0.426D-01 0.337D+00 0.706D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=3.54D-05 DE=-7.41D-07 OVMax= 8.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 1.09D+00 8.98D-01 E= -1403.72547766485 Delta-E= -0.000000064289 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72547766485 IErMin= 4 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 7.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.985D-01 0.343D+00 0.753D+00 Coeff: 0.258D-02-0.985D-01 0.343D+00 0.753D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.72D-05 DE=-6.43D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.10D+00 1.06D+00 8.60D-01 E= -1403.72547768761 Delta-E= -0.000000022761 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72547768761 IErMin= 5 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.513D-01 0.104D+00 0.281D+00 0.664D+00 Coeff: 0.263D-02-0.513D-01 0.104D+00 0.281D+00 0.664D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=2.15D-06 DE=-2.28D-08 OVMax= 7.03D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.10D+00 1.07D+00 8.99D-01 9.23D-01 E= -1403.72547768833 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72547768833 IErMin= 6 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-03-0.858D-02-0.333D-02 0.125D-01 0.299D+00 0.700D+00 Coeff: 0.820D-03-0.858D-02-0.333D-02 0.125D-01 0.299D+00 0.700D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.18D-06 DE=-7.24D-10 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.10D+00 1.08D+00 9.05D-01 1.01D+00 CP: 9.44D-01 E= -1403.72547768852 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72547768852 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.400D-02-0.145D-01-0.335D-01 0.110D-01 0.240D+00 Coeff-Com: 0.794D+00 Coeff: -0.745D-04 0.400D-02-0.145D-01-0.335D-01 0.110D-01 0.240D+00 Coeff: 0.794D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=5.20D-07 DE=-1.86D-10 OVMax= 1.63D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1403.72547769 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 KE= 1.398791278074D+03 PE=-6.863076568484D+03 EE= 2.279482389426D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 13:19:28 2018, MaxMem= 3087007744 cpu: 8459.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:19:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.61021555D+02 Leave Link 801 at Sat Mar 3 13:19:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:19:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:19:29 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:19:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:19:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41084 LenP2D= 88578. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Sat Mar 3 13:19:49 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:19:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:23:43 2018, MaxMem= 3087007744 cpu: 2795.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54529281D+00-3.66642819D-01 4.82461915D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000242237 -0.000114222 0.000185877 2 6 -0.000036587 -0.000015916 0.000070345 3 6 -0.000014096 -0.000021440 0.000027239 4 6 -0.000001819 0.000014793 0.000109990 5 6 0.000040244 0.000004808 0.000024908 6 6 0.000053837 0.000042594 0.000108485 7 6 0.000074846 0.000037098 0.000066821 8 8 -0.000018869 0.000052458 -0.000162316 9 14 -0.000039976 0.000038383 -0.000151495 10 1 -0.000020833 -0.000007090 -0.000009147 11 6 0.000002464 -0.000020227 0.000073712 12 6 -0.000151287 0.000055380 0.000021494 13 6 0.000052800 -0.000020620 -0.000057602 14 6 0.000040034 -0.000022551 -0.000063865 15 6 0.000105289 -0.000050217 -0.000047964 16 6 0.000079182 -0.000047248 -0.000061241 17 6 0.000145686 -0.000076046 -0.000046516 18 6 0.000128742 -0.000076721 -0.000052837 19 1 0.000000418 0.000001362 -0.000005297 20 1 0.000009717 -0.000004316 -0.000003612 21 1 0.000005779 -0.000003830 -0.000005471 22 1 0.000015073 -0.000009476 -0.000003854 23 1 0.000012966 -0.000008252 -0.000004800 24 1 -0.000017812 0.000002716 0.000005649 25 1 -0.000013298 0.000005755 0.000001594 26 6 -0.000058817 0.000051170 0.000019175 27 6 -0.000097410 0.000111057 -0.000022361 28 1 0.000009904 0.000004852 0.000003914 29 1 -0.000004785 -0.000003346 0.000000485 30 1 -0.000000663 0.000001306 0.000012253 31 1 -0.000001900 0.000009168 -0.000000579 32 1 -0.000009225 0.000000461 0.000006457 33 1 -0.000004294 0.000013969 -0.000007357 34 1 0.000005296 0.000004258 0.000001206 35 1 0.000005637 -0.000005545 0.000010909 36 1 0.000003859 0.000000142 -0.000001112 37 1 0.000007885 0.000005491 0.000011137 38 1 -0.000016216 0.000012048 -0.000002463 39 8 -0.000041767 0.000034383 -0.000047727 40 1 -0.000003617 0.000001379 -0.000000792 41 1 -0.000004153 0.000002029 -0.000003242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242237 RMS 0.000055395 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:23:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 300 Point Number: 222 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.648041 -0.354578 -1.056636 2 6 1.786514 -0.440330 0.768229 3 6 2.978730 -0.740114 1.430687 4 6 0.639135 -0.211054 1.525138 5 6 3.021104 -0.814790 2.813635 6 6 0.677929 -0.296401 2.912043 7 6 1.866925 -0.596287 3.557424 8 8 -1.449364 -0.230128 -2.346632 9 14 -2.681198 0.727632 -1.862884 10 1 -0.553582 -0.080981 -1.999939 11 6 2.087523 -2.089361 -1.590334 12 6 3.298621 0.320526 -1.609634 13 6 -2.680040 1.046990 -0.030789 14 6 -3.139446 0.085109 0.874052 15 6 -2.160719 2.239049 0.477296 16 6 -3.077809 0.307197 2.242168 17 6 -2.093243 2.466486 1.846138 18 6 -2.553477 1.499388 2.728525 19 1 -3.554452 -0.844966 0.502125 20 1 -1.805351 3.005130 -0.204367 21 1 -3.440257 -0.445848 2.930857 22 1 -1.686523 3.396115 2.223596 23 1 -2.507122 1.675074 3.796329 24 1 3.108545 0.980310 -2.457610 25 1 3.751792 0.926300 -0.824888 26 6 3.212375 -1.921765 -2.613277 27 6 4.162324 -0.868797 -2.046072 28 1 1.898903 -0.657978 4.637843 29 1 3.884476 -0.918723 0.862866 30 1 -0.295195 0.038886 1.032926 31 1 3.717638 -2.868670 -2.809693 32 1 2.800191 -1.567396 -3.562349 33 1 4.688814 -1.289700 -1.186078 34 1 2.434988 -2.657248 -0.725207 35 1 1.214063 -2.595421 -1.999823 36 1 3.953581 -1.045166 3.313431 37 1 -0.225510 -0.120366 3.481600 38 1 4.919387 -0.566849 -2.771576 39 8 -4.061352 -0.073891 -2.235765 40 1 -4.015513 -0.704141 -2.958469 41 1 -2.619788 2.033671 -2.553561 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.77354 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. Point Number223 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:23:43 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.645073 -0.355963 -1.054376 2 6 0 1.785387 -0.440848 0.770380 3 6 0 2.978312 -0.740778 1.431510 4 6 0 0.639060 -0.210601 1.528567 5 6 0 3.022415 -0.814644 2.814438 6 6 0 0.679605 -0.295085 2.915479 7 6 0 1.869267 -0.595130 3.559543 8 8 0 -1.450185 -0.228985 -2.350589 9 14 0 -2.681734 0.728155 -1.864918 10 1 0 -0.555047 -0.082290 -2.001174 11 6 0 2.087561 -2.089947 -1.588043 12 6 0 3.293890 0.322281 -1.608910 13 6 0 -2.678417 1.046308 -0.032594 14 6 0 -3.138196 0.084420 0.872037 15 6 0 -2.157410 2.237518 0.475783 16 6 0 -3.075355 0.305682 2.240243 17 6 0 -2.088708 2.464112 1.844698 18 6 0 -2.549445 1.497053 2.726880 19 1 0 -3.554507 -0.844975 0.499874 20 1 0 -1.801709 3.003600 -0.205706 21 1 0 -3.438137 -0.447352 2.928768 22 1 0 -1.680697 3.393079 2.222395 23 1 0 -2.502251 1.672156 3.794743 24 1 0 3.101731 0.982152 -2.456342 25 1 0 3.746856 0.928452 -0.824353 26 6 0 3.210556 -1.920142 -2.612653 27 6 0 4.159251 -0.865307 -2.046808 28 1 0 1.902566 -0.656196 4.639959 29 1 0 3.883238 -0.920139 0.862601 30 1 0 -0.295775 0.039375 1.037356 31 1 0 3.717404 -2.866039 -2.809834 32 1 0 2.796265 -1.566575 -3.561104 33 1 0 4.687920 -1.285221 -1.187666 34 1 0 2.437595 -2.656791 -0.723258 35 1 0 1.214645 -2.598080 -1.996118 36 1 0 3.955405 -1.045172 3.313204 37 1 0 -0.223017 -0.118333 3.486099 38 1 0 4.914594 -0.561771 -2.773446 39 8 0 -4.062322 -0.073090 -2.236872 40 1 0 -4.016866 -0.703914 -2.959096 41 1 0 -2.621413 2.034608 -2.554877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832111 0.000000 3 C 2.846970 1.396467 0.000000 4 C 2.775750 1.393530 2.400543 0.000000 5 C 4.132213 2.418292 1.385602 2.774656 0.000000 6 C 4.086023 2.417737 2.772158 1.390074 2.401856 7 C 4.625550 2.794686 2.404105 2.405438 1.390367 8 O 3.358112 4.500474 5.846178 4.406035 6.857453 9 Si 4.533602 5.316628 6.712698 4.839904 7.537501 10 H 2.410777 3.645230 4.970065 3.728462 6.043566 11 C 1.867430 2.893613 3.425113 3.917060 4.677841 12 C 1.867116 2.918728 3.236331 4.144376 4.575184 13 C 4.658644 4.773043 6.110307 3.875912 6.638390 14 C 5.175391 4.952566 6.197228 3.845222 6.521838 15 C 4.850403 4.775571 6.013260 3.862886 6.451014 16 C 5.794371 5.132701 6.196452 3.817055 6.226366 17 C 5.504414 4.959996 6.009720 3.833373 6.149327 18 C 5.943530 5.135574 6.102620 3.810328 6.033012 19 H 5.448895 5.361992 6.599737 4.364246 6.972376 20 H 4.887454 5.067960 6.288834 4.392738 6.853643 21 H 6.458545 5.651891 6.595354 4.317423 6.471994 22 H 5.987762 5.368527 6.278586 4.341564 6.338353 23 H 6.695336 5.656447 6.437678 4.306757 6.137354 24 H 2.424440 3.764230 4.254304 4.833933 5.569190 25 H 2.473889 2.874982 2.909623 4.061044 4.099268 26 C 2.706587 3.957818 4.219015 5.165735 5.541736 27 C 2.750535 3.708362 3.675434 5.060009 4.992662 28 H 5.708055 3.877337 3.385045 3.387589 2.147485 29 H 3.000413 2.153882 1.083845 3.386982 2.135841 30 H 2.880716 2.152469 3.388752 1.085215 3.859761 31 H 3.698198 4.736262 4.801249 5.945526 6.026912 32 H 3.012393 4.588126 5.063722 5.691833 6.423713 33 H 3.184369 3.601612 3.174785 4.992594 4.360297 34 H 2.455919 2.750769 2.933684 3.780118 4.031230 35 H 2.469662 3.554280 4.278869 4.295901 5.439681 36 H 4.988827 3.397078 2.141994 3.857406 1.082765 37 H 4.915500 3.393056 3.854514 2.140939 3.386562 38 H 3.699638 4.729192 4.632805 6.075428 5.904975 39 O 5.835466 6.585932 7.967017 6.024984 8.732648 40 H 5.983860 6.902487 8.259013 6.485378 9.104803 41 H 5.115588 6.050215 7.412892 5.687369 8.294612 6 7 8 9 10 6 C 0.000000 7 C 1.385691 0.000000 8 O 5.680832 6.788409 0.000000 9 Si 5.932775 7.203295 1.633618 0.000000 10 H 5.073768 6.087846 0.972051 2.279953 0.000000 11 C 5.048325 5.364679 4.069435 5.546578 3.344359 12 C 5.261723 5.439127 4.833242 5.994860 3.889970 13 C 4.665488 6.023221 2.916853 1.859743 3.107691 14 C 4.346871 5.723562 3.651428 2.848451 3.867272 15 C 4.518279 5.809268 3.817354 2.834074 3.752918 16 C 3.862200 5.196278 4.899265 4.145572 4.948949 17 C 4.052567 5.288215 5.026024 4.138414 4.860762 18 C 3.697850 4.959393 5.474329 4.657608 5.369026 19 H 4.905632 6.232280 3.596214 2.971315 3.979157 20 H 5.174943 6.372129 3.895343 2.950436 3.781612 21 H 4.120577 5.346798 5.645462 4.993334 5.722744 22 H 4.433277 5.504182 5.838208 4.980966 5.584247 23 H 3.842831 4.930119 6.518151 5.740654 6.361001 24 H 6.029468 6.340162 4.711473 5.819171 3.835653 25 H 4.989130 5.006515 5.538800 6.515341 4.573060 26 C 6.293390 6.453736 4.964997 6.503204 4.234544 27 C 6.087478 6.062029 5.653580 7.026470 4.779101 28 H 2.144729 1.082652 7.764742 8.077478 7.104496 29 H 3.855940 3.381599 6.264798 7.297608 5.348043 30 H 2.142563 3.383996 3.589270 3.819740 3.051998 31 H 6.972606 7.010107 5.819702 7.400004 5.163044 32 H 6.931311 7.246147 4.613766 6.176675 3.983438 33 H 5.820890 5.563904 6.335957 7.669690 5.440362 34 H 4.680661 4.787048 4.863875 6.242497 4.149340 35 H 5.451040 5.941861 3.583236 5.124727 3.075879 36 H 3.384033 2.148300 7.871793 8.602862 7.036613 37 H 1.082392 2.147179 5.965326 5.949387 5.497427 38 H 7.097191 7.027224 6.387485 7.758448 5.544662 39 O 7.005846 8.309915 2.619254 1.639014 3.515198 40 H 7.532239 8.783567 2.680240 2.242906 3.645302 41 H 6.800661 8.029188 2.556826 1.478682 3.009604 11 12 13 14 15 11 C 0.000000 12 C 2.697130 0.000000 13 C 5.913549 6.219118 0.000000 14 C 6.171580 6.898073 1.398207 0.000000 15 C 6.403601 6.142536 1.396022 2.398914 0.000000 16 C 6.859338 7.442012 2.423195 1.387406 2.772712 17 C 7.068549 6.744420 2.425314 2.776766 1.389241 18 C 7.279214 7.370463 2.799018 2.404704 2.401961 19 H 6.143475 7.260165 2.151281 1.084249 3.384409 20 H 6.556027 5.926515 2.151645 3.386641 1.085280 21 H 7.323458 8.154939 3.402625 2.145434 3.855635 22 H 7.666993 6.989651 3.404079 3.859403 2.147843 23 H 8.012127 8.038462 3.882168 3.386376 3.384382 24 H 3.349667 1.091098 6.268076 7.128865 6.150761 25 H 3.528061 1.090024 6.474945 7.141014 6.185820 26 C 1.529632 2.458232 7.080715 7.514518 7.459197 27 C 2.449920 1.533288 7.380043 7.916715 7.476042 28 H 6.393581 6.476230 6.761410 6.336800 6.495948 29 H 3.255544 2.828304 6.908227 7.092938 6.827141 30 H 4.136064 4.468608 2.799230 2.847581 2.934771 31 H 2.179789 3.433216 7.995376 8.322297 8.447190 32 H 2.160821 2.761607 7.017812 7.589227 7.436833 33 H 2.751318 2.169062 7.812370 8.207703 7.876249 34 H 1.091645 3.223738 6.353230 6.414721 6.819533 35 H 1.089360 3.605787 5.682686 5.862538 6.392501 36 H 5.348142 5.151188 7.718565 7.586465 7.496233 37 H 5.913793 6.206600 4.445962 3.920804 4.284147 38 H 3.425291 2.182744 8.231160 8.863099 8.270837 39 O 6.504594 7.393545 2.833211 3.247173 4.040557 40 H 6.408190 7.504881 3.663215 4.008879 4.889581 41 H 6.334126 6.230387 2.709594 3.976687 3.072682 16 17 18 19 20 16 C 0.000000 17 C 2.405982 0.000000 18 C 1.390238 1.387706 0.000000 19 H 2.140674 3.860981 3.384494 0.000000 20 H 3.857927 2.139526 3.380659 4.287385 0.000000 21 H 1.082929 3.387150 2.147380 2.463974 4.940839 22 H 3.387832 1.082639 2.145726 4.943616 2.462116 23 H 2.147596 2.144968 1.083153 4.277774 4.274002 24 H 7.789218 6.901869 7.685486 7.508868 5.761539 25 H 7.504810 6.598174 7.251067 7.629452 5.956135 26 C 8.247276 8.195843 8.565363 7.523954 7.426938 27 C 8.490557 8.078728 8.565947 8.123304 7.341058 28 H 5.609237 5.786197 5.302524 6.852414 7.113102 29 H 7.198789 6.934105 7.120237 7.446964 6.989680 30 H 3.040382 3.121820 3.171490 3.419108 3.549601 31 H 9.039064 9.153475 9.432135 8.241332 8.467275 32 H 8.463859 8.326590 8.803476 7.572619 7.299764 33 H 8.634233 8.317176 8.685860 8.424916 7.840504 34 H 6.924681 7.301059 7.350404 6.378402 7.090809 35 H 6.691988 7.161690 7.296931 5.661110 6.609295 36 H 7.239312 7.141630 7.008549 8.022074 7.868903 37 H 3.141302 3.583856 2.932261 4.532590 5.086075 38 H 9.472531 8.917929 9.497590 9.084079 8.025825 39 O 4.600232 5.195359 5.421529 2.888505 4.324583 40 H 5.379485 6.068824 6.271197 3.492585 5.121888 41 H 5.117463 4.452472 5.309529 4.300485 2.670106 21 22 23 24 25 21 H 0.000000 22 H 4.282109 0.000000 23 H 2.473481 2.471599 0.000000 24 H 8.591434 7.111594 8.423584 0.000000 25 H 8.222097 6.694431 7.806439 1.755693 0.000000 26 C 8.779610 8.690935 9.305669 2.908536 3.405895 27 C 9.091278 8.394340 9.216184 2.167757 2.209533 28 H 5.612031 5.922923 5.053516 7.381033 5.980904 29 H 7.622015 7.170096 7.489454 3.904464 2.506332 30 H 3.699835 3.817022 3.890719 4.963647 4.538644 31 H 9.485956 9.676745 10.143952 3.913130 4.282659 32 H 9.068565 8.836868 9.626637 2.794606 3.823427 33 H 9.147669 8.606642 9.234123 3.044094 2.432682 34 H 7.262447 7.889114 7.972088 4.084918 3.818160 35 H 7.108341 7.878632 8.098414 4.073200 4.496838 36 H 7.427626 7.256279 7.022611 6.174662 4.588906 37 H 3.279614 4.006469 2.914794 6.897652 5.952785 38 H 10.114170 9.170449 10.155841 2.402233 2.717230 39 O 5.216657 6.129561 6.469937 7.244677 7.998848 40 H 5.921798 7.006489 7.318067 7.332803 8.215664 41 H 6.074333 5.054970 6.361073 5.819944 6.691274 26 27 28 29 30 26 C 0.000000 27 C 1.527377 0.000000 28 H 7.477216 7.060397 0.000000 29 H 3.678300 2.922986 4.273308 0.000000 30 H 5.427396 5.493430 4.277296 4.291312 0.000000 31 H 1.091099 2.186405 7.979753 4.159424 6.272791 32 H 1.093712 2.154670 8.299694 4.600930 5.769370 33 H 2.148561 1.092677 6.489613 2.232575 5.616270 34 H 2.170238 2.815190 5.749150 2.760578 4.223788 35 H 2.196218 3.416983 6.948501 4.255484 4.294125 36 H 6.036236 5.366901 2.475020 2.454852 4.942494 37 H 7.227081 7.097556 2.477658 4.938316 2.454894 38 H 2.185125 1.091182 8.002486 3.796440 6.483173 39 O 7.513159 8.261840 9.121990 8.570656 4.992003 40 H 7.337224 8.228439 9.632632 8.778597 5.510956 41 H 7.046647 7.392229 8.914734 7.919607 4.721619 31 32 33 34 35 31 H 0.000000 32 H 1.761111 0.000000 33 H 2.464207 3.048069 0.000000 34 H 2.456724 3.061141 2.675975 0.000000 35 H 2.645323 2.452490 3.800109 1.766133 0.000000 36 H 6.392480 6.990821 4.566403 4.603703 6.173506 37 H 7.919316 7.802342 6.879172 5.589392 6.186333 38 H 2.596968 2.473329 1.757685 3.837694 4.294230 39 O 8.285709 7.143130 8.895888 7.156497 5.854906 40 H 8.032185 6.893863 8.902201 7.104419 5.646583 41 H 8.016355 6.582724 8.143517 7.138460 6.040642 36 37 38 39 40 36 H 0.000000 37 H 4.283471 0.000000 38 H 6.180698 8.110091 0.000000 39 O 9.799603 6.891640 9.006205 0.000000 40 H 10.149646 7.501782 8.934520 0.960007 0.000000 41 H 9.336699 6.846959 7.973729 2.572884 3.100030 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3486379 0.2046399 0.1430501 Leave Link 202 at Sat Mar 3 13:23:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.2671504934 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027818434 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.2643686501 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20722 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.56% GePol: Cavity surface area = 393.068 Ang**2 GePol: Cavity volume = 495.358 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146664273 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.2497022227 Hartrees. Leave Link 301 at Sat Mar 3 13:23:44 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41090 LenP2D= 88599. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 13:23:47 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:23:47 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000053 0.000012 Rot= 1.000000 -0.000001 -0.000011 -0.000025 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18680020013 Leave Link 401 at Sat Mar 3 13:23:54 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 2167 1569. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-11 for 1308 1305. E= -1403.72547975976 DIIS: error= 9.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72547975976 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 9.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.14D-03 OVMax= 6.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72549591019 Delta-E= -0.000016150431 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72549591019 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-01 0.110D+01 Coeff: -0.987D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.13D-04 DE=-1.62D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 E= -1403.72549664981 Delta-E= -0.000000739614 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72549664981 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.326D+00 0.715D+00 Coeff: -0.416D-01 0.326D+00 0.715D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=3.38D-05 DE=-7.40D-07 OVMax= 8.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 1.09D+00 9.07D-01 E= -1403.72549671086 Delta-E= -0.000000061053 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72549671086 IErMin= 4 ErrMin= 5.32D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.984D-01 0.352D+00 0.744D+00 Coeff: 0.261D-02-0.984D-01 0.352D+00 0.744D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=1.73D-05 DE=-6.11D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.10D+00 1.07D+00 8.53D-01 E= -1403.72549673369 Delta-E= -0.000000022829 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72549673369 IErMin= 5 ErrMin= 7.91D-07 ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.508D-01 0.106D+00 0.276D+00 0.666D+00 Coeff: 0.261D-02-0.508D-01 0.106D+00 0.276D+00 0.666D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=2.18D-06 DE=-2.28D-08 OVMax= 6.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.10D+00 1.08D+00 8.92D-01 9.24D-01 E= -1403.72549673443 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72549673443 IErMin= 6 ErrMin= 4.47D-07 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03-0.839D-02-0.358D-02 0.117D-01 0.301D+00 0.699D+00 Coeff: 0.807D-03-0.839D-02-0.358D-02 0.117D-01 0.301D+00 0.699D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.18D-06 DE=-7.39D-10 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.10D+00 1.08D+00 8.98D-01 1.01D+00 CP: 9.41D-01 E= -1403.72549673472 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72549673472 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-04 0.404D-02-0.149D-01-0.334D-01 0.107D-01 0.238D+00 Coeff-Com: 0.796D+00 Coeff: -0.779D-04 0.404D-02-0.149D-01-0.334D-01 0.107D-01 0.238D+00 Coeff: 0.796D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=5.22D-07 DE=-2.91D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1403.72549673 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 KE= 1.398791373783D+03 PE=-6.863420307179D+03 EE= 2.279653734439D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 13:35:45 2018, MaxMem= 3087007744 cpu: 8453.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:35:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.61349261D+02 Leave Link 801 at Sat Mar 3 13:35:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:35:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:35:45 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:35:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:35:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41090 LenP2D= 88599. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 13:36:06 2018, MaxMem= 3087007744 cpu: 238.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:36:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:39:59 2018, MaxMem= 3087007744 cpu: 2792.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54579843D+00-3.67492838D-01 4.84783778D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000240947 -0.000114810 0.000185616 2 6 -0.000035995 -0.000016233 0.000070153 3 6 -0.000013293 -0.000020565 0.000027056 4 6 -0.000001250 0.000013281 0.000109869 5 6 0.000041089 0.000005536 0.000024573 6 6 0.000054310 0.000041087 0.000108178 7 6 0.000075683 0.000036583 0.000066399 8 8 -0.000024034 0.000052939 -0.000164232 9 14 -0.000039739 0.000037966 -0.000150230 10 1 -0.000014610 -0.000006484 -0.000005882 11 6 0.000003112 -0.000020310 0.000073196 12 6 -0.000151047 0.000055327 0.000021403 13 6 0.000052082 -0.000020127 -0.000057150 14 6 0.000039468 -0.000022282 -0.000063395 15 6 0.000103532 -0.000049674 -0.000047892 16 6 0.000077898 -0.000046387 -0.000060895 17 6 0.000143239 -0.000074828 -0.000046441 18 6 0.000126416 -0.000075678 -0.000052691 19 1 0.000000464 0.000001446 -0.000005202 20 1 0.000009520 -0.000004283 -0.000003624 21 1 0.000005664 -0.000003747 -0.000005420 22 1 0.000014690 -0.000009539 -0.000003955 23 1 0.000012658 -0.000008115 -0.000004847 24 1 -0.000017802 0.000002742 0.000005651 25 1 -0.000013205 0.000005745 0.000001612 26 6 -0.000058852 0.000051480 0.000018396 27 6 -0.000097372 0.000111276 -0.000023039 28 1 0.000009967 0.000004792 0.000003819 29 1 -0.000004755 -0.000003160 0.000000535 30 1 -0.000000272 0.000000830 0.000012043 31 1 -0.000001889 0.000009146 -0.000000697 32 1 -0.000009244 0.000000494 0.000006429 33 1 -0.000004271 0.000013940 -0.000007478 34 1 0.000005308 0.000004286 0.000001053 35 1 0.000005787 -0.000005516 0.000010877 36 1 0.000003931 0.000000282 -0.000001136 37 1 0.000007993 0.000005203 0.000011008 38 1 -0.000016265 0.000012033 -0.000002450 39 8 -0.000040243 0.000032157 -0.000047205 40 1 -0.000003484 0.000001163 -0.000000755 41 1 -0.000004242 0.000002006 -0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240947 RMS 0.000055118 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:39:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 300 Point Number: 223 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.645073 -0.355963 -1.054376 2 6 1.785387 -0.440848 0.770380 3 6 2.978312 -0.740778 1.431510 4 6 0.639060 -0.210601 1.528567 5 6 3.022415 -0.814644 2.814438 6 6 0.679605 -0.295085 2.915479 7 6 1.869267 -0.595130 3.559543 8 8 -1.450185 -0.228985 -2.350589 9 14 -2.681734 0.728155 -1.864918 10 1 -0.555047 -0.082290 -2.001174 11 6 2.087561 -2.089947 -1.588043 12 6 3.293890 0.322281 -1.608910 13 6 -2.678417 1.046308 -0.032594 14 6 -3.138196 0.084420 0.872037 15 6 -2.157410 2.237518 0.475783 16 6 -3.075355 0.305682 2.240243 17 6 -2.088708 2.464112 1.844698 18 6 -2.549445 1.497053 2.726880 19 1 -3.554507 -0.844975 0.499874 20 1 -1.801709 3.003600 -0.205706 21 1 -3.438137 -0.447352 2.928768 22 1 -1.680697 3.393079 2.222395 23 1 -2.502251 1.672156 3.794743 24 1 3.101731 0.982152 -2.456342 25 1 3.746856 0.928452 -0.824353 26 6 3.210556 -1.920142 -2.612653 27 6 4.159251 -0.865307 -2.046808 28 1 1.902566 -0.656196 4.639959 29 1 3.883238 -0.920139 0.862601 30 1 -0.295775 0.039375 1.037356 31 1 3.717404 -2.866039 -2.809834 32 1 2.796265 -1.566575 -3.561104 33 1 4.687920 -1.285221 -1.187666 34 1 2.437595 -2.656791 -0.723258 35 1 1.214645 -2.598080 -1.996118 36 1 3.955405 -1.045172 3.313204 37 1 -0.223017 -0.118333 3.486099 38 1 4.914594 -0.561771 -2.773446 39 8 -4.062322 -0.073090 -2.236872 40 1 -4.016866 -0.703914 -2.959096 41 1 -2.621413 2.034608 -2.554877 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 25.88999 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. Point Number224 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:39:59 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.642102 -0.357370 -1.052102 2 6 0 1.784278 -0.441384 0.772540 3 6 0 2.977924 -0.741418 1.432334 4 6 0 0.639002 -0.210199 1.532009 5 6 0 3.023765 -0.814471 2.815240 6 6 0 0.681308 -0.293812 2.918925 7 6 0 1.871646 -0.593981 3.561665 8 8 0 -1.450980 -0.227795 -2.354556 9 14 0 -2.682274 0.728676 -1.866950 10 1 0 -0.556511 -0.083641 -2.002286 11 6 0 2.087619 -2.090537 -1.585758 12 6 0 3.289131 0.324044 -1.608186 13 6 0 -2.676803 1.045628 -0.034400 14 6 0 -3.136954 0.083734 0.870024 15 6 0 -2.154134 2.235999 0.474265 16 6 0 -3.072929 0.304182 2.238318 17 6 0 -2.084223 2.461759 1.843249 18 6 0 -2.545461 1.494741 2.725229 19 1 0 -3.554554 -0.844987 0.497630 20 1 0 -1.798106 3.002080 -0.207054 21 1 0 -3.436043 -0.448839 2.926680 22 1 0 -1.674942 3.390070 2.221182 23 1 0 -2.497444 1.669270 3.793149 24 1 0 3.094868 0.984003 -2.455061 25 1 0 3.741896 0.930608 -0.823818 26 6 0 3.208727 -1.918498 -2.612050 27 6 0 4.156156 -0.861790 -2.047569 28 1 0 1.906276 -0.654418 4.642074 29 1 0 3.882033 -0.921498 0.862335 30 1 0 -0.296343 0.039782 1.041798 31 1 0 3.717171 -2.863374 -2.810019 32 1 0 2.792309 -1.565736 -3.559866 33 1 0 4.687019 -1.280710 -1.189294 34 1 0 2.440242 -2.656332 -0.721328 35 1 0 1.215259 -2.600756 -1.992409 36 1 0 3.957275 -1.045122 3.312971 37 1 0 -0.220497 -0.116366 3.490610 38 1 0 4.909759 -0.556651 -2.775346 39 8 0 -4.063270 -0.072335 -2.237975 40 1 0 -4.018160 -0.703773 -2.959684 41 1 0 -2.623096 2.035543 -2.556193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832101 0.000000 3 C 2.846812 1.396474 0.000000 4 C 2.775879 1.393519 2.400559 0.000000 5 C 4.132102 2.418294 1.385592 2.774693 0.000000 6 C 4.086101 2.417703 2.772138 1.390078 2.401862 7 C 4.625530 2.794662 2.404088 2.405453 1.390376 8 O 3.358621 4.504580 5.849747 4.412904 6.862530 9 Si 4.532516 5.318461 6.714484 4.844097 7.540761 10 H 2.410742 3.647867 4.972074 3.733164 6.046573 11 C 1.867389 2.893665 3.423689 3.918499 4.676911 12 C 1.867153 2.918617 3.236793 4.143601 4.575296 13 C 4.653715 4.771121 6.109074 3.876248 6.639043 14 C 5.169963 4.950128 6.195870 3.844797 6.522660 15 C 4.844251 4.771628 6.010069 3.860611 6.449509 16 C 5.787576 5.128043 6.193199 3.813383 6.225263 17 C 5.496913 4.953782 6.004543 3.827818 6.145730 18 C 5.935844 5.129153 6.097522 3.804129 6.029664 19 H 5.444693 5.361119 6.599824 4.365640 6.974707 20 H 4.882116 5.064635 6.285845 4.391193 6.852063 21 H 6.451871 5.647311 6.592242 4.313705 6.471107 22 H 5.980007 5.361418 6.272212 4.334886 6.333160 23 H 6.687270 5.649078 6.431526 4.299122 6.132620 24 H 2.424481 3.763879 4.254715 4.832611 5.569169 25 H 2.473891 2.874542 2.910249 4.059472 4.099238 26 C 2.706449 3.958077 4.218510 5.166720 5.541530 27 C 2.750611 3.708850 3.675928 5.060467 4.993141 28 H 5.708036 3.877314 3.385030 3.387598 2.147492 29 H 3.000100 2.153869 1.083854 3.386984 2.135864 30 H 2.880924 2.152441 3.388749 1.085204 3.859788 31 H 3.698139 4.736754 4.800702 5.947072 6.026803 32 H 3.011976 4.588032 5.063202 5.692223 6.423390 33 H 3.184791 3.602662 3.175654 4.993789 4.361203 34 H 2.455945 2.750987 2.931597 3.782269 4.029921 35 H 2.469646 3.554098 4.277031 4.297483 5.438290 36 H 4.988676 3.397087 2.141998 3.857441 1.082763 37 H 4.915648 3.393031 3.854489 2.140949 3.386548 38 H 3.699576 4.729632 4.633649 6.075583 5.905768 39 O 5.834279 6.587353 7.968517 6.028528 8.735663 40 H 5.983095 6.904102 8.260534 6.489074 9.107727 41 H 5.116663 6.053146 7.415611 5.691927 8.298308 6 7 8 9 10 6 C 0.000000 7 C 1.385684 0.000000 8 O 5.688638 6.795263 0.000000 9 Si 5.938329 7.208153 1.633610 0.000000 10 H 5.078847 6.092122 0.972085 2.279703 0.000000 11 C 5.049564 5.364913 4.072167 5.547875 3.345527 12 C 5.260915 5.438695 4.830140 5.990690 3.887220 13 C 4.668312 6.025644 2.916740 1.859766 3.105393 14 C 4.349673 5.726282 3.652050 2.848457 3.864824 15 C 4.518410 5.809279 3.816665 2.834121 3.750525 16 C 3.862009 5.196803 4.899817 4.145604 4.946261 17 C 4.049495 5.285774 5.025561 4.138456 4.858098 18 C 3.694385 4.957138 5.474416 4.657647 5.366248 19 H 4.910091 6.236583 3.597348 2.971284 3.977122 20 H 5.175147 6.371969 3.894144 2.950487 3.779695 21 H 4.120276 5.347507 5.646307 4.993355 5.720121 22 H 4.428289 5.499804 5.837507 4.981020 5.581689 23 H 3.836981 4.925935 6.518299 5.740696 6.358222 24 H 6.028085 6.339345 4.705666 5.812610 3.831114 25 H 4.987437 5.005464 5.536336 6.511441 4.570972 26 C 6.294373 6.454215 4.963633 6.501277 4.232674 27 C 6.087958 6.062525 5.651210 7.023271 4.776693 28 H 2.144721 1.082652 7.772130 8.083015 7.109053 29 H 3.855929 3.381613 6.266629 7.298095 5.348713 30 H 2.142589 3.384015 3.597222 3.824664 3.057674 31 H 6.974232 7.011024 5.819236 7.398993 5.161754 32 H 6.931727 7.246249 4.609594 6.172629 3.979605 33 H 5.822126 5.565028 6.335732 7.668333 5.439534 34 H 4.682605 4.787549 4.868967 6.245871 4.152123 35 H 5.452366 5.941862 3.587607 5.127536 3.078171 36 H 3.384036 2.148307 7.876426 8.605901 7.039223 37 H 1.082388 2.147144 5.974318 5.956332 5.503262 38 H 7.097437 7.027748 6.383119 7.753465 5.540890 39 O 7.010969 8.314516 2.619507 1.639033 3.514689 40 H 7.537314 8.788052 2.680139 2.242893 3.644748 41 H 6.806019 8.034008 2.556797 1.478668 3.011399 11 12 13 14 15 11 C 0.000000 12 C 2.697098 0.000000 13 C 5.911173 6.212074 0.000000 14 C 6.168832 6.891578 1.398198 0.000000 15 C 6.399616 6.133621 1.396032 2.398917 0.000000 16 C 6.854889 7.434501 2.423201 1.387417 2.772722 17 C 7.062986 6.734625 2.425313 2.776763 1.389235 18 C 7.273532 7.361487 2.799018 2.404702 2.401966 19 H 6.142152 7.255145 2.151262 1.084247 3.384405 20 H 6.552438 5.917350 2.151656 3.386643 1.085280 21 H 7.319025 8.148026 3.402627 2.145443 3.855643 22 H 7.660726 6.979012 3.404084 3.859400 2.147842 23 H 8.005723 8.029229 3.882168 3.386378 3.384381 24 H 3.350081 1.091092 6.259041 7.120553 6.140071 25 H 3.527677 1.090023 6.468084 7.134765 6.176750 26 C 1.529626 2.458292 7.076001 7.510089 7.452883 27 C 2.449885 1.533295 7.374309 7.911752 7.468314 28 H 6.393842 6.475758 6.764923 6.340931 6.497082 29 H 3.252650 2.829556 6.905943 7.090608 6.823173 30 H 4.138307 4.467533 2.799378 2.846139 2.932039 31 H 2.179800 3.433257 7.991699 8.319085 8.441703 32 H 2.160811 2.761730 7.011371 7.582930 7.429314 33 H 2.751342 2.169054 7.808425 8.204697 7.869946 34 H 1.091653 3.223317 6.352994 6.414474 6.817084 35 H 1.089358 3.605971 5.681379 5.860185 6.389952 36 H 5.346592 5.151584 7.719269 7.587515 7.494886 37 H 5.915595 6.205576 4.450772 3.925970 4.286130 38 H 3.425259 2.182733 8.224112 8.857110 8.261807 39 O 6.506302 7.389963 2.833351 3.246856 4.040972 40 H 6.410252 7.501963 3.662913 4.007911 4.889668 41 H 6.336965 6.227550 2.709660 3.976502 3.073074 16 17 18 19 20 16 C 0.000000 17 C 2.405984 0.000000 18 C 1.390228 1.387715 0.000000 19 H 2.140689 3.860976 3.384493 0.000000 20 H 3.857937 2.139522 3.380665 4.287379 0.000000 21 H 1.082928 3.387155 2.147375 2.463993 4.940847 22 H 3.387827 1.082639 2.145726 4.943611 2.462121 23 H 2.147591 2.144971 1.083152 4.277782 4.274001 24 H 7.780212 6.890735 7.675258 7.501894 5.750424 25 H 7.497395 6.587969 7.241881 7.624772 5.946682 26 C 8.241698 8.188508 8.558471 7.520939 7.420544 27 C 8.484574 8.070117 8.558301 8.119937 7.332819 28 H 5.611545 5.785159 5.301994 6.858090 7.113823 29 H 7.194937 6.928552 7.114862 7.445918 6.985846 30 H 3.034962 3.115255 3.163760 3.419777 3.548259 31 H 9.034632 9.146919 9.426171 8.239685 8.461517 32 H 8.456746 8.318350 8.795495 7.567392 7.292339 33 H 8.630017 8.309761 8.679596 8.423722 7.833514 34 H 6.922370 7.296760 7.346251 6.380001 7.088421 35 H 6.687770 7.157368 7.291929 5.659871 6.607544 36 H 7.238733 7.138487 7.005849 8.024573 7.867327 37 H 3.143480 3.582458 2.930347 4.539247 5.087857 38 H 9.465790 8.908312 9.489197 9.079654 8.015994 39 O 4.599972 5.195638 5.421519 2.887788 4.325233 40 H 5.378537 6.068680 6.270609 3.491116 5.122398 41 H 5.117353 4.452767 5.309606 4.300105 2.670816 21 22 23 24 25 21 H 0.000000 22 H 4.282106 0.000000 23 H 2.473483 2.471587 0.000000 24 H 8.583064 7.099824 8.413304 0.000000 25 H 8.215347 6.683047 7.796882 1.755691 0.000000 26 C 8.774418 8.682814 9.298336 2.908973 3.405796 27 C 9.085988 8.384644 9.208184 2.167795 2.209495 28 H 5.614732 5.919774 5.051035 7.380143 5.979782 29 H 7.618344 7.163523 7.483280 3.905852 2.508595 30 H 3.694489 3.809976 3.882011 4.961844 4.536681 31 H 9.481992 9.669200 10.137462 3.913511 4.282512 32 H 9.061739 8.828186 9.618398 2.795229 3.823534 33 H 9.144255 8.597796 9.227331 3.044017 2.432439 34 H 7.260284 7.883660 7.966937 4.084900 3.817191 35 H 7.103717 7.873856 8.092587 4.074000 4.496669 36 H 7.427376 7.251538 7.018682 6.175053 4.589435 37 H 3.281508 4.002744 2.909384 6.895902 5.950715 38 H 10.108271 9.159705 10.147242 2.402088 2.717408 39 O 5.216209 6.129963 6.469889 7.238917 7.995396 40 H 5.920569 7.006540 7.317422 7.327919 8.212892 41 H 6.074120 5.055399 6.361139 5.814730 6.688432 26 27 28 29 30 26 C 0.000000 27 C 1.527381 0.000000 28 H 7.477740 7.060899 0.000000 29 H 3.676779 2.923397 4.273333 0.000000 30 H 5.428718 5.493794 4.277316 4.291281 0.000000 31 H 1.091099 2.186408 7.980759 4.157433 6.274799 32 H 1.093710 2.154684 8.299842 4.599826 5.769989 33 H 2.148570 1.092678 6.490735 2.232985 5.617417 34 H 2.170207 2.814899 5.749684 2.756157 4.226883 35 H 2.196212 3.417005 6.948533 4.252194 4.296952 36 H 6.035642 5.367360 2.475028 2.454905 4.942520 37 H 7.228397 7.098041 2.477606 4.938301 2.454957 38 H 2.185132 1.091186 8.003037 3.797639 6.483041 39 O 7.512003 8.259447 9.127397 8.570930 4.995921 40 H 7.336505 8.226565 9.637847 8.778854 5.515129 41 H 7.046114 7.389959 8.919986 7.921308 4.726773 31 32 33 34 35 31 H 0.000000 32 H 1.761109 0.000000 33 H 2.464179 3.048077 0.000000 34 H 2.456836 3.061151 2.675693 0.000000 35 H 2.645187 2.452605 3.800083 1.766160 0.000000 36 H 6.391767 6.990284 4.567102 4.601407 6.171361 37 H 7.921439 7.803005 6.880473 5.592082 6.188464 38 H 2.597006 2.473321 1.757679 3.837468 4.294262 39 O 8.285674 7.139790 8.895362 7.160512 5.857993 40 H 8.032535 6.890986 8.902094 7.108704 5.650030 41 H 8.016408 6.580515 8.142710 7.142676 6.045336 36 37 38 39 40 36 H 0.000000 37 H 4.283447 0.000000 38 H 6.181701 8.110215 0.000000 39 O 9.802472 6.898227 9.002143 0.000000 40 H 10.152353 7.508235 8.931034 0.960007 0.000000 41 H 9.340174 6.853250 7.969404 2.572647 3.100461 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3484249 0.2048597 0.1431158 Leave Link 202 at Sat Mar 3 13:40:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.4367453767 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027824086 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.4339629681 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.95D-09 GePol: Maximum weight of points = 0.20713 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 393.097 Ang**2 GePol: Cavity volume = 495.386 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146658083 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.4192971598 Hartrees. Leave Link 301 at Sat Mar 3 13:40:00 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41094 LenP2D= 88609. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 13:40:03 2018, MaxMem= 3087007744 cpu: 31.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:40:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000013 0.000053 0.000012 Rot= 1.000000 -0.000001 -0.000011 -0.000027 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18678797099 Leave Link 401 at Sat Mar 3 13:40:10 2018, MaxMem= 3087007744 cpu: 86.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 7.75D-15 for 1327 1137. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3409. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-12 for 1330 1306. E= -1403.72549851147 DIIS: error= 9.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72549851147 IErMin= 1 ErrMin= 9.00D-05 ErrMax= 9.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.13D-03 OVMax= 6.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72551481576 Delta-E= -0.000016304284 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72551481576 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-01 0.110D+01 Coeff: -0.986D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.12D-04 DE=-1.63D-05 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.09D+00 E= -1403.72551555738 Delta-E= -0.000000741629 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72551555738 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.341D+00 0.702D+00 Coeff: -0.430D-01 0.341D+00 0.702D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=3.54D-05 DE=-7.42D-07 OVMax= 8.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.10D+00 8.96D-01 E= -1403.72551562297 Delta-E= -0.000000065582 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72551562297 IErMin= 4 ErrMin= 5.55D-06 ErrMax= 5.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 7.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.977D-01 0.340D+00 0.755D+00 Coeff: 0.254D-02-0.977D-01 0.340D+00 0.755D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.73D-05 DE=-6.56D-08 OVMax= 2.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.10D+00 1.06D+00 8.62D-01 E= -1403.72551564590 Delta-E= -0.000000022933 Rises=F Damp=F DIIS: error= 8.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72551564590 IErMin= 5 ErrMin= 8.26D-07 ErrMax= 8.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.516D-01 0.105D+00 0.286D+00 0.658D+00 Coeff: 0.264D-02-0.516D-01 0.105D+00 0.286D+00 0.658D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=2.15D-06 DE=-2.29D-08 OVMax= 7.32D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.10D+00 1.07D+00 9.01D-01 9.22D-01 E= -1403.72551564660 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72551564660 IErMin= 6 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 8.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-03-0.859D-02-0.309D-02 0.127D-01 0.295D+00 0.703D+00 Coeff: 0.819D-03-0.859D-02-0.309D-02 0.127D-01 0.295D+00 0.703D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.19D-06 DE=-7.03D-10 OVMax= 4.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.10D+00 1.07D+00 9.07D-01 1.01D+00 CP: 9.43D-01 E= -1403.72551564681 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72551564681 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.394D-02-0.143D-01-0.335D-01 0.111D-01 0.239D+00 Coeff-Com: 0.794D+00 Coeff: -0.718D-04 0.394D-02-0.143D-01-0.335D-01 0.111D-01 0.239D+00 Coeff: 0.794D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=5.27D-07 DE=-2.02D-10 OVMax= 1.66D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1403.72551565 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 KE= 1.398791432990D+03 PE=-6.863758618569D+03 EE= 2.279822372773D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 13:52:00 2018, MaxMem= 3087007744 cpu: 8454.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.61673275D+02 Leave Link 801 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:52:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41094 LenP2D= 88609. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 13:52:22 2018, MaxMem= 3087007744 cpu: 241.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:52:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:56:14 2018, MaxMem= 3087007744 cpu: 2789.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54638501D+00-3.68406320D-01 4.87213760D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000239392 -0.000115904 0.000185408 2 6 -0.000035323 -0.000016645 0.000069941 3 6 -0.000012215 -0.000019737 0.000026939 4 6 -0.000000669 0.000011542 0.000109595 5 6 0.000041931 0.000006349 0.000024436 6 6 0.000054792 0.000039438 0.000107684 7 6 0.000076373 0.000036077 0.000066056 8 8 -0.000007942 0.000056362 -0.000156254 9 14 -0.000039715 0.000037472 -0.000149190 10 1 -0.000028637 -0.000007934 -0.000012490 11 6 0.000003874 -0.000020164 0.000072372 12 6 -0.000151024 0.000055221 0.000021192 13 6 0.000051465 -0.000020009 -0.000056956 14 6 0.000039024 -0.000022097 -0.000063055 15 6 0.000101769 -0.000049091 -0.000047878 16 6 0.000076474 -0.000045575 -0.000060390 17 6 0.000140418 -0.000073562 -0.000046262 18 6 0.000123868 -0.000074434 -0.000052579 19 1 0.000000522 0.000001531 -0.000005147 20 1 0.000009391 -0.000004256 -0.000003639 21 1 0.000005586 -0.000003664 -0.000005380 22 1 0.000014497 -0.000009367 -0.000003928 23 1 0.000012377 -0.000007792 -0.000004595 24 1 -0.000017866 0.000002692 0.000005740 25 1 -0.000013241 0.000005736 0.000001614 26 6 -0.000058755 0.000051782 0.000017617 27 6 -0.000097389 0.000111370 -0.000023619 28 1 0.000010051 0.000004768 0.000003787 29 1 -0.000004649 -0.000003055 0.000000621 30 1 -0.000000018 0.000000392 0.000011671 31 1 -0.000001904 0.000009224 -0.000000801 32 1 -0.000009275 0.000000509 0.000006457 33 1 -0.000004223 0.000013997 -0.000007613 34 1 0.000005418 0.000004229 0.000001080 35 1 0.000005735 -0.000005691 0.000010776 36 1 0.000004056 0.000000424 -0.000001137 37 1 0.000008043 0.000004818 0.000010901 38 1 -0.000016361 0.000012086 -0.000002485 39 8 -0.000039518 0.000029824 -0.000046992 40 1 -0.000003248 0.000001211 -0.000000300 41 1 -0.000004299 0.000001922 -0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239392 RMS 0.000054648 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:56:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 300 Point Number: 224 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.642102 -0.357370 -1.052102 2 6 1.784278 -0.441384 0.772540 3 6 2.977924 -0.741418 1.432334 4 6 0.639002 -0.210199 1.532009 5 6 3.023765 -0.814471 2.815240 6 6 0.681308 -0.293812 2.918925 7 6 1.871646 -0.593981 3.561665 8 8 -1.450980 -0.227795 -2.354556 9 14 -2.682274 0.728676 -1.866950 10 1 -0.556511 -0.083641 -2.002286 11 6 2.087619 -2.090537 -1.585758 12 6 3.289131 0.324044 -1.608186 13 6 -2.676803 1.045628 -0.034400 14 6 -3.136954 0.083734 0.870024 15 6 -2.154134 2.235999 0.474265 16 6 -3.072929 0.304182 2.238318 17 6 -2.084223 2.461759 1.843249 18 6 -2.545461 1.494741 2.725229 19 1 -3.554554 -0.844987 0.497630 20 1 -1.798106 3.002080 -0.207054 21 1 -3.436043 -0.448839 2.926680 22 1 -1.674942 3.390070 2.221182 23 1 -2.497444 1.669270 3.793149 24 1 3.094868 0.984003 -2.455061 25 1 3.741896 0.930608 -0.823818 26 6 3.208727 -1.918498 -2.612050 27 6 4.156156 -0.861790 -2.047569 28 1 1.906276 -0.654418 4.642074 29 1 3.882033 -0.921498 0.862335 30 1 -0.296343 0.039782 1.041798 31 1 3.717171 -2.863374 -2.810019 32 1 2.792309 -1.565736 -3.559866 33 1 4.687019 -1.280710 -1.189294 34 1 2.440242 -2.656332 -0.721328 35 1 1.215259 -2.600756 -1.992409 36 1 3.957275 -1.045122 3.312971 37 1 -0.220497 -0.116366 3.490610 38 1 4.909759 -0.556651 -2.775346 39 8 -4.063270 -0.072335 -2.237975 40 1 -4.018160 -0.703773 -2.959684 41 1 -2.623096 2.035543 -2.556193 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 26.00645 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. Point Number225 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:56:15 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.639128 -0.358796 -1.049818 2 6 0 1.783184 -0.441939 0.774708 3 6 0 2.977563 -0.742038 1.433160 4 6 0 0.638958 -0.209855 1.535463 5 6 0 3.025152 -0.814271 2.816041 6 6 0 0.683036 -0.292587 2.922380 7 6 0 1.874063 -0.592837 3.563791 8 8 0 -1.451748 -0.226579 -2.358499 9 14 0 -2.682814 0.729195 -1.868979 10 1 0 -0.557960 -0.084859 -2.003565 11 6 0 2.087701 -2.091131 -1.583472 12 6 0 3.284343 0.325816 -1.607457 13 6 0 -2.675203 1.044952 -0.036209 14 6 0 -3.135720 0.083054 0.868009 15 6 0 -2.150888 2.234491 0.472739 16 6 0 -3.070529 0.302696 2.236390 17 6 0 -2.079785 2.459426 1.841790 18 6 0 -2.541524 1.492451 2.723570 19 1 0 -3.554595 -0.845000 0.495388 20 1 0 -1.794532 3.000570 -0.208412 21 1 0 -3.433972 -0.450311 2.924591 22 1 0 -1.669240 3.387086 2.219955 23 1 0 -2.492696 1.666416 3.791546 24 1 0 3.087953 0.985872 -2.453758 25 1 0 3.736908 0.932768 -0.823274 26 6 0 3.206889 -1.916829 -2.611467 27 6 0 4.153039 -0.858239 -2.048359 28 1 0 1.910034 -0.652638 4.644192 29 1 0 3.880857 -0.922807 0.862070 30 1 0 -0.296903 0.040091 1.046247 31 1 0 3.716938 -2.860669 -2.810250 32 1 0 2.788315 -1.564874 -3.558631 33 1 0 4.686121 -1.276161 -1.190973 34 1 0 2.442943 -2.655861 -0.719408 35 1 0 1.215909 -2.603458 -1.988682 36 1 0 3.959192 -1.045014 3.312730 37 1 0 -0.217952 -0.114478 3.495137 38 1 0 4.904873 -0.551478 -2.777289 39 8 0 -4.064194 -0.071625 -2.239073 40 1 0 -4.019406 -0.703685 -2.960255 41 1 0 -2.624799 2.036470 -2.557515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832092 0.000000 3 C 2.846659 1.396481 0.000000 4 C 2.776005 1.393508 2.400575 0.000000 5 C 4.131995 2.418296 1.385583 2.774729 0.000000 6 C 4.086179 2.417669 2.772118 1.390081 2.401868 7 C 4.625511 2.794639 2.404071 2.405467 1.390384 8 O 3.359113 4.508675 5.853305 4.419760 6.867596 9 Si 4.531438 5.320317 6.716288 4.848321 7.544043 10 H 2.410782 3.650653 4.974223 3.738042 6.049739 11 C 1.867348 2.893714 3.422276 3.919925 4.675992 12 C 1.867187 2.918500 3.237249 4.142820 4.575403 13 C 4.648803 4.769240 6.107876 3.876643 6.639736 14 C 5.164539 4.947720 6.194546 3.844410 6.523524 15 C 4.838133 4.767744 6.006925 3.858426 6.448055 16 C 5.780796 5.123428 6.189997 3.809763 6.224222 17 C 5.489452 4.947637 5.999427 3.822363 6.142202 18 C 5.928189 5.122795 6.092489 3.798014 6.026392 19 H 5.440479 5.360258 6.599933 4.367042 6.977066 20 H 4.876815 5.061368 6.282895 4.389738 6.850525 21 H 6.445204 5.642764 6.589178 4.310018 6.470281 22 H 5.972298 5.354381 6.265899 4.328312 6.328036 23 H 6.679241 5.641775 6.425447 4.291568 6.127975 24 H 2.424515 3.763517 4.255113 4.831275 5.569132 25 H 2.473892 2.874092 2.910855 4.057896 4.099189 26 C 2.706306 3.958336 4.218025 5.167694 5.541345 27 C 2.750687 3.709344 3.676442 5.060924 4.993641 28 H 5.708020 3.877291 3.385017 3.387608 2.147499 29 H 2.999796 2.153857 1.083864 3.386985 2.135887 30 H 2.881113 2.152405 3.388740 1.085192 3.859813 31 H 3.698078 4.737255 4.800187 5.948613 6.026728 32 H 3.011543 4.587930 5.062692 5.692592 6.423078 33 H 3.185224 3.603730 3.176559 4.994996 4.362145 34 H 2.455972 2.751203 2.929520 3.784409 4.028625 35 H 2.469633 3.553912 4.275198 4.299047 5.436903 36 H 4.988529 3.397097 2.142002 3.857476 1.082762 37 H 4.915796 3.393008 3.854465 2.140961 3.386534 38 H 3.699510 4.730077 4.634514 6.075736 5.906585 39 O 5.833067 6.588766 7.970013 6.032070 8.738680 40 H 5.982284 6.905687 8.262031 6.492743 9.110633 41 H 5.117765 6.056116 7.418359 5.696539 8.302034 6 7 8 9 10 6 C 0.000000 7 C 1.385678 0.000000 8 O 5.696433 6.802109 0.000000 9 Si 5.943914 7.213036 1.633603 0.000000 10 H 5.084109 6.096575 0.972070 2.279430 0.000000 11 C 5.050797 5.365150 4.074914 5.549195 3.346809 12 C 5.260100 5.438255 4.826983 5.986491 3.884437 13 C 4.671192 6.028116 2.916619 1.859787 3.103173 14 C 4.352522 5.729048 3.652668 2.848460 3.862509 15 C 4.518627 5.809356 3.815962 2.834167 3.748184 16 C 3.861890 5.197399 4.900366 4.145634 4.943725 17 C 4.046533 5.283419 5.025085 4.138497 4.855522 18 C 3.691026 4.954978 5.474496 4.657686 5.363603 19 H 4.914568 6.240915 3.598483 2.971249 3.975223 20 H 5.175431 6.371867 3.892925 2.950538 3.777771 21 H 4.120029 5.348283 5.647151 4.993375 5.717668 22 H 4.423414 5.495514 5.836790 4.981074 5.579199 23 H 3.831242 4.921858 6.518440 5.740738 6.355587 24 H 6.026686 6.338512 4.699787 5.805997 3.826463 25 H 4.985735 5.004398 5.533819 6.507517 4.568867 26 C 6.295353 6.454703 4.962241 6.499334 4.230810 27 C 6.088443 6.063035 5.648789 7.020043 4.774268 28 H 2.144714 1.082653 7.779511 8.088579 7.113793 29 H 3.855919 3.381626 6.268451 7.298597 5.349497 30 H 2.142623 3.384039 3.605146 3.829619 3.063514 31 H 6.975862 7.011964 5.818748 7.397969 5.160486 32 H 6.932129 7.246350 4.605375 6.168543 3.975705 33 H 5.823382 5.566181 6.335470 7.666965 5.438740 34 H 4.684545 4.788056 4.874079 6.249280 4.155061 35 H 5.453678 5.941861 3.592035 5.130394 3.080613 36 H 3.384038 2.148315 7.881050 8.608959 7.041986 37 H 1.082383 2.147107 5.983300 5.963310 5.509284 38 H 7.097687 7.028286 6.378681 7.748429 5.537051 39 O 7.016097 8.319122 2.619761 1.639052 3.514159 40 H 7.542371 8.792522 2.680039 2.242879 3.644147 41 H 6.811426 8.038868 2.556765 1.478653 3.013091 11 12 13 14 15 11 C 0.000000 12 C 2.697065 0.000000 13 C 5.908832 6.205012 0.000000 14 C 6.166114 6.885062 1.398189 0.000000 15 C 6.395674 6.124704 1.396043 2.398919 0.000000 16 C 6.850481 7.426984 2.423207 1.387429 2.772731 17 C 7.057473 6.724840 2.425312 2.776760 1.389228 18 C 7.267902 7.352521 2.799019 2.404700 2.401970 19 H 6.140848 7.250093 2.151242 1.084245 3.384401 20 H 6.548889 5.908182 2.151669 3.386646 1.085281 21 H 7.314629 8.141106 3.402628 2.145452 3.855651 22 H 7.654510 6.968389 3.404090 3.859398 2.147842 23 H 7.999376 8.020014 3.882169 3.386382 3.384379 24 H 3.350500 1.091086 6.249960 7.112195 6.129346 25 H 3.527286 1.090022 6.461210 7.128497 6.167680 26 C 1.529620 2.458352 7.071288 7.505663 7.446580 27 C 2.449850 1.533301 7.368567 7.906784 7.460590 28 H 6.394109 6.475277 6.768484 6.345111 6.498279 29 H 3.249779 2.830805 6.903688 7.088310 6.819242 30 H 4.140515 4.466442 2.799602 2.844731 2.929430 31 H 2.179813 3.433298 7.988032 8.315889 8.436234 32 H 2.160800 2.761852 7.004904 7.576608 7.421781 33 H 2.751366 2.169048 7.804495 8.201711 7.863670 34 H 1.091661 3.222884 6.352811 6.414283 6.814693 35 H 1.089356 3.606162 5.680123 5.857875 6.387461 36 H 5.345057 5.151975 7.720010 7.588608 7.493583 37 H 5.917387 6.204547 4.455644 3.931182 4.288215 38 H 3.425228 2.182720 8.217035 8.851099 8.252761 39 O 6.507998 7.386332 2.833487 3.246528 4.041389 40 H 6.412277 7.498979 3.662603 4.006927 4.889753 41 H 6.339835 6.224701 2.709729 3.976316 3.073473 16 17 18 19 20 16 C 0.000000 17 C 2.405986 0.000000 18 C 1.390219 1.387725 0.000000 19 H 2.140704 3.860971 3.384493 0.000000 20 H 3.857947 2.139518 3.380672 4.287373 0.000000 21 H 1.082927 3.387160 2.147371 2.464013 4.940856 22 H 3.387823 1.082640 2.145728 4.943607 2.462125 23 H 2.147588 2.144973 1.083153 4.277792 4.273999 24 H 7.771172 6.879579 7.665009 7.494865 5.739272 25 H 7.489975 6.577778 7.232707 7.620062 5.937229 26 C 8.236139 8.181200 8.551612 7.517914 7.414155 27 C 8.478607 8.061529 8.550686 8.116554 7.324576 28 H 5.613927 5.784207 5.301562 6.863801 7.114598 29 H 7.191132 6.923049 7.109545 7.444895 6.982039 30 H 3.029588 3.108816 3.156119 3.420438 3.547041 31 H 9.030236 9.140398 9.420253 8.238044 8.455766 32 H 8.449623 8.310110 8.787518 7.562129 7.284897 33 H 8.625846 8.302394 8.673391 8.422536 7.826539 34 H 6.920128 7.292528 7.342173 6.381647 7.086080 35 H 6.683600 7.153105 7.286981 5.658665 6.605849 36 H 7.238218 7.135405 7.003224 8.027106 7.865783 37 H 3.145738 3.581195 2.928570 4.545915 5.089735 38 H 9.459050 8.898701 9.480819 9.075195 8.006135 39 O 4.599702 5.195916 5.421502 2.887053 4.325890 40 H 5.377573 6.068529 6.270010 3.489626 5.122910 41 H 5.117243 4.453068 5.309685 4.299721 2.671538 21 22 23 24 25 21 H 0.000000 22 H 4.282103 0.000000 23 H 2.473489 2.471575 0.000000 24 H 8.574659 7.088039 8.403012 0.000000 25 H 8.208589 6.671683 7.787347 1.755688 0.000000 26 C 8.769245 8.674721 9.291044 2.909414 3.405695 27 C 9.080715 8.374975 9.200227 2.167833 2.209458 28 H 5.617505 5.916713 5.048668 7.379234 5.978642 29 H 7.614721 7.156997 7.477171 3.907233 2.510830 30 H 3.689157 3.803061 3.873385 4.960018 4.534712 31 H 9.478067 9.661693 10.131030 3.913897 4.282363 32 H 9.054903 8.819509 9.610172 2.795860 3.823639 33 H 9.140887 8.588999 9.220611 3.043938 2.432195 34 H 7.258190 7.878268 7.961867 4.084878 3.816201 35 H 7.099133 7.869137 8.086817 4.074818 4.496500 36 H 7.427193 7.246855 7.014840 6.175431 4.589942 37 H 3.283457 3.999159 2.904118 6.894137 5.948640 38 H 10.102377 9.148972 10.138672 2.401940 2.717592 39 O 5.215746 6.130368 6.469834 7.233090 7.991901 40 H 5.919320 7.006587 7.316765 7.322957 8.210060 41 H 6.073906 5.055836 6.361208 5.809480 6.685587 26 27 28 29 30 26 C 0.000000 27 C 1.527385 0.000000 28 H 7.478276 7.061415 0.000000 29 H 3.675292 2.923842 4.273357 0.000000 30 H 5.430006 5.494139 4.277342 4.291244 0.000000 31 H 1.091100 2.186410 7.981792 4.155492 6.276774 32 H 1.093707 2.154698 8.299991 4.598749 5.770561 33 H 2.148578 1.092679 6.491886 2.233449 5.618558 34 H 2.170177 2.814602 5.750226 2.751753 4.229947 35 H 2.196207 3.417029 6.948563 4.248920 4.299737 36 H 6.035076 5.367844 2.475035 2.454956 4.942544 37 H 7.229704 7.098528 2.477553 4.938287 2.455033 38 H 2.185138 1.091190 8.003604 3.798872 6.482889 39 O 7.510799 8.257000 9.132815 8.571198 4.999829 40 H 7.335715 8.224615 9.643054 8.779086 5.519266 41 H 7.045571 7.387670 8.925278 7.923032 4.731990 31 32 33 34 35 31 H 0.000000 32 H 1.761108 0.000000 33 H 2.464151 3.048086 0.000000 34 H 2.456955 3.061163 2.675405 0.000000 35 H 2.645048 2.452725 3.800057 1.766187 0.000000 36 H 6.391101 6.989765 4.567844 4.599128 6.169224 37 H 7.923562 7.803648 6.881792 5.594764 6.190577 38 H 2.597044 2.473314 1.757674 3.837238 4.294296 39 O 8.285592 7.136379 8.894798 7.164530 5.861089 40 H 8.032814 6.888016 8.901926 7.112970 5.653461 41 H 8.016450 6.578276 8.141899 7.146931 6.050086 36 37 38 39 40 36 H 0.000000 37 H 4.283422 0.000000 38 H 6.182736 8.110341 0.000000 39 O 9.805342 6.904823 8.998005 0.000000 40 H 10.155042 7.514673 8.927452 0.960005 0.000000 41 H 9.343675 6.859598 7.965032 2.572416 3.100900 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3482129 0.2050780 0.1431808 Leave Link 202 at Sat Mar 3 13:56:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.6042642812 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027829747 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.6014813065 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20689 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.59% GePol: Cavity surface area = 393.130 Ang**2 GePol: Cavity volume = 495.416 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146653395 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.5868159669 Hartrees. Leave Link 301 at Sat Mar 3 13:56:16 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41104 LenP2D= 88628. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.07D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 13:56:18 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:56:19 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000013 0.000055 0.000010 Rot= 1.000000 -0.000001 -0.000012 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18677714583 Leave Link 401 at Sat Mar 3 13:56:26 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 9.07D-15 for 2391 2276. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3249. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-12 for 1388 1305. E= -1403.72551741255 DIIS: error= 8.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72551741255 IErMin= 1 ErrMin= 8.95D-05 ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.14D-03 OVMax= 6.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1403.72553358976 Delta-E= -0.000016177210 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72553358976 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.110D+01 Coeff: -0.993D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.12D-04 DE=-1.62D-05 OVMax= 1.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.09D+00 E= -1403.72553432783 Delta-E= -0.000000738069 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72553432783 IErMin= 3 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 3.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.307D+00 0.733D+00 Coeff: -0.398D-01 0.307D+00 0.733D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=3.07D-05 DE=-7.38D-07 OVMax= 9.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.35D-07 CP: 1.00D+00 1.10D+00 9.24D-01 E= -1403.72553438404 Delta-E= -0.000000056207 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72553438404 IErMin= 4 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.981D-01 0.366D+00 0.730D+00 Coeff: 0.265D-02-0.981D-01 0.366D+00 0.730D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.74D-05 DE=-5.62D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.10D+00 1.08D+00 8.41D-01 E= -1403.72553440685 Delta-E= -0.000000022810 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72553440685 IErMin= 5 ErrMin= 8.21D-07 ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.501D-01 0.111D+00 0.270D+00 0.667D+00 Coeff: 0.257D-02-0.501D-01 0.111D+00 0.270D+00 0.667D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=2.24D-06 DE=-2.28D-08 OVMax= 7.08D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.53D-08 CP: 1.00D+00 1.10D+00 1.09D+00 8.81D-01 9.26D-01 E= -1403.72553440763 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72553440763 IErMin= 6 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.806D-02-0.398D-02 0.105D-01 0.304D+00 0.697D+00 Coeff: 0.787D-03-0.806D-02-0.398D-02 0.105D-01 0.304D+00 0.697D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.21D-06 DE=-7.79D-10 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.10D+00 1.10D+00 8.87D-01 1.01D+00 CP: 9.36D-01 E= -1403.72553440776 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72553440776 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.408D-02-0.156D-01-0.331D-01 0.105D-01 0.234D+00 Coeff-Com: 0.800D+00 Coeff: -0.834D-04 0.408D-02-0.156D-01-0.331D-01 0.105D-01 0.234D+00 Coeff: 0.800D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=5.26D-07 DE=-1.36D-10 OVMax= 1.58D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1403.72553441 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0035 KE= 1.398791568419D+03 PE=-6.864092881172D+03 EE= 2.279988962378D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 14:08:21 2018, MaxMem= 3087007744 cpu: 8515.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.61985952D+02 Leave Link 801 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:08:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41104 LenP2D= 88628. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 14:08:42 2018, MaxMem= 3087007744 cpu: 240.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:08:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:12:35 2018, MaxMem= 3087007744 cpu: 2790.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54685359D+00-3.69255996D-01 4.89503103D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000237550 -0.000116287 0.000184797 2 6 -0.000034327 -0.000017151 0.000069511 3 6 -0.000011261 -0.000018804 0.000026852 4 6 0.000000119 0.000009483 0.000109068 5 6 0.000042823 0.000007244 0.000024030 6 6 0.000055042 0.000037596 0.000106934 7 6 0.000076973 0.000035596 0.000065465 8 8 -0.000032612 0.000054611 -0.000167325 9 14 -0.000039307 0.000037108 -0.000147125 10 1 -0.000004001 -0.000005774 0.000000094 11 6 0.000004628 -0.000020393 0.000071873 12 6 -0.000150234 0.000055091 0.000021041 13 6 0.000050691 -0.000019375 -0.000056231 14 6 0.000038348 -0.000021699 -0.000062442 15 6 0.000099834 -0.000048474 -0.000047804 16 6 0.000074992 -0.000044520 -0.000059829 17 6 0.000137695 -0.000071968 -0.000045998 18 6 0.000121280 -0.000073061 -0.000052291 19 1 0.000000572 0.000001574 -0.000005005 20 1 0.000009106 -0.000004220 -0.000003610 21 1 0.000005415 -0.000003534 -0.000005272 22 1 0.000013909 -0.000009465 -0.000004044 23 1 0.000011992 -0.000007636 -0.000004585 24 1 -0.000017662 0.000002631 0.000005773 25 1 -0.000012999 0.000005708 0.000001629 26 6 -0.000058622 0.000052039 0.000016632 27 6 -0.000096965 0.000111583 -0.000024412 28 1 0.000010002 0.000004693 0.000003602 29 1 -0.000004586 -0.000002810 0.000000640 30 1 0.000000096 -0.000000087 0.000011659 31 1 -0.000001912 0.000009220 -0.000000971 32 1 -0.000009157 0.000000486 0.000006544 33 1 -0.000004267 0.000014029 -0.000007933 34 1 0.000005253 0.000004393 0.000000602 35 1 0.000006183 -0.000005422 0.000010738 36 1 0.000004089 0.000000607 -0.000001137 37 1 0.000007872 0.000004604 0.000010777 38 1 -0.000016527 0.000011870 -0.000002274 39 8 -0.000037318 0.000027805 -0.000046198 40 1 -0.000003194 0.000000768 -0.000000569 41 1 -0.000004411 0.000001938 -0.000003204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237550 RMS 0.000054449 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:12:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 300 Point Number: 225 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.639128 -0.358796 -1.049818 2 6 1.783184 -0.441939 0.774708 3 6 2.977563 -0.742038 1.433160 4 6 0.638958 -0.209855 1.535463 5 6 3.025152 -0.814271 2.816041 6 6 0.683036 -0.292587 2.922380 7 6 1.874063 -0.592837 3.563791 8 8 -1.451748 -0.226579 -2.358499 9 14 -2.682814 0.729195 -1.868979 10 1 -0.557960 -0.084859 -2.003565 11 6 2.087701 -2.091131 -1.583472 12 6 3.284343 0.325816 -1.607457 13 6 -2.675203 1.044952 -0.036209 14 6 -3.135720 0.083054 0.868009 15 6 -2.150888 2.234491 0.472739 16 6 -3.070529 0.302696 2.236390 17 6 -2.079785 2.459426 1.841790 18 6 -2.541524 1.492451 2.723570 19 1 -3.554595 -0.845000 0.495388 20 1 -1.794532 3.000570 -0.208412 21 1 -3.433972 -0.450311 2.924591 22 1 -1.669240 3.387086 2.219955 23 1 -2.492696 1.666416 3.791546 24 1 3.087953 0.985872 -2.453758 25 1 3.736908 0.932768 -0.823274 26 6 3.206889 -1.916829 -2.611467 27 6 4.153039 -0.858239 -2.048359 28 1 1.910034 -0.652638 4.644192 29 1 3.880857 -0.922807 0.862070 30 1 -0.296903 0.040091 1.046247 31 1 3.716938 -2.860669 -2.810250 32 1 2.788315 -1.564874 -3.558631 33 1 4.686121 -1.276161 -1.190973 34 1 2.442943 -2.655861 -0.719408 35 1 1.215909 -2.603458 -1.988682 36 1 3.959192 -1.045014 3.312730 37 1 -0.217952 -0.114478 3.495137 38 1 4.904873 -0.551478 -2.777289 39 8 -4.064194 -0.071625 -2.239073 40 1 -4.019406 -0.703685 -2.960255 41 1 -2.624799 2.036470 -2.557515 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 26.12290 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. Point Number226 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:12:36 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.636156 -0.360255 -1.047513 2 6 0 1.782121 -0.442522 0.776887 3 6 0 2.977246 -0.742627 1.433994 4 6 0 0.638939 -0.209581 1.538925 5 6 0 3.026584 -0.814034 2.816847 6 6 0 0.684789 -0.291419 2.925840 7 6 0 1.876517 -0.591699 3.565919 8 8 0 -1.452492 -0.225287 -2.362493 9 14 0 -2.683363 0.729713 -1.871006 10 1 0 -0.559430 -0.086306 -2.004422 11 6 0 2.087807 -2.091734 -1.581202 12 6 0 3.279524 0.327597 -1.606737 13 6 0 -2.673602 1.044271 -0.038013 14 6 0 -3.134486 0.082374 0.866005 15 6 0 -2.147678 2.232995 0.471209 16 6 0 -3.068161 0.301231 2.234470 17 6 0 -2.075414 2.457125 1.840324 18 6 0 -2.537651 1.490198 2.721911 19 1 0 -3.554617 -0.845021 0.493163 20 1 0 -1.791006 2.999073 -0.209778 21 1 0 -3.431940 -0.451756 2.922515 22 1 0 -1.663643 3.384150 2.218713 23 1 0 -2.488046 1.663618 3.789939 24 1 0 3.080982 0.987746 -2.452455 25 1 0 3.731890 0.934939 -0.822741 26 6 0 3.205050 -1.915141 -2.610911 27 6 0 4.149900 -0.854658 -2.049177 28 1 0 1.913832 -0.650858 4.646310 29 1 0 3.879732 -0.924044 0.861817 30 1 0 -0.297445 0.040282 1.050696 31 1 0 3.716718 -2.857927 -2.810530 32 1 0 2.784301 -1.563992 -3.557408 33 1 0 4.685214 -1.271576 -1.192689 34 1 0 2.445677 -2.655407 -0.717524 35 1 0 1.216596 -2.606172 -1.984975 36 1 0 3.961160 -1.044828 3.312499 37 1 0 -0.215390 -0.112680 3.499663 38 1 0 4.899949 -0.546263 -2.779259 39 8 0 -4.065101 -0.070959 -2.240171 40 1 0 -4.020575 -0.703727 -2.960750 41 1 0 -2.626606 2.037406 -2.558821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832078 0.000000 3 C 2.846508 1.396487 0.000000 4 C 2.776113 1.393495 2.400589 0.000000 5 C 4.131886 2.418294 1.385574 2.774761 0.000000 6 C 4.086242 2.417636 2.772102 1.390084 2.401876 7 C 4.625483 2.794613 2.404056 2.405477 1.390393 8 O 3.359633 4.512829 5.856922 4.426667 6.872722 9 Si 4.530388 5.322220 6.718133 4.852586 7.547358 10 H 2.410668 3.653140 4.976097 3.742538 6.052579 11 C 1.867306 2.893774 3.420906 3.921340 4.675110 12 C 1.867225 2.918384 3.237715 4.142033 4.575521 13 C 4.643899 4.767398 6.106709 3.877087 6.640455 14 C 5.159117 4.945349 6.193262 3.844059 6.524424 15 C 4.832066 4.763943 6.003842 3.856349 6.446657 16 C 5.774043 5.118882 6.186868 3.806218 6.223254 17 C 5.482061 4.941602 5.994405 3.817051 6.138767 18 C 5.920591 5.116537 6.087555 3.792021 6.023222 19 H 5.436249 5.359411 6.600066 4.368444 6.979446 20 H 4.871583 5.058193 6.280010 4.388400 6.849045 21 H 6.438562 5.638283 6.586194 4.306393 6.469539 22 H 5.964686 5.347482 6.259706 4.321909 6.323032 23 H 6.671285 5.634593 6.419494 4.284154 6.123464 24 H 2.424560 3.763158 4.255519 4.829936 5.569103 25 H 2.473894 2.873640 2.911455 4.056321 4.099142 26 C 2.706162 3.958600 4.217576 5.168655 5.541196 27 C 2.750759 3.709834 3.676976 5.061368 4.994164 28 H 5.707992 3.877265 3.385003 3.387613 2.147505 29 H 2.999506 2.153844 1.083872 3.386986 2.135909 30 H 2.881272 2.152363 3.388726 1.085179 3.859833 31 H 3.698017 4.737764 4.799719 5.950144 6.026704 32 H 3.011111 4.587829 5.062209 5.692944 6.422793 33 H 3.185645 3.604790 3.177485 4.996188 4.363116 34 H 2.456001 2.751442 2.927512 3.786546 4.027392 35 H 2.469617 3.553743 4.273411 4.300605 5.435560 36 H 4.988385 3.397103 2.142006 3.857507 1.082760 37 H 4.915926 3.392986 3.854445 2.140972 3.386522 38 H 3.699445 4.730517 4.635392 6.075877 5.907420 39 O 5.831849 6.590199 7.971530 6.035625 8.741716 40 H 5.981392 6.907203 8.263461 6.496331 9.113465 41 H 5.118981 6.059197 7.421207 5.701250 8.305845 6 7 8 9 10 6 C 0.000000 7 C 1.385671 0.000000 8 O 5.704280 6.809010 0.000000 9 Si 5.949529 7.217949 1.633594 0.000000 10 H 5.088972 6.100652 0.972158 2.279206 0.000000 11 C 5.052031 5.365408 4.077715 5.550551 3.347943 12 C 5.259285 5.437821 4.823777 5.982271 3.881628 13 C 4.674108 6.030614 2.916521 1.859813 3.100757 14 C 4.355399 5.731846 3.653348 2.848471 3.859886 15 C 4.518932 5.809498 3.815272 2.834217 3.745723 16 C 3.861847 5.198069 4.900987 4.145672 4.940863 17 C 4.043706 5.281171 5.024643 4.138541 4.852765 18 C 3.687800 4.952931 5.474634 4.657731 5.360685 19 H 4.919040 6.245255 3.599690 2.971223 3.973000 20 H 5.175809 6.371833 3.891692 2.950588 3.775856 21 H 4.119852 5.349137 5.648080 4.993403 5.714855 22 H 4.418706 5.491363 5.836100 4.981131 5.576578 23 H 3.825666 4.917932 6.518646 5.740786 6.352670 24 H 6.025284 6.337681 4.693818 5.799340 3.821900 25 H 4.984038 5.003336 5.531254 6.503572 4.566698 26 C 6.296332 6.455209 4.960848 6.497393 4.228921 27 C 6.088926 6.063556 5.646333 7.016799 4.771809 28 H 2.144705 1.082653 7.786948 8.094170 7.118145 29 H 3.855912 3.381639 6.270331 7.299140 5.350074 30 H 2.142656 3.384059 3.613104 3.834614 3.068942 31 H 6.977499 7.012933 5.818270 7.396952 5.159179 32 H 6.932524 7.246461 4.601127 6.164445 3.971883 33 H 5.824636 5.567348 6.335187 7.665585 5.437836 34 H 4.686498 4.788603 4.879255 6.252729 4.157771 35 H 5.454998 5.941887 3.596549 5.133303 3.082916 36 H 3.384041 2.148321 7.885734 8.612050 7.044440 37 H 1.082379 2.147074 5.992326 5.970310 5.514890 38 H 7.097934 7.028833 6.374185 7.743363 5.533241 39 O 7.021235 8.323742 2.620020 1.639073 3.513623 40 H 7.547343 8.796912 2.679901 2.242862 3.643529 41 H 6.816910 8.043802 2.556730 1.478638 3.015083 11 12 13 14 15 11 C 0.000000 12 C 2.697036 0.000000 13 C 5.906520 6.197921 0.000000 14 C 6.163433 6.878525 1.398181 0.000000 15 C 6.391792 6.115793 1.396054 2.398921 0.000000 16 C 6.846140 7.419479 2.423214 1.387441 2.772740 17 C 7.052048 6.715094 2.425311 2.776756 1.389220 18 C 7.262361 7.343593 2.799020 2.404697 2.401975 19 H 6.139563 7.245005 2.151223 1.084243 3.384396 20 H 6.545404 5.899030 2.151680 3.386647 1.085281 21 H 7.310308 8.134203 3.402631 2.145462 3.855659 22 H 7.648401 6.957836 3.404094 3.859393 2.147840 23 H 7.993138 8.010863 3.882169 3.386386 3.384377 24 H 3.350922 1.091079 6.240830 7.103796 6.118606 25 H 3.526899 1.090022 6.454307 7.122208 6.158618 26 C 1.529614 2.458411 7.066574 7.501248 7.440308 27 C 2.449814 1.533308 7.362805 7.901809 7.452881 28 H 6.394396 6.474804 6.772067 6.349319 6.499534 29 H 3.246973 2.832069 6.901459 7.086052 6.815360 30 H 4.142681 4.465334 2.799893 2.843357 2.926970 31 H 2.179828 3.433340 7.984372 8.312717 8.430803 32 H 2.160788 2.761969 6.998420 7.570280 7.414262 33 H 2.751385 2.169044 7.800551 8.198725 7.857416 34 H 1.091667 3.222471 6.352667 6.414142 6.812376 35 H 1.089353 3.606347 5.678911 5.855619 6.385038 36 H 5.343572 5.152384 7.720772 7.589736 7.492326 37 H 5.919169 6.203514 4.460549 3.936410 4.290391 38 H 3.425196 2.182709 8.209927 8.845071 8.243717 39 O 6.509689 7.382656 2.833639 3.246211 4.041819 40 H 6.414207 7.495894 3.662271 4.005891 4.889828 41 H 6.342809 6.221919 2.709797 3.976119 3.073875 16 17 18 19 20 16 C 0.000000 17 C 2.405988 0.000000 18 C 1.390210 1.387735 0.000000 19 H 2.140720 3.860965 3.384492 0.000000 20 H 3.857956 2.139513 3.380678 4.287366 0.000000 21 H 1.082926 3.387165 2.147366 2.464032 4.940864 22 H 3.387817 1.082639 2.145728 4.943600 2.462128 23 H 2.147584 2.144975 1.083152 4.277800 4.273996 24 H 7.762121 6.868439 7.654773 7.487782 5.728115 25 H 7.482568 6.567629 7.223574 7.615317 5.927795 26 C 8.230625 8.173953 8.544819 7.514887 7.407800 27 C 8.472669 8.052991 8.543124 8.113148 7.316351 28 H 5.616378 5.783356 5.301239 6.869517 7.115435 29 H 7.187397 6.917625 7.104316 7.443903 6.978282 30 H 3.024282 3.102550 3.148609 3.421077 3.545978 31 H 9.025900 9.133949 9.414416 8.236412 8.450052 32 H 8.442524 8.301911 8.779584 7.556846 7.277473 33 H 8.621714 8.295087 8.667252 8.421333 7.819589 34 H 6.917975 7.288405 7.338209 6.383321 7.083815 35 H 6.679509 7.148932 7.282128 5.657499 6.604223 36 H 7.237774 7.132405 7.000692 8.029662 7.864285 37 H 3.148069 3.580083 2.926946 4.552560 5.091712 38 H 9.452328 8.889127 9.472483 9.070705 7.996281 39 O 4.599438 5.196202 5.421492 2.886327 4.326558 40 H 5.376555 6.068357 6.269371 3.488065 5.123432 41 H 5.117119 4.453364 5.309753 4.299325 2.672271 21 22 23 24 25 21 H 0.000000 22 H 4.282100 0.000000 23 H 2.473493 2.471562 0.000000 24 H 8.566248 7.076301 8.392757 0.000000 25 H 8.201849 6.660395 7.777879 1.755687 0.000000 26 C 8.764127 8.666713 9.283843 2.909854 3.405593 27 C 9.075480 8.365385 9.192351 2.167872 2.209419 28 H 5.620355 5.913784 5.046455 7.378328 5.977509 29 H 7.611180 7.150573 7.471177 3.908624 2.513048 30 H 3.683865 3.796342 3.864894 4.958178 4.532739 31 H 9.474216 9.654279 10.124705 3.914279 4.282215 32 H 9.048100 8.810896 9.602011 2.796482 3.823739 33 H 9.137570 8.580293 9.213990 3.043863 2.431953 34 H 7.256193 7.873007 7.956936 4.084870 3.815233 35 H 7.094635 7.864523 8.081158 4.075625 4.496327 36 H 7.427095 7.242280 7.011126 6.175820 4.590452 37 H 3.285463 3.995759 2.899045 6.892366 5.946571 38 H 10.096511 9.138305 10.130174 2.401796 2.717772 39 O 5.215288 6.130777 6.469783 7.227201 7.988367 40 H 5.918005 7.006618 7.316063 7.317893 8.207132 41 H 6.073675 5.056268 6.361263 5.804279 6.682804 26 27 28 29 30 26 C 0.000000 27 C 1.527388 0.000000 28 H 7.478831 7.061946 0.000000 29 H 3.673869 2.924328 4.273380 0.000000 30 H 5.431254 5.494453 4.277366 4.291201 0.000000 31 H 1.091100 2.186412 7.982858 4.153627 6.278709 32 H 1.093705 2.154711 8.300152 4.597723 5.771090 33 H 2.148584 1.092681 6.493055 2.233960 5.619666 34 H 2.170152 2.814317 5.750808 2.747445 4.232973 35 H 2.196195 3.417046 6.948621 4.245713 4.302480 36 H 6.034562 5.368366 2.475038 2.455007 4.942563 37 H 7.231002 7.099008 2.477503 4.938275 2.455111 38 H 2.185143 1.091192 8.004181 3.800132 6.482708 39 O 7.509564 8.254509 9.138247 8.571491 5.003740 40 H 7.334819 8.222555 9.648179 8.779260 5.523309 41 H 7.045108 7.385445 8.930635 7.924858 4.737310 31 32 33 34 35 31 H 0.000000 32 H 1.761106 0.000000 33 H 2.464123 3.048093 0.000000 34 H 2.457078 3.061175 2.675126 0.000000 35 H 2.644907 2.452832 3.800023 1.766210 0.000000 36 H 6.390506 6.989288 4.568631 4.596927 6.167143 37 H 7.925679 7.804275 6.883105 5.597446 6.192684 38 H 2.597077 2.473309 1.757667 3.837017 4.294323 39 O 8.285482 7.132921 8.894195 7.168546 5.864192 40 H 8.032985 6.884940 8.901643 7.117130 5.656800 41 H 8.016570 6.576105 8.141153 7.151288 6.054941 36 37 38 39 40 36 H 0.000000 37 H 4.283398 0.000000 38 H 6.183802 8.110460 0.000000 39 O 9.808233 6.911419 8.993812 0.000000 40 H 10.157662 7.521018 8.923760 0.960006 0.000000 41 H 9.347257 6.866007 7.960714 2.572161 3.101372 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3480005 0.2052940 0.1432445 Leave Link 202 at Sat Mar 3 14:12:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.7672846340 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027835471 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.7645010869 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.52D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 393.168 Ang**2 GePol: Cavity volume = 495.449 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146650226 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.7498360644 Hartrees. Leave Link 301 at Sat Mar 3 14:12:37 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41106 LenP2D= 88644. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 849 849 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 14:12:39 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:12:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 0.000054 0.000012 Rot= 1.000000 -0.000001 -0.000013 -0.000031 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18676578044 Leave Link 401 at Sat Mar 3 14:12:47 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2185 1677. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-12 for 1388 1305. E= -1403.72553549311 DIIS: error= 8.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72553549311 IErMin= 1 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.09D-03 OVMax= 6.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72555214647 Delta-E= -0.000016653357 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72555214647 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-01 0.110D+01 Coeff: -0.982D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.10D-04 DE=-1.67D-05 OVMax= 1.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.09D+00 E= -1403.72555289285 Delta-E= -0.000000746380 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72555289285 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.371D+00 0.675D+00 Coeff: -0.459D-01 0.371D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=3.87D-05 DE=-7.46D-07 OVMax= 9.07D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.10D+00 8.74D-01 E= -1403.72555296920 Delta-E= -0.000000076345 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72555296920 IErMin= 4 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 9.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.958D-01 0.315D+00 0.778D+00 Coeff: 0.238D-02-0.958D-01 0.315D+00 0.778D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=1.74D-05 DE=-7.63D-08 OVMax= 2.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.10D+00 1.03D+00 8.84D-01 E= -1403.72555299215 Delta-E= -0.000000022949 Rises=F Damp=F DIIS: error= 9.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72555299215 IErMin= 5 ErrMin= 9.00D-07 ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.531D-01 0.101D+00 0.306D+00 0.643D+00 Coeff: 0.269D-02-0.531D-01 0.101D+00 0.306D+00 0.643D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.21D-06 DE=-2.29D-08 OVMax= 8.03D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.22D-01 9.16D-01 E= -1403.72555299301 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72555299301 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.906D-02-0.209D-02 0.155D-01 0.283D+00 0.712D+00 Coeff: 0.844D-03-0.906D-02-0.209D-02 0.155D-01 0.283D+00 0.712D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.34D-06 DE=-8.65D-10 OVMax= 4.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.28D-01 1.01D+00 CP: 9.48D-01 E= -1403.72555299311 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72555299311 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.372D-02-0.130D-01-0.337D-01 0.116D-01 0.242D+00 Coeff-Com: 0.789D+00 Coeff: -0.586D-04 0.372D-02-0.130D-01-0.337D-01 0.116D-01 0.242D+00 Coeff: 0.789D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=5.39D-07 DE=-9.96D-11 OVMax= 1.75D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1403.72555299 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 KE= 1.398791551996D+03 PE=-6.864417915736D+03 EE= 2.280150974683D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 14:24:41 2018, MaxMem= 3087007744 cpu: 8507.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:24:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.62299176D+02 Leave Link 801 at Sat Mar 3 14:24:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:24:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:24:42 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:24:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:24:42 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41106 LenP2D= 88644. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 382 Leave Link 701 at Sat Mar 3 14:25:02 2018, MaxMem= 3087007744 cpu: 240.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:25:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:28:55 2018, MaxMem= 3087007744 cpu: 2787.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54761412D+00-3.70314515D-01 4.92178636D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000235037 -0.000118529 0.000184421 2 6 -0.000033505 -0.000017786 0.000069237 3 6 -0.000009785 -0.000017862 0.000026872 4 6 0.000000601 0.000006897 0.000108397 5 6 0.000043736 0.000008274 0.000024179 6 6 0.000055431 0.000035262 0.000106174 7 6 0.000077244 0.000034988 0.000065206 8 8 0.000028380 0.000063810 -0.000137838 9 14 -0.000039848 0.000036557 -0.000146816 10 1 -0.000060492 -0.000011237 -0.000027675 11 6 0.000005833 -0.000019913 0.000070333 12 6 -0.000150719 0.000054861 0.000020604 13 6 0.000050091 -0.000019964 -0.000056454 14 6 0.000038066 -0.000021571 -0.000062150 15 6 0.000098063 -0.000047683 -0.000047812 16 6 0.000073267 -0.000043567 -0.000058871 17 6 0.000134016 -0.000070474 -0.000045519 18 6 0.000118025 -0.000071261 -0.000052136 19 1 0.000000634 0.000001617 -0.000005049 20 1 0.000009114 -0.000004162 -0.000003641 21 1 0.000005393 -0.000003424 -0.000005260 22 1 0.000014019 -0.000008847 -0.000003777 23 1 0.000011952 -0.000007479 -0.000004172 24 1 -0.000017895 0.000002466 0.000005964 25 1 -0.000013329 0.000005688 0.000001595 26 6 -0.000057982 0.000052227 0.000015746 27 6 -0.000097122 0.000111407 -0.000024847 28 1 0.000010134 0.000004713 0.000003685 29 1 -0.000004376 -0.000002779 0.000000648 30 1 0.000000000 -0.000000249 0.000011159 31 1 -0.000001952 0.000009470 -0.000001028 32 1 -0.000009261 0.000000506 0.000006557 33 1 -0.000004141 0.000014180 -0.000007937 34 1 0.000005551 0.000004077 0.000001153 35 1 0.000005623 -0.000005966 0.000010475 36 1 0.000004339 0.000000781 -0.000001090 37 1 0.000007749 0.000004507 0.000010871 38 1 -0.000016626 0.000012127 -0.000002504 39 8 -0.000038076 0.000025152 -0.000046537 40 1 -0.000002729 0.000001484 0.000000864 41 1 -0.000004383 0.000001701 -0.000003027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235037 RMS 0.000053803 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:28:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 300 Point Number: 226 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.636156 -0.360255 -1.047513 2 6 1.782121 -0.442522 0.776887 3 6 2.977246 -0.742627 1.433994 4 6 0.638939 -0.209581 1.538925 5 6 3.026584 -0.814034 2.816847 6 6 0.684789 -0.291419 2.925840 7 6 1.876517 -0.591699 3.565919 8 8 -1.452492 -0.225287 -2.362493 9 14 -2.683363 0.729713 -1.871006 10 1 -0.559430 -0.086306 -2.004422 11 6 2.087807 -2.091734 -1.581202 12 6 3.279524 0.327597 -1.606737 13 6 -2.673602 1.044271 -0.038013 14 6 -3.134486 0.082374 0.866005 15 6 -2.147678 2.232995 0.471209 16 6 -3.068161 0.301231 2.234470 17 6 -2.075414 2.457125 1.840324 18 6 -2.537651 1.490198 2.721911 19 1 -3.554617 -0.845021 0.493163 20 1 -1.791006 2.999073 -0.209778 21 1 -3.431940 -0.451756 2.922515 22 1 -1.663643 3.384150 2.218713 23 1 -2.488046 1.663618 3.789939 24 1 3.080982 0.987746 -2.452455 25 1 3.731890 0.934939 -0.822741 26 6 3.205050 -1.915141 -2.610911 27 6 4.149900 -0.854658 -2.049177 28 1 1.913832 -0.650858 4.646310 29 1 3.879732 -0.924044 0.861817 30 1 -0.297445 0.040282 1.050696 31 1 3.716718 -2.857927 -2.810530 32 1 2.784301 -1.563992 -3.557408 33 1 4.685214 -1.271576 -1.192689 34 1 2.445677 -2.655407 -0.717524 35 1 1.216596 -2.606172 -1.984975 36 1 3.961160 -1.044828 3.312499 37 1 -0.215390 -0.112680 3.499663 38 1 4.899949 -0.546263 -2.779259 39 8 -4.065101 -0.070959 -2.240171 40 1 -4.020575 -0.703727 -2.960750 41 1 -2.626606 2.037406 -2.558821 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11645 NET REACTION COORDINATE UP TO THIS POINT = 26.23935 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. Point Number227 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:28:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.633176 -0.361727 -1.045210 2 6 0 1.781059 -0.443131 0.779071 3 6 0 2.976943 -0.743204 1.434825 4 6 0 0.638919 -0.209377 1.542400 5 6 0 3.028048 -0.813772 2.817649 6 6 0 0.686563 -0.290304 2.929313 7 6 0 1.879008 -0.590565 3.568052 8 8 0 -1.453206 -0.224019 -2.366382 9 14 0 -2.683904 0.730230 -1.873029 10 1 0 -0.560849 -0.087227 -2.006092 11 6 0 2.087948 -2.092338 -1.578920 12 6 0 3.274673 0.329388 -1.605997 13 6 0 -2.672032 1.043609 -0.039829 14 6 0 -3.133273 0.081708 0.863988 15 6 0 -2.144495 2.231513 0.469667 16 6 0 -3.065818 0.299780 2.232536 17 6 0 -2.071075 2.454841 1.838846 18 6 0 -2.533811 1.487961 2.720238 19 1 0 -3.554648 -0.845032 0.490924 20 1 0 -1.787487 2.997583 -0.211156 21 1 0 -3.429916 -0.453194 2.920423 22 1 0 -1.658055 3.381220 2.217460 23 1 0 -2.483412 1.660828 3.788320 24 1 0 3.073948 0.989651 -2.451102 25 1 0 3.726840 0.937107 -0.822179 26 6 0 3.203200 -1.913420 -2.610375 27 6 0 4.146739 -0.851028 -2.050033 28 1 0 1.917687 -0.649062 4.648433 29 1 0 3.878621 -0.925243 0.861555 30 1 0 -0.297993 0.040362 1.055154 31 1 0 3.716501 -2.855133 -2.810863 32 1 0 2.780233 -1.563083 -3.556182 33 1 0 4.684335 -1.266933 -1.194480 34 1 0 2.448497 -2.654917 -0.715629 35 1 0 1.217331 -2.608937 -1.981216 36 1 0 3.963175 -1.044582 3.312251 37 1 0 -0.212802 -0.110952 3.504216 38 1 0 4.894952 -0.540965 -2.781299 39 8 0 -4.065976 -0.070337 -2.241256 40 1 0 -4.021725 -0.703740 -2.961289 41 1 0 -2.628343 2.038319 -2.560154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832074 0.000000 3 C 2.846367 1.396494 0.000000 4 C 2.776235 1.393483 2.400603 0.000000 5 C 4.131790 2.418296 1.385566 2.774795 0.000000 6 C 4.086320 2.417606 2.772084 1.390089 2.401883 7 C 4.625471 2.794592 2.404042 2.405492 1.390403 8 O 3.360091 4.516896 5.860456 4.433484 6.877763 9 Si 4.529331 5.324125 6.719977 4.856869 7.550682 10 H 2.410890 3.656273 4.978572 3.747821 6.056114 11 C 1.867266 2.893819 3.419522 3.922737 4.674220 12 C 1.867254 2.918256 3.238162 4.141240 4.575618 13 C 4.639027 4.765607 6.105589 3.877606 6.641232 14 C 5.153708 4.943007 6.192017 3.843750 6.525378 15 C 4.826027 4.760191 6.000799 3.854361 6.445307 16 C 5.767300 5.114361 6.183778 3.802710 6.222344 17 C 5.474697 4.935615 5.989424 3.811825 6.135385 18 C 5.913013 5.110318 6.082663 3.786090 6.020112 19 H 5.432017 5.358574 6.600227 4.369859 6.981870 20 H 4.866368 5.055054 6.277143 4.387140 6.847588 21 H 6.431913 5.633804 6.583232 4.302768 6.468840 22 H 5.957085 5.340611 6.253527 4.315575 6.318050 23 H 6.663335 5.627427 6.413562 4.276772 6.118991 24 H 2.424578 3.762771 4.255893 4.828571 5.569037 25 H 2.473892 2.873173 2.912019 4.054740 4.099053 26 C 2.706006 3.958861 4.217136 5.169607 5.541059 27 C 2.750834 3.710345 3.677538 5.061827 4.994716 28 H 5.707983 3.877246 3.384991 3.387625 2.147511 29 H 2.999221 2.153834 1.083882 3.386987 2.135931 30 H 2.881426 2.152311 3.388706 1.085166 3.859856 31 H 3.697952 4.738282 4.799276 5.951675 6.026712 32 H 3.010644 4.587707 5.061723 5.693266 6.422506 33 H 3.186103 3.605907 3.178478 4.997432 4.364151 34 H 2.456032 2.751654 2.925466 3.788658 4.026132 35 H 2.469614 3.553547 4.271596 4.302130 5.434190 36 H 4.988251 3.397113 2.142011 3.857540 1.082759 37 H 4.916076 3.392969 3.854425 2.140990 3.386509 38 H 3.699367 4.730977 4.636309 6.076030 5.908297 39 O 5.830589 6.591598 7.973019 6.039158 8.744735 40 H 5.980488 6.908727 8.264909 6.499940 9.116333 41 H 5.120138 6.062247 7.424011 5.705970 8.309629 6 7 8 9 10 6 C 0.000000 7 C 1.385666 0.000000 8 O 5.712039 6.815828 0.000000 9 Si 5.955169 7.222883 1.633587 0.000000 10 H 5.094654 6.105517 0.972019 2.278883 0.000000 11 C 5.053254 5.365659 4.080500 5.551933 3.349488 12 C 5.258457 5.437369 4.820507 5.978012 3.878773 13 C 4.677103 6.033184 2.916379 1.859830 3.098721 14 C 4.358339 5.734709 3.653954 2.848469 3.857883 15 C 4.519326 5.809707 3.814537 2.834262 3.743511 16 C 3.861873 5.198810 4.901523 4.145698 4.938685 17 C 4.040979 5.278997 5.024141 4.138582 4.850406 18 C 3.684664 4.950963 5.474695 4.657767 5.358357 19 H 4.923549 6.249647 3.600821 2.971181 3.971421 20 H 5.176260 6.371845 3.890432 2.950640 3.773922 21 H 4.119711 5.350044 5.648912 4.993417 5.712795 22 H 4.414075 5.487258 5.835350 4.981186 5.574260 23 H 3.820151 4.914062 6.518767 5.740826 6.350367 24 H 6.023849 6.336812 4.687782 5.792610 3.816995 25 H 4.982320 5.002239 5.528621 6.499594 4.564557 26 C 6.297309 6.455725 4.959407 6.495426 4.227079 27 C 6.089427 6.064102 5.643811 7.013515 4.769351 28 H 2.144701 1.082654 7.794306 8.099787 7.123306 29 H 3.855905 3.381654 6.272134 7.299677 5.351127 30 H 2.142701 3.384090 3.620955 3.839628 3.075158 31 H 6.979147 7.013929 5.817749 7.395914 5.157973 32 H 6.932897 7.246565 4.596817 6.160283 3.967841 33 H 5.825947 5.568576 6.334858 7.664205 5.437129 34 H 4.688433 4.789132 4.884418 6.256224 4.161068 35 H 5.456288 5.941887 3.601105 5.136281 3.085703 36 H 3.384045 2.148329 7.890334 8.615147 7.047559 37 H 1.082376 2.147039 6.001275 5.977349 5.521340 38 H 7.098202 7.029413 6.369594 7.738214 5.529249 39 O 7.026365 8.328358 2.620275 1.639091 3.513048 40 H 7.552357 8.801350 2.679802 2.242842 3.642822 41 H 6.822414 8.048736 2.556690 1.478622 3.016531 11 12 13 14 15 11 C 0.000000 12 C 2.697000 0.000000 13 C 5.904267 6.190824 0.000000 14 C 6.160797 6.871968 1.398171 0.000000 15 C 6.387955 6.106869 1.396066 2.398924 0.000000 16 C 6.841836 7.411952 2.423219 1.387454 2.772749 17 C 7.046661 6.705335 2.425313 2.776756 1.389214 18 C 7.256856 7.334650 2.799022 2.404697 2.401980 19 H 6.138315 7.239887 2.151203 1.084241 3.384392 20 H 6.541947 5.889848 2.151694 3.386651 1.085282 21 H 7.306004 8.127265 3.402632 2.145471 3.855667 22 H 7.642308 6.947252 3.404105 3.859396 2.147843 23 H 7.986918 8.001683 3.882173 3.386394 3.384376 24 H 3.351352 1.091073 6.231648 7.095335 6.107803 25 H 3.526495 1.090021 6.447401 7.115899 6.149547 26 C 1.529607 2.458469 7.061874 7.496840 7.434041 27 C 2.449780 1.533314 7.357052 7.896841 7.445171 28 H 6.394682 6.474308 6.775725 6.353601 6.500855 29 H 3.244155 2.833314 6.899270 7.083827 6.811506 30 H 4.144812 4.464214 2.800277 2.842018 2.924638 31 H 2.179845 3.433378 7.980738 8.309571 8.425385 32 H 2.160772 2.762090 6.991908 7.563914 7.406711 33 H 2.751420 2.169040 7.796663 8.195799 7.851205 34 H 1.091678 3.222018 6.352607 6.414083 6.810117 35 H 1.089353 3.606550 5.677783 5.853419 6.382685 36 H 5.342080 5.152765 7.721590 7.590922 7.491109 37 H 5.920947 6.202472 4.465544 3.941710 4.292676 38 H 3.425164 2.182694 8.202791 8.839018 8.234636 39 O 6.511372 7.378921 2.833767 3.245857 4.042241 40 H 6.416171 7.492770 3.661943 4.004874 4.889904 41 H 6.345750 6.219040 2.709870 3.975931 3.074288 16 17 18 19 20 16 C 0.000000 17 C 2.405991 0.000000 18 C 1.390201 1.387745 0.000000 19 H 2.140738 3.860964 3.384494 0.000000 20 H 3.857966 2.139509 3.380685 4.287361 0.000000 21 H 1.082925 3.387171 2.147361 2.464054 4.940873 22 H 3.387816 1.082641 2.145732 4.943601 2.462134 23 H 2.147583 2.144978 1.083154 4.277815 4.273995 24 H 7.753007 6.857237 7.644478 7.480633 5.716879 25 H 7.475137 6.557468 7.214424 7.610540 5.918337 26 C 8.225121 8.166715 8.538039 7.511858 7.401429 27 C 8.466743 8.044462 8.535579 8.109739 7.308100 28 H 5.618912 5.782578 5.301003 6.875298 7.116314 29 H 7.183696 6.912231 7.099122 7.442935 6.974529 30 H 3.019003 3.096401 3.141167 3.421707 3.545037 31 H 9.021596 9.127521 9.408610 8.234799 8.444326 32 H 8.435391 8.293686 8.771624 7.551515 7.270003 33 H 8.617650 8.287836 8.661183 8.420179 7.812650 34 H 6.915893 7.284332 7.334304 6.385076 7.081582 35 H 6.675456 7.144812 7.277315 5.656379 6.602660 36 H 7.237391 7.129450 6.998220 8.032270 7.862799 37 H 3.150487 3.579096 2.925445 4.559247 5.093782 38 H 9.445594 8.879534 9.464142 9.066181 7.986360 39 O 4.599143 5.196478 5.421461 2.885553 4.327234 40 H 5.375558 6.068192 6.268747 3.486531 5.123948 41 H 5.117009 4.453677 5.309837 4.298933 2.673017 21 22 23 24 25 21 H 0.000000 22 H 4.282100 0.000000 23 H 2.473501 2.471551 0.000000 24 H 8.557765 7.064483 8.382429 0.000000 25 H 8.195070 6.649074 7.768379 1.755682 0.000000 26 C 8.759007 8.658695 9.276642 2.910308 3.405487 27 C 9.070249 8.355780 9.184481 2.167911 2.209382 28 H 5.623276 5.910899 5.044309 7.377379 5.976334 29 H 7.607659 7.144150 7.465198 3.909989 2.515223 30 H 3.678555 3.789730 3.856444 4.956306 4.530763 31 H 9.470387 9.646864 10.118401 3.914673 4.282061 32 H 9.041251 8.802242 9.593814 2.797128 3.823844 33 H 9.134313 8.571614 9.207425 3.043783 2.431707 34 H 7.254253 7.867765 7.952040 4.084842 3.814203 35 H 7.090148 7.859944 8.075515 4.076476 4.496157 36 H 7.427049 7.237715 7.007451 6.176169 4.590910 37 H 3.287517 3.992464 2.894061 6.890564 5.944485 38 H 10.090628 9.127597 10.121662 2.401640 2.717965 39 O 5.214795 6.131189 6.469716 7.221228 7.984780 40 H 5.916718 7.006659 7.315382 7.312759 8.204171 41 H 6.073457 5.056722 6.361339 5.798941 6.679938 26 27 28 29 30 26 C 0.000000 27 C 1.527392 0.000000 28 H 7.479400 7.062501 0.000000 29 H 3.672463 2.924849 4.273404 0.000000 30 H 5.432468 5.494762 4.277406 4.291151 0.000000 31 H 1.091099 2.186412 7.983957 4.151796 6.280616 32 H 1.093703 2.154726 8.300308 4.596705 5.771562 33 H 2.148596 1.092683 6.494285 2.234549 5.620807 34 H 2.170128 2.814014 5.751380 2.743088 4.235966 35 H 2.196192 3.417076 6.948659 4.242480 4.305176 36 H 6.034065 5.368915 2.475044 2.455056 4.942585 37 H 7.232301 7.099507 2.477453 4.938266 2.455211 38 H 2.185148 1.091197 8.004793 3.801446 6.482515 39 O 7.508270 8.251954 9.143684 8.571751 5.007621 40 H 7.333894 8.220455 9.653365 8.779445 5.527357 41 H 7.044547 7.383108 8.936001 7.926624 4.742658 31 32 33 34 35 31 H 0.000000 32 H 1.761105 0.000000 33 H 2.464096 3.048104 0.000000 34 H 2.457219 3.061191 2.674840 0.000000 35 H 2.644764 2.452955 3.800006 1.766237 0.000000 36 H 6.389950 6.988817 4.569479 4.594697 6.165035 37 H 7.927810 7.804881 6.884475 5.600121 6.194770 38 H 2.597112 2.473298 1.757664 3.836786 4.294361 39 O 8.285318 7.129369 8.893567 7.172583 5.867321 40 H 8.033136 6.881788 8.901364 7.121366 5.660215 41 H 8.016593 6.573801 8.140332 7.155629 6.059816 36 37 38 39 40 36 H 0.000000 37 H 4.283375 0.000000 38 H 6.184917 8.110596 0.000000 39 O 9.811109 6.918023 8.989515 0.000000 40 H 10.160320 7.527420 8.919979 0.960003 0.000000 41 H 9.350803 6.872466 7.956229 2.571948 3.101823 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3477903 0.2055087 0.1433081 Leave Link 202 at Sat Mar 3 14:28:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1781.9298613564 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027841156 Hartrees. Nuclear repulsion after empirical dispersion term = 1781.9270772408 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.54% GePol: Cavity surface area = 393.208 Ang**2 GePol: Cavity volume = 495.480 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146648618 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1781.9124123790 Hartrees. Leave Link 301 at Sat Mar 3 14:28:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41111 LenP2D= 88650. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 14:28:59 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:28:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000013 0.000058 0.000007 Rot= 1.000000 -0.000002 -0.000013 -0.000033 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18675803903 Leave Link 401 at Sat Mar 3 14:29:06 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1936. Iteration 1 A*A^-1 deviation from orthogonality is 7.75D-15 for 3348 2952. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-12 for 1309 1306. E= -1403.72555463285 DIIS: error= 8.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72555463285 IErMin= 1 ErrMin= 8.86D-05 ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.16D-03 OVMax= 6.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1403.72557058154 Delta-E= -0.000015948692 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72557058154 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.12D-04 DE=-1.59D-05 OVMax= 1.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.09D+00 E= -1403.72557131200 Delta-E= -0.000000730457 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72557131200 IErMin= 3 ErrMin= 8.82D-06 ErrMax= 8.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.226D+00 0.806D+00 Coeff: -0.322D-01 0.226D+00 0.806D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=2.54D-05 DE=-7.30D-07 OVMax= 9.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 1.00D+00 1.10D+00 9.99D-01 E= -1403.72557135324 Delta-E= -0.000000041241 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72557135324 IErMin= 4 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.987D-01 0.413D+00 0.683D+00 Coeff: 0.289D-02-0.987D-01 0.413D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=1.62D-05 DE=-4.12D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.10D+00 1.14D+00 8.15D-01 E= -1403.72557137519 Delta-E= -0.000000021948 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72557137519 IErMin= 5 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.446D-01 0.111D+00 0.230D+00 0.702D+00 Coeff: 0.237D-02-0.446D-01 0.111D+00 0.230D+00 0.702D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=2.41D-06 DE=-2.19D-08 OVMax= 6.90D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.10D+00 1.15D+00 8.57D-01 9.35D-01 E= -1403.72557137578 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72557137578 IErMin= 6 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 5.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.700D-02-0.624D-02 0.734D-02 0.339D+00 0.666D+00 Coeff: 0.725D-03-0.700D-02-0.624D-02 0.734D-02 0.339D+00 0.666D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.29D-06 DE=-5.85D-10 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.10D+00 1.16D+00 8.62D-01 1.03D+00 CP: 9.07D-01 E= -1403.72557137585 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72557137585 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.438D-02-0.183D-01-0.328D-01 0.101D-01 0.226D+00 Coeff-Com: 0.811D+00 Coeff: -0.109D-03 0.438D-02-0.183D-01-0.328D-01 0.101D-01 0.226D+00 Coeff: 0.811D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=5.39D-07 DE=-7.59D-11 OVMax= 1.39D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1403.72557138 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0035 KE= 1.398791868718D+03 PE=-6.864742532284D+03 EE= 2.280312679812D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 14:40:58 2018, MaxMem= 3087007744 cpu: 8473.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:40:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.62590036D+02 Leave Link 801 at Sat Mar 3 14:40:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:40:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:40:59 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:40:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:40:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41111 LenP2D= 88650. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 14:41:19 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:41:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:45:12 2018, MaxMem= 3087007744 cpu: 2786.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54780824D+00-3.71004463D-01 4.94131975D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000233200 -0.000117364 0.000182997 2 6 -0.000032029 -0.000018566 0.000068645 3 6 -0.000009263 -0.000016760 0.000026665 4 6 0.000001739 0.000004568 0.000107311 5 6 0.000044413 0.000009336 0.000023165 6 6 0.000054924 0.000033517 0.000104996 7 6 0.000077895 0.000034655 0.000064126 8 8 -0.000097154 0.000049292 -0.000196646 9 14 -0.000038252 0.000036566 -0.000142077 10 1 0.000060071 -0.000000341 0.000033192 11 6 0.000006580 -0.000021087 0.000070518 12 6 -0.000148065 0.000054748 0.000020622 13 6 0.000049071 -0.000017643 -0.000054156 14 6 0.000036858 -0.000020642 -0.000060697 15 6 0.000095416 -0.000047012 -0.000047273 16 6 0.000071851 -0.000042020 -0.000058552 17 6 0.000131698 -0.000068117 -0.000045329 18 6 0.000115714 -0.000070138 -0.000051223 19 1 0.000000707 0.000001744 -0.000004603 20 1 0.000008407 -0.000004132 -0.000003491 21 1 0.000004996 -0.000003269 -0.000004981 22 1 0.000012448 -0.000009766 -0.000004361 23 1 0.000010995 -0.000007371 -0.000005058 24 1 -0.000017051 0.000002507 0.000005792 25 1 -0.000012329 0.000005587 0.000001657 26 6 -0.000057804 0.000052509 0.000014422 27 6 -0.000095443 0.000112019 -0.000026135 28 1 0.000009817 0.000004531 0.000003066 29 1 -0.000004475 -0.000002327 0.000000819 30 1 -0.000000259 -0.000000709 0.000011561 31 1 -0.000001876 0.000009146 -0.000001318 32 1 -0.000008760 0.000000394 0.000006665 33 1 -0.000004423 0.000014129 -0.000008808 34 1 0.000004730 0.000004683 -0.000000486 35 1 0.000007091 -0.000004592 0.000010670 36 1 0.000004081 0.000001008 -0.000001141 37 1 0.000007888 0.000003921 0.000010082 38 1 -0.000016856 0.000011257 -0.000001689 39 8 -0.000032335 0.000024069 -0.000044211 40 1 -0.000003143 -0.000000429 -0.000001466 41 1 -0.000004671 0.000002100 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233200 RMS 0.000055113 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:45:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000000274 Current lowest Hessian eigenvalue = 0.0000011289 Pt227 Step number 1 out of a maximum of 300 Point Number: 227 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.633176 -0.361727 -1.045210 2 6 1.781059 -0.443131 0.779071 3 6 2.976943 -0.743204 1.434825 4 6 0.638919 -0.209377 1.542400 5 6 3.028048 -0.813772 2.817649 6 6 0.686563 -0.290304 2.929313 7 6 1.879008 -0.590565 3.568052 8 8 -1.453206 -0.224019 -2.366382 9 14 -2.683904 0.730230 -1.873029 10 1 -0.560849 -0.087227 -2.006092 11 6 2.087948 -2.092338 -1.578920 12 6 3.274673 0.329388 -1.605997 13 6 -2.672032 1.043609 -0.039829 14 6 -3.133273 0.081708 0.863988 15 6 -2.144495 2.231513 0.469667 16 6 -3.065818 0.299780 2.232536 17 6 -2.071075 2.454841 1.838846 18 6 -2.533811 1.487961 2.720238 19 1 -3.554648 -0.845032 0.490924 20 1 -1.787487 2.997583 -0.211156 21 1 -3.429916 -0.453194 2.920423 22 1 -1.658055 3.381220 2.217460 23 1 -2.483412 1.660828 3.788320 24 1 3.073948 0.989651 -2.451102 25 1 3.726840 0.937107 -0.822179 26 6 3.203200 -1.913420 -2.610375 27 6 4.146739 -0.851028 -2.050033 28 1 1.917687 -0.649062 4.648433 29 1 3.878621 -0.925243 0.861555 30 1 -0.297993 0.040362 1.055154 31 1 3.716501 -2.855133 -2.810863 32 1 2.780233 -1.563083 -3.556182 33 1 4.684335 -1.266933 -1.194480 34 1 2.448497 -2.654917 -0.715629 35 1 1.217331 -2.608937 -1.981216 36 1 3.963175 -1.044582 3.312251 37 1 -0.212802 -0.110952 3.504216 38 1 4.894952 -0.540965 -2.781299 39 8 -4.065976 -0.070337 -2.241256 40 1 -4.021725 -0.703740 -2.961289 41 1 -2.628343 2.038319 -2.560154 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11643 NET REACTION COORDINATE UP TO THIS POINT = 26.35578 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. Point Number228 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:45:12 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.630217 -0.363271 -1.042861 2 6 0 1.780068 -0.443780 0.781270 3 6 0 2.976719 -0.743729 1.435682 4 6 0 0.638949 -0.209269 1.545865 5 6 0 3.029568 -0.813447 2.818472 6 6 0 0.688359 -0.289265 2.932770 7 6 0 1.881529 -0.589436 3.570183 8 8 0 -1.453895 -0.222545 -2.370496 9 14 0 -2.684471 0.730753 -1.875045 10 1 0 -0.562373 -0.089302 -2.005814 11 6 0 2.088116 -2.092972 -1.576691 12 6 0 3.269788 0.331189 -1.605303 13 6 0 -2.670423 1.042920 -0.041614 14 6 0 -3.132035 0.081033 0.862015 15 6 0 -2.141369 2.230052 0.468139 16 6 0 -3.063522 0.298366 2.230640 17 6 0 -2.066867 2.452622 1.837373 18 6 0 -2.530088 1.485794 2.718584 19 1 0 -3.554620 -0.845070 0.488747 20 1 0 -1.784073 2.996122 -0.212531 21 1 0 -3.427966 -0.454574 2.918380 22 1 0 -1.652710 3.378404 2.216193 23 1 0 -2.478986 1.658159 3.786711 24 1 0 3.066854 0.991534 -2.449809 25 1 0 3.721753 0.939306 -0.821678 26 6 0 3.201374 -1.911693 -2.609879 27 6 0 4.143565 -0.847380 -2.050912 28 1 0 1.921551 -0.647274 4.650549 29 1 0 3.877609 -0.926327 0.861339 30 1 0 -0.298503 0.040288 1.059594 31 1 0 3.716328 -2.852317 -2.811246 32 1 0 2.776193 -1.562172 -3.554991 33 1 0 4.683421 -1.262260 -1.196285 34 1 0 2.451298 -2.654520 -0.713831 35 1 0 1.218107 -2.611674 -1.977573 36 1 0 3.965244 -1.044213 3.312048 37 1 0 -0.210217 -0.109358 3.508724 38 1 0 4.889953 -0.535650 -2.783334 39 8 0 -4.066849 -0.069761 -2.242358 40 1 0 -4.022717 -0.704087 -2.961592 41 1 0 -2.630396 2.039281 -2.561419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832045 0.000000 3 C 2.846224 1.396495 0.000000 4 C 2.776298 1.393469 2.400615 0.000000 5 C 4.131674 2.418284 1.385555 2.774818 0.000000 6 C 4.086344 2.417573 2.772075 1.390088 2.401893 7 C 4.625416 2.794557 2.404026 2.405492 1.390411 8 O 3.360679 4.521182 5.864210 4.440502 6.883022 9 Si 4.528350 5.326129 6.721911 4.861213 7.554066 10 H 2.410350 3.657939 4.979693 3.751265 6.058066 11 C 1.867221 2.893909 3.418254 3.924128 4.673433 12 C 1.867300 2.918145 3.238661 4.140443 4.575772 13 C 4.634153 4.763852 6.104485 3.878146 6.641995 14 C 5.148300 4.940719 6.190816 3.843468 6.526344 15 C 4.820093 4.756584 5.997860 3.852525 6.444031 16 C 5.760621 5.109973 6.180811 3.799329 6.221529 17 C 5.467488 4.929849 5.984628 3.806847 6.132162 18 C 5.905560 5.104301 6.077955 3.780384 6.017164 19 H 5.427752 5.357752 6.600405 4.371244 6.984279 20 H 4.861310 5.052095 6.274411 4.386060 6.846235 21 H 6.425339 5.629475 6.580425 4.299276 6.468270 22 H 5.949720 5.334048 6.247623 4.309575 6.313326 23 H 6.655560 5.620531 6.407895 4.269683 6.114776 24 H 2.424649 3.762421 4.256324 4.827220 5.569033 25 H 2.473894 2.872718 2.912621 4.053167 4.099020 26 C 2.705863 3.959137 4.216773 5.170540 5.540998 27 C 2.750900 3.710830 3.678126 5.062245 4.995303 28 H 5.707928 3.877209 3.384974 3.387621 2.147514 29 H 2.998963 2.153820 1.083889 3.386985 2.135951 30 H 2.881516 2.152266 3.388688 1.085152 3.859867 31 H 3.697891 4.738810 4.798912 5.953182 6.026803 32 H 3.010220 4.587616 5.061311 5.693583 6.422291 33 H 3.186499 3.606950 3.179458 4.998593 4.365196 34 H 2.456066 2.751953 2.923627 3.790790 4.025061 35 H 2.469583 3.553417 4.269923 4.303672 5.432961 36 H 4.988112 3.397110 2.142014 3.857560 1.082756 37 H 4.916156 3.392946 3.854412 2.141000 3.386502 38 H 3.699303 4.731408 4.637225 6.076144 5.909183 39 O 5.829365 6.593076 7.974588 6.042734 8.747811 40 H 5.979411 6.910072 8.266178 6.503319 9.118982 41 H 5.121630 6.065588 7.427092 5.710900 8.313632 6 7 8 9 10 6 C 0.000000 7 C 1.385659 0.000000 8 O 5.719994 6.822853 0.000000 9 Si 5.960831 7.227847 1.633574 0.000000 10 H 5.098424 6.108562 0.972398 2.278792 0.000000 11 C 5.054495 5.365968 4.083438 5.553380 3.350214 12 C 5.257646 5.436954 4.817190 5.973744 3.875910 13 C 4.680074 6.035721 2.916339 1.859870 3.095785 14 C 4.361256 5.737554 3.654783 2.848499 3.854428 15 C 4.519814 5.809982 3.813882 2.834320 3.740731 16 C 3.861982 5.199624 4.902315 4.145756 4.934934 17 C 4.038454 5.276986 5.023784 4.138637 4.847160 18 C 3.681727 4.949158 5.474975 4.657827 5.354696 19 H 4.927986 6.253984 3.602201 2.971176 3.968320 20 H 5.176833 6.371953 3.889170 2.950689 3.772035 21 H 4.119669 5.351054 5.650044 4.993467 5.709005 22 H 4.409749 5.483419 5.834730 4.981247 5.571280 23 H 3.814938 4.910464 6.519129 5.740888 6.346682 24 H 6.022444 6.335989 4.681607 5.785854 3.812693 25 H 4.980637 5.001192 5.525945 6.495598 4.562230 26 C 6.298292 6.456277 4.958030 6.493511 4.225139 27 C 6.089912 6.064656 5.641286 7.010243 4.766819 28 H 2.144690 1.082653 7.801865 8.105417 7.126596 29 H 3.855903 3.381666 6.274153 7.300316 5.351132 30 H 2.142730 3.384102 3.628984 3.844697 3.079472 31 H 6.980799 7.014966 5.817316 7.394937 5.156574 32 H 6.933281 7.246705 4.592524 6.156182 3.964255 33 H 5.827206 5.569785 6.334542 7.662810 5.435947 34 H 4.690425 4.789779 4.889742 6.259762 4.163145 35 H 5.457626 5.941983 3.605817 5.139304 3.087599 36 H 3.384047 2.148331 7.895157 8.618304 7.049172 37 H 1.082371 2.147010 6.010388 5.984371 5.525807 38 H 7.098447 7.029985 6.364973 7.733089 5.525543 39 O 7.031510 8.333000 2.620552 1.639118 3.512505 40 H 7.557104 8.805530 2.679576 2.242822 3.642178 41 H 6.828058 8.053829 2.556651 1.478607 3.019318 11 12 13 14 15 11 C 0.000000 12 C 2.696984 0.000000 13 C 5.902032 6.183671 0.000000 14 C 6.158211 6.865390 1.398163 0.000000 15 C 6.384231 6.097988 1.396076 2.398924 0.000000 16 C 6.837664 7.404482 2.423227 1.387466 2.772757 17 C 7.041459 6.695699 2.425311 2.776750 1.389204 18 C 7.251536 7.325823 2.799023 2.404692 2.401983 19 H 6.137081 7.234721 2.151185 1.084239 3.384387 20 H 6.538628 5.880747 2.151703 3.386649 1.085282 21 H 7.301861 8.120409 3.402635 2.145481 3.855675 22 H 7.636472 6.936883 3.404103 3.859385 2.147834 23 H 7.980945 7.992688 3.882169 3.386391 3.384371 24 H 3.351782 1.091067 6.222410 7.086848 6.097043 25 H 3.526121 1.090022 6.440431 7.109561 6.140509 26 C 1.529602 2.458531 7.057176 7.492468 7.427863 27 C 2.449746 1.533322 7.351255 7.891860 7.437513 28 H 6.395022 6.473856 6.779335 6.357842 6.502220 29 H 3.241502 2.834628 6.897100 7.081658 6.807747 30 H 4.146897 4.463071 2.800702 2.840704 2.922505 31 H 2.179863 3.433425 7.977112 8.306471 8.420062 32 H 2.160756 2.762197 6.985410 7.557594 7.399253 33 H 2.751436 2.169040 7.792698 8.192825 7.845018 34 H 1.091680 3.221662 6.352556 6.414059 6.807987 35 H 1.089345 3.606719 5.676677 5.851296 6.380430 36 H 5.340719 5.153226 7.722387 7.592115 7.489950 37 H 5.922711 6.201434 4.470488 3.946940 4.295037 38 H 3.425132 2.182682 8.195621 8.832959 8.225611 39 O 6.513071 7.375151 2.833962 3.245573 4.042698 40 H 6.417884 7.489456 3.661558 4.003711 4.889959 41 H 6.348981 6.216422 2.709936 3.975711 3.074697 16 17 18 19 20 16 C 0.000000 17 C 2.405992 0.000000 18 C 1.390189 1.387755 0.000000 19 H 2.140751 3.860955 3.384490 0.000000 20 H 3.857973 2.139502 3.380690 4.287351 0.000000 21 H 1.082924 3.387176 2.147355 2.464071 4.940880 22 H 3.387806 1.082637 2.145731 4.943588 2.462133 23 H 2.147574 2.144979 1.083151 4.277816 4.273990 24 H 7.743939 6.846152 7.634287 7.473429 5.705723 25 H 7.467758 6.547427 7.205389 7.605710 5.908948 26 C 8.219727 8.159636 8.531418 7.508837 7.395174 27 C 8.460882 8.036059 8.528156 8.106290 7.299934 28 H 5.621490 5.781937 5.300902 6.881001 7.117270 29 H 7.180122 6.907006 7.094101 7.442006 6.970900 30 H 3.013848 3.090535 3.133960 3.422284 3.544315 31 H 9.017416 9.121260 9.402975 8.233206 8.438718 32 H 8.428369 8.285613 8.763815 7.546208 7.262651 33 H 8.613623 8.280689 8.655213 8.418949 7.805771 34 H 6.913949 7.280478 7.330613 6.386812 7.079507 35 H 6.671562 7.140865 7.272696 5.655312 6.601199 36 H 7.237093 7.126632 6.995890 8.034865 7.861400 37 H 3.152949 3.578311 2.924147 4.565804 5.095956 38 H 9.438924 8.870065 9.455916 9.061626 7.976532 39 O 4.598901 5.196782 5.421470 2.884860 4.327921 40 H 5.374407 6.067968 6.268008 3.484800 5.124491 41 H 5.116855 4.453962 5.309882 4.298509 2.673776 21 22 23 24 25 21 H 0.000000 22 H 4.282093 0.000000 23 H 2.473500 2.471539 0.000000 24 H 8.549349 7.052872 8.372270 0.000000 25 H 8.188371 6.637975 7.759070 1.755684 0.000000 26 C 8.754028 8.650910 9.269665 2.910747 3.405386 27 C 9.065112 8.346391 9.176805 2.167955 2.209341 28 H 5.626267 5.908258 5.042417 7.376482 5.975218 29 H 7.604301 7.137981 7.459468 3.911421 2.517425 30 H 3.673352 3.783466 3.848269 4.954433 4.528783 31 H 9.466717 9.639689 10.112336 3.915054 4.281917 32 H 9.034539 8.793807 9.585824 2.797736 3.823934 33 H 9.131124 8.563138 9.201042 3.043714 2.431466 34 H 7.252481 7.862830 7.947439 4.084879 3.813302 35 H 7.085862 7.855590 8.070126 4.077251 4.495975 36 H 7.427127 7.233384 7.004014 6.176598 4.591441 37 H 3.289619 3.989475 2.889413 6.888778 5.942429 38 H 10.084835 9.117101 10.113335 2.401504 2.718139 39 O 5.214352 6.131605 6.469674 7.215199 7.981157 40 H 5.915240 7.006649 7.314568 7.307467 8.201024 41 H 6.073189 5.057143 6.361362 5.793866 6.677308 26 27 28 29 30 26 C 0.000000 27 C 1.527393 0.000000 28 H 7.480007 7.063070 0.000000 29 H 3.671184 2.925435 4.273423 0.000000 30 H 5.433637 5.495014 4.277422 4.291103 0.000000 31 H 1.091100 2.186415 7.985099 4.150099 6.282471 32 H 1.093700 2.154735 8.300501 4.595800 5.772004 33 H 2.148599 1.092684 6.495506 2.235173 5.621850 34 H 2.170116 2.813771 5.752064 2.739010 4.238920 35 H 2.196163 3.417077 6.948791 4.239429 4.307829 36 H 6.033676 5.369533 2.475040 2.455108 4.942594 37 H 7.233579 7.099975 2.477408 4.938259 2.455285 38 H 2.185150 1.091198 8.005403 3.802777 6.482274 39 O 7.506987 8.249378 9.149132 8.572109 5.011530 40 H 7.332770 8.218153 9.658274 8.779485 5.531167 41 H 7.044295 7.381055 8.941492 7.928696 4.748203 31 32 33 34 35 31 H 0.000000 32 H 1.761103 0.000000 33 H 2.464072 3.048107 0.000000 34 H 2.457350 3.061203 2.674607 0.000000 35 H 2.644622 2.453025 3.799965 1.766250 0.000000 36 H 6.389517 6.988444 4.570382 4.592693 6.163099 37 H 7.929918 7.805471 6.885781 5.602810 6.196866 38 H 2.597137 2.473293 1.757653 3.836599 4.294366 39 O 8.285173 7.125835 8.892893 7.176602 5.870451 40 H 8.033077 6.878490 8.900827 7.125272 5.663340 41 H 8.016923 6.571823 8.139759 7.160235 6.064918 36 37 38 39 40 36 H 0.000000 37 H 4.283353 0.000000 38 H 6.186066 8.110700 0.000000 39 O 9.814046 6.924603 8.985211 0.000000 40 H 10.162765 7.533515 8.916044 0.960008 0.000000 41 H 9.354572 6.878993 7.952054 2.571625 3.102381 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3475767 0.2057188 0.1433688 Leave Link 202 at Sat Mar 3 14:45:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.0820097044 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027847034 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.0792250010 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 393.255 Ang**2 GePol: Cavity volume = 495.517 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146648214 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.0645601796 Hartrees. Leave Link 301 at Sat Mar 3 14:45:13 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41123 LenP2D= 88669. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 14:45:16 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:45:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000051 0.000018 Rot= 1.000000 -0.000001 -0.000014 -0.000036 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18674461889 Leave Link 401 at Sat Mar 3 14:45:23 2018, MaxMem= 3087007744 cpu: 86.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-14 for 1934 125. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-14 for 2400 2379. E= -1403.72557018679 DIIS: error= 8.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72557018679 IErMin= 1 ErrMin= 8.90D-05 ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.11D-03 OVMax= 7.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 E= -1403.72558851455 Delta-E= -0.000018327759 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72558851455 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-01 0.109D+01 Coeff: -0.929D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.21D-04 DE=-1.83D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.09D+00 E= -1403.72558928777 Delta-E= -0.000000773215 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72558928777 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.480D+00 0.577D+00 Coeff: -0.571D-01 0.480D+00 0.577D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=5.71D-05 DE=-7.73D-07 OVMax= 9.29D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 1.00D+00 1.10D+00 7.84D-01 E= -1403.72558945020 Delta-E= -0.000000162432 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72558945020 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.864D-01 0.197D+00 0.888D+00 Coeff: 0.136D-02-0.864D-01 0.197D+00 0.888D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.75D-05 DE=-1.62D-07 OVMax= 3.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.10D+00 9.23D-01 9.92D-01 E= -1403.72558947163 Delta-E= -0.000000021433 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72558947163 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.569D-01 0.629D-01 0.381D+00 0.611D+00 Coeff: 0.284D-02-0.569D-01 0.629D-01 0.381D+00 0.611D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=3.40D-06 DE=-2.14D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-08 CP: 1.00D+00 1.10D+00 9.36D-01 1.03D+00 8.86D-01 E= -1403.72558947316 Delta-E= -0.000000001522 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72558947316 IErMin= 6 ErrMin= 5.37D-07 ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.122D-01-0.966D-04 0.363D-01 0.259D+00 0.716D+00 Coeff: 0.103D-02-0.122D-01-0.966D-04 0.363D-01 0.259D+00 0.716D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=1.76D-06 DE=-1.52D-09 OVMax= 4.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.10D+00 9.42D-01 1.04D+00 9.71D-01 CP: 9.56D-01 E= -1403.72558947341 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72558947341 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-05 0.266D-02-0.723D-02-0.330D-01 0.130D-01 0.250D+00 Coeff-Com: 0.775D+00 Coeff: 0.763D-05 0.266D-02-0.723D-02-0.330D-01 0.130D-01 0.250D+00 Coeff: 0.775D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=5.85D-07 DE=-2.50D-10 OVMax= 2.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 1.10D+00 9.43D-01 1.04D+00 9.94D-01 CP: 1.03D+00 8.67D-01 E= -1403.72558947333 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72558947341 IErMin= 8 ErrMin= 5.84D-08 ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-04 0.263D-02-0.387D-02-0.215D-01-0.204D-01 0.582D-01 Coeff-Com: 0.400D+00 0.585D+00 Coeff: -0.983D-04 0.263D-02-0.387D-02-0.215D-01-0.204D-01 0.582D-01 Coeff: 0.400D+00 0.585D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=1.44D-07 DE= 7.32D-11 OVMax= 4.45D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72558947 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0035 KE= 1.398791420155D+03 PE=-6.865045263304D+03 EE= 2.280463693496D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 9550.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.62907839D+02 Leave Link 801 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:58:46 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:58:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41123 LenP2D= 88669. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 382 Leave Link 701 at Sat Mar 3 14:59:07 2018, MaxMem= 3087007744 cpu: 238.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:59:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:02:59 2018, MaxMem= 3087007744 cpu: 2787.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54935321D+00-3.72614977D-01 4.97826279D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000229597 -0.000124857 0.000183478 2 6 -0.000032136 -0.000019249 0.000068591 3 6 -0.000006555 -0.000016105 0.000026710 4 6 0.000001257 0.000001494 0.000106438 5 6 0.000045620 0.000010445 0.000024451 6 6 0.000056073 0.000030089 0.000104253 7 6 0.000077555 0.000033768 0.000064749 8 8 0.000202771 0.000087655 -0.000052281 9 14 -0.000041105 0.000035378 -0.000147142 10 1 -0.000222750 -0.000026060 -0.000108818 11 6 0.000008789 -0.000018611 0.000066742 12 6 -0.000152575 0.000054445 0.000019396 13 6 0.000048558 -0.000021637 -0.000057268 14 6 0.000037563 -0.000021257 -0.000061729 15 6 0.000094217 -0.000045511 -0.000047598 16 6 0.000069664 -0.000041730 -0.000056705 17 6 0.000126235 -0.000067587 -0.000044413 18 6 0.000111385 -0.000067382 -0.000051870 19 1 0.000000693 0.000001654 -0.000005097 20 1 0.000009026 -0.000003933 -0.000003642 21 1 0.000005317 -0.000003133 -0.000005147 22 1 0.000014242 -0.000007111 -0.000002956 23 1 0.000011844 -0.000006943 -0.000002791 24 1 -0.000018155 0.000001899 0.000006410 25 1 -0.000014002 0.000005505 0.000001492 26 6 -0.000056179 0.000052709 0.000013786 27 6 -0.000097471 0.000111177 -0.000025838 28 1 0.000010230 0.000004734 0.000003950 29 1 -0.000003782 -0.000002663 0.000000720 30 1 -0.000000393 -0.000000253 0.000010500 31 1 -0.000002032 0.000010085 -0.000001103 32 1 -0.000009209 0.000000436 0.000006598 33 1 -0.000004091 0.000014374 -0.000007927 34 1 0.000006415 0.000003393 0.000002456 35 1 0.000004090 -0.000007141 0.000009728 36 1 0.000004831 0.000001127 -0.000000951 37 1 0.000007150 0.000004282 0.000011085 38 1 -0.000016705 0.000012563 -0.000002987 39 8 -0.000041227 0.000019069 -0.000047978 40 1 -0.000001478 0.000003981 0.000005143 41 1 -0.000004085 0.000000902 -0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229597 RMS 0.000059277 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:02:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 300 Point Number: 228 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.630217 -0.363271 -1.042861 2 6 1.780068 -0.443780 0.781270 3 6 2.976719 -0.743729 1.435682 4 6 0.638949 -0.209269 1.545865 5 6 3.029568 -0.813447 2.818472 6 6 0.688359 -0.289265 2.932770 7 6 1.881529 -0.589436 3.570183 8 8 -1.453895 -0.222545 -2.370496 9 14 -2.684471 0.730753 -1.875045 10 1 -0.562373 -0.089302 -2.005814 11 6 2.088116 -2.092972 -1.576691 12 6 3.269788 0.331189 -1.605303 13 6 -2.670423 1.042920 -0.041614 14 6 -3.132035 0.081033 0.862015 15 6 -2.141369 2.230052 0.468139 16 6 -3.063522 0.298366 2.230640 17 6 -2.066867 2.452622 1.837373 18 6 -2.530088 1.485794 2.718584 19 1 -3.554620 -0.845070 0.488747 20 1 -1.784073 2.996122 -0.212531 21 1 -3.427966 -0.454574 2.918380 22 1 -1.652710 3.378404 2.216193 23 1 -2.478986 1.658159 3.786711 24 1 3.066854 0.991534 -2.449809 25 1 3.721753 0.939306 -0.821678 26 6 3.201374 -1.911693 -2.609879 27 6 4.143565 -0.847380 -2.050912 28 1 1.921551 -0.647274 4.650549 29 1 3.877609 -0.926327 0.861339 30 1 -0.298503 0.040288 1.059594 31 1 3.716328 -2.852317 -2.811246 32 1 2.776193 -1.562172 -3.554991 33 1 4.683421 -1.262260 -1.196285 34 1 2.451298 -2.654520 -0.713831 35 1 1.218107 -2.611674 -1.977573 36 1 3.965244 -1.044213 3.312048 37 1 -0.210217 -0.109358 3.508724 38 1 4.889953 -0.535650 -2.783334 39 8 -4.066849 -0.069761 -2.242358 40 1 -4.022717 -0.704087 -2.961592 41 1 -2.630396 2.039281 -2.561419 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11640 NET REACTION COORDINATE UP TO THIS POINT = 26.47218 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. Point Number229 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:03:00 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.627233 -0.364759 -1.040595 2 6 0 1.778970 -0.444447 0.783443 3 6 0 2.976410 -0.744306 1.436481 4 6 0 0.638902 -0.209206 1.549360 5 6 0 3.031076 -0.813163 2.819241 6 6 0 0.690157 -0.288267 2.936264 7 6 0 1.884078 -0.588327 3.572314 8 8 0 -1.454533 -0.221427 -2.374004 9 14 0 -2.684969 0.731261 -1.877047 10 1 0 -0.563624 -0.088692 -2.009904 11 6 0 2.088369 -2.093581 -1.574354 12 6 0 3.264888 0.333001 -1.604509 13 6 0 -2.668966 1.042337 -0.043461 14 6 0 -3.130914 0.080429 0.859956 15 6 0 -2.138254 2.228625 0.466572 16 6 0 -3.061248 0.296957 2.228666 17 6 0 -2.062577 2.450375 1.835873 18 6 0 -2.526304 1.483589 2.716881 19 1 0 -3.554720 -0.845019 0.486447 20 1 0 -1.780535 2.994655 -0.213927 21 1 0 -3.425949 -0.456008 2.916239 22 1 0 -1.647041 3.375458 2.214929 23 1 0 -2.474295 1.655344 3.785071 24 1 0 3.059680 0.993533 -2.448312 25 1 0 3.716638 0.941456 -0.821025 26 6 0 3.199507 -1.909899 -2.609385 27 6 0 4.140370 -0.843633 -2.051885 28 1 0 1.925524 -0.645437 4.652670 29 1 0 3.876485 -0.927498 0.861029 30 1 0 -0.299100 0.040169 1.064082 31 1 0 3.716134 -2.849395 -2.811714 32 1 0 2.771977 -1.561198 -3.553745 33 1 0 4.682666 -1.257466 -1.198288 34 1 0 2.454413 -2.653888 -0.711861 35 1 0 1.218986 -2.614618 -1.973602 36 1 0 3.967338 -1.043875 3.311735 37 1 0 -0.207579 -0.107756 3.513345 38 1 0 4.884764 -0.530128 -2.785595 39 8 0 -4.067632 -0.069219 -2.243402 40 1 0 -4.023855 -0.703925 -2.962301 41 1 0 -2.631838 2.040106 -2.562850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832072 0.000000 3 C 2.846092 1.396509 0.000000 4 C 2.776483 1.393457 2.400629 0.000000 5 C 4.131606 2.418304 1.385552 2.774863 0.000000 6 C 4.086486 2.417549 2.772052 1.390101 2.401898 7 C 4.625460 2.794557 2.404017 2.405523 1.390423 8 O 3.360924 4.524904 5.867406 4.446954 6.887717 9 Si 4.527251 5.327968 6.723688 4.865476 7.557350 10 H 2.411562 3.662935 4.983898 3.758850 6.063610 11 C 1.867182 2.893886 3.416766 3.925482 4.672455 12 C 1.867292 2.917994 3.239047 4.139647 4.575797 13 C 4.629420 4.762188 6.103490 3.878843 6.642923 14 C 5.142981 4.938452 6.189667 3.843264 6.527437 15 C 4.814155 4.752932 5.994900 3.850719 6.442787 16 C 5.753937 5.105493 6.177791 3.795888 6.220737 17 C 5.460197 4.923930 5.979707 3.801770 6.128867 18 C 5.898041 5.098126 6.073121 3.774545 6.014152 19 H 5.423573 5.356950 6.600634 4.372700 6.986820 20 H 4.856123 5.048985 6.271539 4.384927 6.844793 21 H 6.418685 5.624956 6.577461 4.295612 6.467623 22 H 5.942099 5.327136 6.241373 4.303293 6.308290 23 H 6.647586 5.613301 6.401904 4.262270 6.110276 24 H 2.424567 3.761946 4.256599 4.825777 5.568849 25 H 2.473867 2.872212 2.913085 4.051568 4.098807 26 C 2.705662 3.959389 4.216327 5.171481 5.540865 27 C 2.750979 3.711421 3.678773 5.062780 4.995931 28 H 5.707979 3.877215 3.384968 3.387659 2.147520 29 H 2.998663 2.153817 1.083900 3.386988 2.135973 30 H 2.881734 2.152205 3.388665 1.085140 3.859901 31 H 3.697807 4.739360 4.798515 5.954739 6.026872 32 H 3.009622 4.587417 5.060776 5.693818 6.421965 33 H 3.187077 3.608284 3.180669 5.000045 4.366428 34 H 2.456095 2.752051 2.921362 3.792844 4.023616 35 H 2.469621 3.553100 4.267935 4.305085 5.431413 36 H 4.987992 3.397136 2.142022 3.857607 1.082758 37 H 4.916396 3.392948 3.854392 2.141041 3.386483 38 H 3.699173 4.731948 4.638277 6.076362 5.910199 39 O 5.828000 6.594342 7.975952 6.046164 8.750741 40 H 5.978528 6.911636 8.267686 6.507007 9.121964 41 H 5.122531 6.068435 7.429673 5.715541 8.317250 6 7 8 9 10 6 C 0.000000 7 C 1.385656 0.000000 8 O 5.727400 6.829322 0.000000 9 Si 5.966479 7.232775 1.633570 0.000000 10 H 5.106503 6.115721 0.971549 2.278175 0.000000 11 C 5.055673 5.366163 4.086143 5.554828 3.352962 12 C 5.256788 5.436448 4.813777 5.969396 3.872941 13 C 4.683265 6.038469 2.916055 1.859856 3.094930 14 C 4.364353 5.740581 3.655115 2.848444 3.854306 15 C 4.520402 5.810336 3.813017 2.834351 3.739298 16 C 3.862153 5.200517 4.902532 4.145731 4.934808 17 C 4.035910 5.274944 5.023078 4.138660 4.846001 18 C 3.678753 4.947330 5.474750 4.657827 5.354128 19 H 4.932601 6.258513 3.603031 2.971065 3.968685 20 H 5.177413 6.372031 3.887852 2.950750 3.770072 21 H 4.119572 5.352040 5.650502 4.993420 5.709178 22 H 4.405190 5.479315 5.833777 4.981299 5.569861 23 H 3.809443 4.906602 6.518925 5.740896 6.346185 24 H 6.020905 6.335002 4.675443 5.778938 3.806802 25 H 4.978857 4.999994 5.523138 6.491528 4.560184 26 C 6.299266 6.456803 4.956454 6.491464 4.223426 27 C 6.090487 6.065282 5.638603 7.006862 4.764374 28 H 2.144704 1.082659 7.808888 8.111051 7.134124 29 H 3.855891 3.381684 6.275646 7.300768 5.353543 30 H 2.142794 3.384155 3.636467 3.849704 3.088036 31 H 6.982489 7.016029 5.816666 7.393836 5.155647 32 H 6.933580 7.246761 4.588046 6.151824 3.959539 33 H 5.828721 5.571219 6.334106 7.661449 5.435836 34 H 4.692288 4.790195 4.894839 6.263396 4.168176 35 H 5.458786 5.941833 3.610456 5.142479 3.091814 36 H 3.384056 2.148348 7.899414 8.621355 7.054207 37 H 1.082375 2.146964 6.019027 5.991472 5.534746 38 H 7.098795 7.030683 6.360142 7.727705 5.521005 39 O 7.036582 8.337559 2.620784 1.639128 3.511834 40 H 7.562259 8.810121 2.679611 2.242800 3.641260 41 H 6.833537 8.058685 2.556607 1.478589 3.019112 11 12 13 14 15 11 C 0.000000 12 C 2.696925 0.000000 13 C 5.899988 6.176621 0.000000 14 C 6.155737 6.858838 1.398150 0.000000 15 C 6.380532 6.089064 1.396091 2.398932 0.000000 16 C 6.833461 7.396926 2.423228 1.387482 2.772767 17 C 7.036160 6.685909 2.425320 2.776762 1.389203 18 C 7.246106 7.316841 2.799026 2.404701 2.401989 19 H 6.135981 7.229583 2.151156 1.084238 3.384384 20 H 6.535238 5.871492 2.151724 3.386660 1.085285 21 H 7.297587 8.113383 3.402628 2.145486 3.855681 22 H 7.630357 6.926160 3.404132 3.859411 2.147852 23 H 7.974696 7.983381 3.882181 3.386415 3.384377 24 H 3.352241 1.091062 6.213137 7.078266 6.086092 25 H 3.525651 1.090019 6.433562 7.103241 6.131433 26 C 1.529594 2.458588 7.052563 7.488121 7.421630 27 C 2.449718 1.533324 7.345591 7.886969 7.429839 28 H 6.395269 6.473293 6.783183 6.362322 6.503687 29 H 3.238549 2.835804 6.895018 7.079517 6.803954 30 H 4.149005 4.461965 2.801295 2.839447 2.920419 31 H 2.179893 3.433454 7.973600 8.303438 8.414707 32 H 2.160727 2.762331 6.978850 7.551146 7.391621 33 H 2.751525 2.169031 7.789045 8.190138 7.838976 34 H 1.091708 3.221055 6.352782 6.414278 6.805896 35 H 1.089360 3.606993 5.675820 5.849270 6.378284 36 H 5.339127 5.153511 7.723351 7.593449 7.488822 37 H 5.924487 6.200380 4.475713 3.952439 4.297558 38 H 3.425101 2.182649 8.188455 8.826886 8.216453 39 O 6.514754 7.371283 2.834001 3.245098 4.043086 40 H 6.420033 7.486293 3.661255 4.002774 4.890043 41 H 6.351759 6.213212 2.710027 3.975552 3.075153 16 17 18 19 20 16 C 0.000000 17 C 2.406001 0.000000 18 C 1.390186 1.387766 0.000000 19 H 2.140782 3.860966 3.384507 0.000000 20 H 3.857987 2.139502 3.380700 4.287348 0.000000 21 H 1.082922 3.387187 2.147356 2.464102 4.940891 22 H 3.387822 1.082650 2.145746 4.943613 2.462148 23 H 2.147586 2.144984 1.083159 4.277855 4.273996 24 H 7.734668 6.834775 7.623817 7.466148 5.694264 25 H 7.460277 6.537222 7.196181 7.600896 5.899416 26 C 8.214256 8.152414 8.524658 7.505846 7.388755 27 C 8.455020 8.027559 8.520660 8.102934 7.291616 28 H 5.624216 5.781293 5.300831 6.886968 7.118210 29 H 7.176479 6.901652 7.088951 7.441097 6.967115 30 H 3.008597 3.084576 3.126603 3.422905 3.543578 31 H 9.013205 9.114885 9.397241 8.231689 8.432958 32 H 8.421135 8.277295 8.755756 7.540766 7.255036 33 H 8.609788 8.273605 8.649346 8.418015 7.798877 34 H 6.912069 7.276513 7.326836 6.388867 7.077341 35 H 6.667588 7.136870 7.267952 5.654343 6.599813 36 H 7.236843 7.123752 6.993520 8.037609 7.859903 37 H 3.155570 3.577564 2.922879 4.572638 5.098206 38 H 9.432179 8.860414 9.447552 9.057059 7.966417 39 O 4.598509 5.197027 5.421376 2.883925 4.328615 40 H 5.373501 6.067842 6.267455 3.483370 5.124992 41 H 5.116794 4.454340 5.310030 4.298124 2.674570 21 22 23 24 25 21 H 0.000000 22 H 4.282111 0.000000 23 H 2.473523 2.471535 0.000000 24 H 8.540665 7.040782 8.361694 0.000000 25 H 8.181479 6.626495 7.749413 1.755667 0.000000 26 C 8.748885 8.642803 9.262400 2.911257 3.405273 27 C 9.059895 8.336700 9.168900 2.168000 2.209322 28 H 5.629329 5.905371 5.040310 7.375397 5.973915 29 H 7.600772 7.131467 7.453422 3.912706 2.519493 30 H 3.667951 3.776977 3.839797 4.952496 4.526820 31 H 9.462932 9.632216 10.106020 3.915493 4.281751 32 H 9.027537 8.784981 9.577459 2.798465 3.824058 33 H 9.128051 8.554487 9.194587 3.043623 2.431213 34 H 7.250685 7.857546 7.942545 4.084763 3.812036 35 H 7.081353 7.851045 8.064441 4.078266 4.495815 36 H 7.427160 7.228744 7.000319 6.176812 4.591742 37 H 3.291766 3.986316 2.884503 6.886883 5.940293 38 H 10.078907 9.106225 10.104736 2.401299 2.718384 39 O 5.213756 6.132029 6.469569 7.209023 7.977436 40 H 5.914067 7.006735 7.313981 7.302193 8.198023 41 H 6.073023 5.057684 6.361522 5.788075 6.674139 26 27 28 29 30 26 C 0.000000 27 C 1.527402 0.000000 28 H 7.480598 7.063702 0.000000 29 H 3.669767 2.926045 4.273447 0.000000 30 H 5.434830 5.495384 4.277497 4.291051 0.000000 31 H 1.091096 2.186412 7.986285 4.148306 6.284383 32 H 1.093704 2.154758 8.300623 4.594751 5.772366 33 H 2.148633 1.092689 6.496932 2.235978 5.623181 34 H 2.170088 2.813386 5.752546 2.734354 4.241903 35 H 2.196203 3.417163 6.948694 4.236013 4.310452 36 H 6.033178 5.370145 2.475049 2.455149 4.942630 37 H 7.234900 7.100560 2.477356 4.938251 2.455432 38 H 2.185157 1.091210 8.006135 3.804261 6.482106 39 O 7.505555 8.246678 9.154549 8.572230 5.015301 40 H 7.331840 8.216018 9.663660 8.779705 5.535272 41 H 7.043386 7.378336 8.946811 7.930188 4.753530 31 32 33 34 35 31 H 0.000000 32 H 1.761105 0.000000 33 H 2.464054 3.048140 0.000000 34 H 2.457549 3.061229 2.674269 0.000000 35 H 2.644484 2.453227 3.800006 1.766299 0.000000 36 H 6.389024 6.987941 4.571392 4.590251 6.160800 37 H 7.932116 7.806023 6.887366 5.605474 6.198873 38 H 2.597186 2.473263 1.757671 3.836318 4.294457 39 O 8.284888 7.122026 8.892239 7.180752 5.873686 40 H 8.033252 6.875177 8.900655 7.129852 5.667068 41 H 8.016601 6.569054 8.138672 7.164474 6.069803 36 37 38 39 40 36 H 0.000000 37 H 4.283328 0.000000 38 H 6.187329 8.110918 0.000000 39 O 9.816835 6.931207 8.980636 0.000000 40 H 10.165544 7.540118 8.912067 0.959992 0.000000 41 H 9.357928 6.885527 7.947014 2.571537 3.102738 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3473748 0.2059310 0.1434328 Leave Link 202 at Sat Mar 3 15:03:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.2470265167 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027852568 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.2442412599 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-07 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.40% GePol: Cavity surface area = 393.291 Ang**2 GePol: Cavity volume = 495.544 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146649723 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.2295762876 Hartrees. Leave Link 301 at Sat Mar 3 15:03:01 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41121 LenP2D= 88683. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 15:03:03 2018, MaxMem= 3087007744 cpu: 30.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:03:03 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000017 0.000069 -0.000010 Rot= 1.000000 -0.000004 -0.000013 -0.000037 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18674606912 Leave Link 401 at Sat Mar 3 15:03:11 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 7.50D-15 for 3337 2973. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-14 for 2401 2377. E= -1403.72559054784 DIIS: error= 8.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72559054784 IErMin= 1 ErrMin= 8.74D-05 ErrMax= 8.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.35D-03 OVMax= 6.20D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1403.72560616962 Delta-E= -0.000015621776 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72560616962 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-01 0.109D+01 Coeff: -0.876D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.20D-04 DE=-1.56D-05 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.09D+00 E= -1403.72560683895 Delta-E= -0.000000669336 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72560683895 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.444D+00 0.607D+00 Coeff: -0.509D-01 0.444D+00 0.607D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=5.19D-05 DE=-6.69D-07 OVMax= 7.49D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.11D-07 CP: 1.00D+00 1.09D+00 8.83D-01 E= -1403.72560694634 Delta-E= -0.000000107389 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72560694634 IErMin= 4 ErrMin= 7.84D-06 ErrMax= 7.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.788D-01 0.242D+00 0.837D+00 Coeff: 0.268D-03-0.788D-01 0.242D+00 0.837D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.53D-05 DE=-1.07D-07 OVMax= 2.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.10D+00 1.02D+00 9.21D-01 E= -1403.72560696607 Delta-E= -0.000000019732 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72560696607 IErMin= 5 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.466D-01 0.574D-01 0.283D+00 0.704D+00 Coeff: 0.223D-02-0.466D-01 0.574D-01 0.283D+00 0.704D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.45D-06 DE=-1.97D-08 OVMax= 7.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.10D+00 1.04D+00 9.62D-01 9.84D-01 E= -1403.72560696671 Delta-E= -0.000000000639 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72560696671 IErMin= 6 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-03-0.120D-01-0.127D-02 0.317D-01 0.318D+00 0.662D+00 Coeff: 0.971D-03-0.120D-01-0.127D-02 0.317D-01 0.318D+00 0.662D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.44D-06 DE=-6.39D-10 OVMax= 4.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.10D+00 1.05D+00 9.67D-01 1.02D+00 CP: 9.65D-01 E= -1403.72560696691 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72560696691 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-04 0.273D-02-0.914D-02-0.317D-01 0.575D-02 0.249D+00 Coeff-Com: 0.783D+00 Coeff: 0.237D-04 0.273D-02-0.914D-02-0.317D-01 0.575D-02 0.249D+00 Coeff: 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.61D-07 DE=-2.01D-10 OVMax= 1.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 1.10D+00 1.05D+00 9.70D-01 1.06D+00 CP: 1.06D+00 8.80D-01 E= -1403.72560696690 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72560696691 IErMin= 8 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-04 0.257D-02-0.464D-02-0.195D-01-0.270D-01 0.674D-01 Coeff-Com: 0.392D+00 0.589D+00 Coeff: -0.786D-04 0.257D-02-0.464D-02-0.195D-01-0.270D-01 0.674D-01 Coeff: 0.392D+00 0.589D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.71D-07 DE= 1.23D-11 OVMax= 4.10D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72560697 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0035 KE= 1.398792788938D+03 PE=-6.865376099666D+03 EE= 2.280628127474D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 9563.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.63150101D+02 Leave Link 801 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:16:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:16:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41121 LenP2D= 88683. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 382 Leave Link 701 at Sat Mar 3 15:16:55 2018, MaxMem= 3087007744 cpu: 238.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:16:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:20:49 2018, MaxMem= 3087007744 cpu: 2804.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54788678D+00-3.72146356D-01 4.97554425D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000234208 -0.000115224 0.000181892 2 6 -0.000028912 -0.000020414 0.000067743 3 6 -0.000009109 -0.000014601 0.000026138 4 6 0.000003798 0.000000673 0.000106154 5 6 0.000046051 0.000011601 0.000020458 6 6 0.000054183 0.000031212 0.000104213 7 6 0.000080784 0.000034763 0.000061846 8 8 -0.000507858 0.000000079 -0.000392292 9 14 -0.000035057 0.000037107 -0.000129672 10 1 0.000453558 0.000035302 0.000232616 11 6 0.000009567 -0.000026547 0.000074411 12 6 -0.000142330 0.000056852 0.000020019 13 6 0.000046753 -0.000009909 -0.000047044 14 6 0.000033355 -0.000017787 -0.000056503 15 6 0.000090152 -0.000046085 -0.000045593 16 6 0.000069928 -0.000038333 -0.000058593 17 6 0.000130344 -0.000063370 -0.000044919 18 6 0.000113473 -0.000069529 -0.000048398 19 1 0.000000871 0.000002174 -0.000002622 20 1 0.000005313 -0.000003688 -0.000002639 21 1 0.000003332 -0.000002500 -0.000003583 22 1 0.000005937 -0.000012992 -0.000006280 23 1 0.000006892 -0.000006647 -0.000008397 24 1 -0.000012218 0.000001799 0.000005320 25 1 -0.000007656 0.000004710 0.000001561 26 6 -0.000058680 0.000054504 0.000010599 27 6 -0.000091372 0.000117423 -0.000031900 28 1 0.000007634 0.000003425 -0.000000006 29 1 -0.000004573 -0.000000794 0.000001141 30 1 -0.000000165 -0.000001766 0.000011106 31 1 -0.000001690 0.000007275 -0.000002101 32 1 -0.000005897 -0.000000537 0.000007364 33 1 -0.000005022 0.000012905 -0.000011347 34 1 0.000000727 0.000007673 -0.000007700 35 1 0.000013399 0.000001151 0.000011056 36 1 0.000002374 0.000001369 -0.000001425 37 1 0.000008242 0.000001678 0.000005851 38 1 -0.000016971 0.000006614 0.000002155 39 8 -0.000015788 0.000023884 -0.000036725 40 1 -0.000004382 -0.000007019 -0.000009858 41 1 -0.000004775 0.000003569 -0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507858 RMS 0.000089241 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:20:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 300 Point Number: 229 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.627233 -0.364759 -1.040595 2 6 1.778970 -0.444447 0.783443 3 6 2.976410 -0.744306 1.436481 4 6 0.638902 -0.209206 1.549360 5 6 3.031076 -0.813163 2.819241 6 6 0.690157 -0.288267 2.936264 7 6 1.884078 -0.588327 3.572314 8 8 -1.454533 -0.221427 -2.374004 9 14 -2.684969 0.731261 -1.877047 10 1 -0.563624 -0.088692 -2.009904 11 6 2.088369 -2.093581 -1.574354 12 6 3.264888 0.333001 -1.604509 13 6 -2.668966 1.042337 -0.043461 14 6 -3.130914 0.080429 0.859956 15 6 -2.138254 2.228625 0.466572 16 6 -3.061248 0.296957 2.228666 17 6 -2.062577 2.450375 1.835873 18 6 -2.526304 1.483589 2.716881 19 1 -3.554720 -0.845019 0.486447 20 1 -1.780535 2.994655 -0.213927 21 1 -3.425949 -0.456008 2.916239 22 1 -1.647041 3.375458 2.214929 23 1 -2.474295 1.655344 3.785071 24 1 3.059680 0.993533 -2.448312 25 1 3.716638 0.941456 -0.821025 26 6 3.199507 -1.909899 -2.609385 27 6 4.140370 -0.843633 -2.051885 28 1 1.925524 -0.645437 4.652670 29 1 3.876485 -0.927498 0.861029 30 1 -0.299100 0.040169 1.064082 31 1 3.716134 -2.849395 -2.811714 32 1 2.771977 -1.561198 -3.553745 33 1 4.682666 -1.257466 -1.198288 34 1 2.454413 -2.653888 -0.711861 35 1 1.218986 -2.614618 -1.973602 36 1 3.967338 -1.043875 3.311735 37 1 -0.207579 -0.107756 3.513345 38 1 4.884764 -0.530128 -2.785595 39 8 -4.067632 -0.069219 -2.243402 40 1 -4.023855 -0.703925 -2.962301 41 1 -2.631838 2.040106 -2.562850 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11612 NET REACTION COORDINATE UP TO THIS POINT = 26.58830 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. Point Number230 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:20:49 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.624436 -0.366472 -1.038217 2 6 0 1.778131 -0.445169 0.785602 3 6 0 2.976315 -0.744769 1.437354 4 6 0 0.639008 -0.209280 1.552697 5 6 0 3.032631 -0.812774 2.820067 6 6 0 0.691930 -0.287399 2.939580 7 6 0 1.886567 -0.587250 3.574361 8 8 0 -1.455147 -0.219522 -2.378573 9 14 0 -2.685549 0.731777 -1.878974 10 1 0 -0.565324 -0.094032 -2.004183 11 6 0 2.088740 -2.094326 -1.572158 12 6 0 3.260044 0.334794 -1.603954 13 6 0 -2.667348 1.041651 -0.045114 14 6 0 -3.129746 0.079819 0.858141 15 6 0 -2.135325 2.227265 0.465130 16 6 0 -3.059185 0.295712 2.226912 17 6 0 -2.058726 2.448360 1.834465 18 6 0 -2.522920 1.481644 2.715324 19 1 0 -3.554689 -0.845030 0.484446 20 1 0 -1.777316 2.993259 -0.215254 21 1 0 -3.424255 -0.457199 2.914348 22 1 0 -1.642142 3.372882 2.213679 23 1 0 -2.470279 1.652946 3.783538 24 1 0 3.052515 0.995400 -2.447128 25 1 0 3.711549 0.943665 -0.820651 26 6 0 3.197786 -1.908217 -2.608993 27 6 0 4.137259 -0.839972 -2.052918 28 1 0 1.929325 -0.643677 4.654698 29 1 0 3.875645 -0.928426 0.860879 30 1 0 -0.299560 0.039830 1.068414 31 1 0 3.716104 -2.846578 -2.812271 32 1 0 2.767929 -1.560334 -3.552595 33 1 0 4.681896 -1.252698 -1.200283 34 1 0 2.457469 -2.653593 -0.710145 35 1 0 1.219995 -2.617483 -1.969958 36 1 0 3.969430 -1.043335 3.311600 37 1 0 -0.205050 -0.106413 3.517666 38 1 0 4.879719 -0.524736 -2.787837 39 8 0 -4.068471 -0.068731 -2.244498 40 1 0 -4.024612 -0.704742 -2.962274 41 1 0 -2.634559 2.041136 -2.563951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831974 0.000000 3 C 2.845899 1.396491 0.000000 4 C 2.776439 1.393442 2.400637 0.000000 5 C 4.131411 2.418254 1.385529 2.774863 0.000000 6 C 4.086403 2.417508 2.772054 1.390089 2.401913 7 C 4.625292 2.794480 2.403988 2.405491 1.390425 8 O 3.361842 4.529570 5.871545 4.454265 6.893327 9 Si 4.526477 5.330066 6.725692 4.869767 7.560702 10 H 2.408809 3.660325 4.981049 3.757006 6.060962 11 C 1.867124 2.893999 3.415591 3.926811 4.671718 12 C 1.867364 2.917942 3.239678 4.138876 4.576089 13 C 4.624767 4.760567 6.102454 3.879409 6.643637 14 C 5.137860 4.936409 6.188653 3.843110 6.528459 15 C 4.808672 4.749710 5.992251 3.849218 6.441688 16 C 5.747683 5.101559 6.175214 3.792917 6.220193 17 C 5.453555 4.918749 5.975400 3.797396 6.126037 18 C 5.891109 5.092689 6.068914 3.769445 6.011612 19 H 5.419488 5.356263 6.600917 4.374064 6.989203 20 H 4.851492 5.046355 6.269049 4.384122 6.843585 21 H 6.412509 5.621078 6.575067 4.292512 6.467356 22 H 5.935329 5.321202 6.236015 4.297956 6.304041 23 H 6.640336 5.607022 6.396796 4.255843 6.106560 24 H 2.424693 3.761627 4.257135 4.824404 5.568953 25 H 2.473830 2.871762 2.913755 4.050009 4.098882 26 C 2.705503 3.959698 4.216111 5.172369 5.540936 27 C 2.751018 3.711947 3.679519 5.063200 4.996692 28 H 5.707809 3.877134 3.384924 3.387628 2.147499 29 H 2.998382 2.153780 1.083904 3.386975 2.135993 30 H 2.881794 2.152210 3.388668 1.085125 3.859886 31 H 3.697738 4.739957 4.798354 5.956241 6.027166 32 H 3.009149 4.587292 5.060452 5.694002 6.421818 33 H 3.187432 3.609390 3.181844 5.001256 4.367703 34 H 2.456113 2.752434 2.919686 3.794986 4.022664 35 H 2.469567 3.552966 4.266321 4.306517 5.430190 36 H 4.987789 3.397095 2.142011 3.857602 1.082753 37 H 4.916373 3.392925 3.854385 2.141056 3.386468 38 H 3.699066 4.732404 4.639354 6.076461 5.911285 39 O 5.826916 6.595905 7.977598 6.049695 8.753803 40 H 5.977304 6.912725 8.268695 6.509976 9.124243 41 H 5.124791 6.072318 7.433278 5.720787 8.321628 6 7 8 9 10 6 C 0.000000 7 C 1.385646 0.000000 8 O 5.735617 6.836644 0.000000 9 Si 5.971980 7.237605 1.633542 0.000000 10 H 5.104789 6.113525 0.973499 2.278814 0.000000 11 C 5.056861 5.366452 4.089539 5.556513 3.351400 12 C 5.256047 5.436133 4.810439 5.965175 3.870079 13 C 4.686098 6.040865 2.916337 1.859945 3.089698 14 C 4.367201 5.743364 3.656530 2.848536 3.846998 15 C 4.521041 5.810716 3.812619 2.834440 3.735081 16 C 3.862483 5.201509 4.903968 4.145848 4.926806 17 C 4.033828 5.273282 5.023106 4.138742 4.840375 18 C 3.676284 4.945891 5.475573 4.657931 5.346839 19 H 4.936842 6.262690 3.605027 2.971107 3.961512 20 H 5.178114 6.372225 3.886606 2.950788 3.768362 21 H 4.119763 5.353256 5.652335 4.993524 5.700643 22 H 4.401418 5.475937 5.833448 4.981359 5.565015 23 H 3.804835 4.903502 6.519835 5.740987 6.338651 24 H 6.019515 6.334236 4.669020 5.772147 3.804184 25 H 4.977243 4.999038 5.520405 6.487512 4.557324 26 C 6.300240 6.457408 4.955257 6.489695 4.221145 27 C 6.091031 6.065950 5.636134 7.003667 4.761626 28 H 2.144693 1.082655 7.816742 8.116514 7.132046 29 H 3.855898 3.381688 6.278052 7.301529 5.350420 30 H 2.142754 3.384102 3.644772 3.854715 3.086973 31 H 6.984183 7.017181 5.816472 7.393026 5.153653 32 H 6.933864 7.246874 4.583718 6.147780 3.957043 33 H 5.830103 5.572603 6.333965 7.660157 5.433422 34 H 4.694304 4.790897 4.900705 6.267178 4.166913 35 H 5.460010 5.941854 3.615738 5.145784 3.091333 36 H 3.384057 2.148342 7.904604 8.624489 7.051433 37 H 1.082364 2.146923 6.028365 5.998263 5.533604 38 H 7.099099 7.031389 6.355406 7.722574 5.517981 39 O 7.041584 8.342089 2.621102 1.639175 3.511471 40 H 7.566493 8.813820 2.679234 2.242814 3.641096 41 H 6.839331 8.063985 2.556551 1.478585 3.025560 11 12 13 14 15 11 C 0.000000 12 C 2.696959 0.000000 13 C 5.898016 6.169571 0.000000 14 C 6.153525 6.852470 1.398143 0.000000 15 C 6.377258 6.080507 1.396094 2.398928 0.000000 16 C 6.829814 7.389839 2.423234 1.387488 2.772777 17 C 7.031540 6.676765 2.425297 2.776740 1.389183 18 C 7.241373 7.308495 2.799012 2.404679 2.401989 19 H 6.135035 7.224540 2.151133 1.084237 3.384370 20 H 6.532312 5.862671 2.151715 3.386647 1.085283 21 H 7.293973 8.106920 3.402627 2.145486 3.855691 22 H 7.625117 6.916338 3.404090 3.859367 2.147811 23 H 7.969328 7.974910 3.882150 3.386380 3.384356 24 H 3.352736 1.091060 6.203922 7.069898 6.075560 25 H 3.525289 1.090020 6.426615 7.097034 6.122646 26 C 1.529590 2.458675 7.048049 7.484048 7.415829 27 C 2.449686 1.533346 7.339922 7.882236 7.422521 28 H 6.395587 6.472940 6.786601 6.366435 6.505088 29 H 3.236050 2.837269 6.892951 7.077575 6.800497 30 H 4.151051 4.460867 2.801786 2.838269 2.918708 31 H 2.179925 3.433533 7.970190 8.300686 8.409783 32 H 2.160689 2.762407 6.972444 7.545016 7.384438 33 H 2.751561 2.169042 7.785232 8.187458 7.833150 34 H 1.091698 3.220788 6.353018 6.414673 6.804249 35 H 1.089337 3.607173 5.675008 5.847549 6.376473 36 H 5.337852 5.154138 7.724086 7.594685 7.487806 37 H 5.926178 6.199398 4.480442 3.957475 4.299999 38 H 3.425063 2.182595 8.181340 8.821008 8.207689 39 O 6.516619 7.367513 2.834323 3.244941 4.043604 40 H 6.421560 7.482772 3.660857 4.001486 4.890109 41 H 6.355726 6.211243 2.710090 3.975260 3.075583 16 17 18 19 20 16 C 0.000000 17 C 2.405999 0.000000 18 C 1.390166 1.387779 0.000000 19 H 2.140795 3.860942 3.384490 0.000000 20 H 3.857995 2.139498 3.380709 4.287318 0.000000 21 H 1.082921 3.387195 2.147353 2.464112 4.940898 22 H 3.387796 1.082629 2.145740 4.943568 2.462134 23 H 2.147551 2.144982 1.083142 4.277830 4.273988 24 H 7.725872 6.824069 7.613989 7.458985 5.683306 25 H 7.453209 6.527620 7.187569 7.596112 5.890244 26 C 8.209322 8.145858 8.518568 7.503043 7.382824 27 C 8.449588 8.019669 8.513755 8.099648 7.283739 28 H 5.626884 5.780913 5.301004 6.892456 7.119193 29 H 7.173313 6.896906 7.084422 7.440330 6.963737 30 H 3.003852 3.079369 3.120011 3.423428 3.543205 31 H 9.009544 9.109181 9.392190 8.230368 8.427683 32 H 8.414444 8.269621 8.748344 7.535573 7.247917 33 H 8.606252 8.267013 8.643956 8.416997 7.792294 34 H 6.910729 7.273306 7.323817 6.390930 7.075680 35 H 6.664218 7.133471 7.263892 5.653609 6.598733 36 H 7.236782 7.121272 6.991543 8.040179 7.858617 37 H 3.158139 3.577171 2.922020 4.578871 5.100459 38 H 9.425871 8.851384 9.439778 9.052606 7.956795 39 O 4.598368 5.197381 5.421460 2.883358 4.329319 40 H 5.372207 6.067575 6.266616 3.481435 5.125589 41 H 5.116560 4.454602 5.310013 4.297595 2.675403 21 22 23 24 25 21 H 0.000000 22 H 4.282100 0.000000 23 H 2.473514 2.471528 0.000000 24 H 8.532527 7.029605 8.351935 0.000000 25 H 8.175104 6.615910 7.740583 1.755686 0.000000 26 C 8.744380 8.635571 9.255987 2.911751 3.405195 27 C 9.055205 8.327872 9.161791 2.168100 2.209315 28 H 5.632442 5.903109 5.038840 7.374556 5.972891 29 H 7.597850 7.125819 7.448232 3.914277 2.521745 30 H 3.663090 3.771391 3.832240 4.950612 4.524873 31 H 9.459810 9.625625 10.100581 3.915925 4.281648 32 H 9.021164 8.776973 9.569892 2.799075 3.824127 33 H 9.125387 8.546612 9.188843 3.043591 2.430988 34 H 7.249536 7.853277 7.938650 4.084891 3.811193 35 H 7.077593 7.847236 8.059615 4.079061 4.495611 36 H 7.427512 7.224828 6.997321 6.177388 4.592403 37 H 3.293983 3.983856 2.880502 6.885092 5.938300 38 H 10.073503 9.096222 10.096917 2.401160 2.718574 39 O 5.213407 6.132464 6.469591 7.202907 7.973769 40 H 5.912393 7.006687 7.313044 7.296682 8.194631 41 H 6.072648 5.058082 6.361470 5.783599 6.672077 26 27 28 29 30 26 C 0.000000 27 C 1.527408 0.000000 28 H 7.481261 7.064391 0.000000 29 H 3.668718 2.926855 4.273442 0.000000 30 H 5.435958 5.495646 4.277446 4.291028 0.000000 31 H 1.091098 2.186426 7.987552 4.146902 6.286225 32 H 1.093703 2.154766 8.300794 4.594029 5.772671 33 H 2.148662 1.092685 6.498336 2.236869 5.624279 34 H 2.170087 2.813175 5.753281 2.730483 4.244880 35 H 2.196151 3.417141 6.948750 4.233087 4.313011 36 H 6.032982 5.370994 2.475009 2.455205 4.942611 37 H 7.236142 7.101068 2.477306 4.938248 2.455434 38 H 2.185156 1.091205 8.006891 3.805820 6.481847 39 O 7.504336 8.244119 9.159859 8.572713 5.019149 40 H 7.330497 8.213485 9.668058 8.779555 5.538668 41 H 7.043839 7.376953 8.952438 7.932875 4.759361 31 32 33 34 35 31 H 0.000000 32 H 1.761119 0.000000 33 H 2.464085 3.048161 0.000000 34 H 2.457710 3.061229 2.674101 0.000000 35 H 2.644340 2.453243 3.799973 1.766288 0.000000 36 H 6.388870 6.987708 4.572585 4.588397 6.158911 37 H 7.934233 7.806477 6.888778 5.608165 6.200826 38 H 2.597220 2.473253 1.757666 3.836161 4.294426 39 O 8.284829 7.118451 8.891630 7.184959 5.877021 40 H 8.032971 6.871617 8.899895 7.133545 5.670024 41 H 8.017625 6.567714 8.138761 7.169785 6.075618 36 37 38 39 40 36 H 0.000000 37 H 4.283289 0.000000 38 H 6.188756 8.111057 0.000000 39 O 9.819772 6.937578 8.976261 0.000000 40 H 10.167636 7.545639 8.907858 0.960018 0.000000 41 H 9.362089 6.892064 7.943437 2.570932 3.103345 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471601 0.2061238 0.1434851 Leave Link 202 at Sat Mar 3 15:20:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.3715447719 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027858866 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.3687588854 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-07 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 393.353 Ang**2 GePol: Cavity volume = 495.589 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146649000 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.3540939853 Hartrees. Leave Link 301 at Sat Mar 3 15:20:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41126 LenP2D= 88691. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 15:20:53 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:20:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 0.000033 0.000048 Rot= 1.000000 0.000001 -0.000016 -0.000039 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670956602 Leave Link 401 at Sat Mar 3 15:21:00 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-14 for 2553 665. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-14 for 877 876. E= -1403.72558730837 DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72558730837 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.27D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -1403.72562055809 Delta-E= -0.000033249716 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72562055809 IErMin= 2 ErrMin= 5.57D-05 ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.105D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=2.50D-04 DE=-3.32D-05 OVMax= 4.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 1.07D+00 E= -1403.72562152708 Delta-E= -0.000000968988 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72562152708 IErMin= 2 ErrMin= 5.57D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-01 0.568D+00 0.502D+00 Coeff: -0.697D-01 0.568D+00 0.502D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.48D-04 DE=-9.69D-07 OVMax= 1.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.09D+00 6.52D-01 E= -1403.72562269029 Delta-E= -0.000001163212 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72562269029 IErMin= 4 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02-0.284D-01 0.614D-01 0.973D+00 Coeff: -0.557D-02-0.284D-01 0.614D-01 0.973D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=2.35D-05 DE=-1.16D-06 OVMax= 5.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.09D+00 7.15D-01 1.10D+00 E= -1403.72562271690 Delta-E= -0.000000026614 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72562271690 IErMin= 5 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.525D-01-0.705D-02 0.440D+00 0.617D+00 Coeff: 0.224D-02-0.525D-01-0.705D-02 0.440D+00 0.617D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=7.39D-06 DE=-2.66D-08 OVMax= 2.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 7.26D-01 1.15D+00 8.20D-01 E= -1403.72562272299 Delta-E= -0.000000006081 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72562272299 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.198D-01-0.959D-02 0.842D-01 0.285D+00 0.658D+00 Coeff: 0.160D-02-0.198D-01-0.959D-02 0.842D-01 0.285D+00 0.658D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=3.31D-06 DE=-6.08D-09 OVMax= 7.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 1.09D+00 7.31D-01 1.16D+00 8.77D-01 CP: 8.79D-01 E= -1403.72562272387 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72562272387 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 7.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.174D-02-0.238D-02-0.117D-01 0.363D-01 0.217D+00 Coeff-Com: 0.762D+00 Coeff: 0.302D-03-0.174D-02-0.238D-02-0.117D-01 0.363D-01 0.217D+00 Coeff: 0.762D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=7.89D-07 DE=-8.89D-10 OVMax= 3.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.09D+00 7.31D-01 1.16D+00 8.98D-01 CP: 9.55D-01 8.92D-01 E= -1403.72562272381 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72562272387 IErMin= 8 ErrMin= 8.46D-08 ErrMax= 8.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04 0.187D-02 0.613D-04-0.183D-01-0.220D-01 0.178D-01 Coeff-Com: 0.369D+00 0.652D+00 Coeff: -0.704D-04 0.187D-02 0.613D-04-0.183D-01-0.220D-01 0.178D-01 Coeff: 0.369D+00 0.652D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=3.86D-07 DE= 6.55D-11 OVMax= 6.60D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72562272 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 KE= 1.398789963736D+03 PE=-6.865620644825D+03 EE= 2.280750964380D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 15:34:28 2018, MaxMem= 3087007744 cpu: 9626.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:34:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.63534307D+02 Leave Link 801 at Sat Mar 3 15:34:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:34:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:34:29 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:34:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:34:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41126 LenP2D= 88691. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 382 Leave Link 701 at Sat Mar 3 15:34:49 2018, MaxMem= 3087007744 cpu: 239.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:34:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:38:42 2018, MaxMem= 3087007744 cpu: 2794.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55344088D+00-3.76092388D-01 5.05821971D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000240860 -0.000159085 0.000198528 2 6 -0.000036569 -0.000019866 0.000070976 3 6 0.000000108 -0.000016195 0.000024597 4 6 -0.000001204 -0.000002850 0.000110452 5 6 0.000052451 0.000012803 0.000027434 6 6 0.000063057 0.000026063 0.000109849 7 6 0.000083564 0.000034577 0.000069876 8 8 0.001081314 0.000191398 0.000376483 9 14 -0.000052164 0.000033095 -0.000173814 10 1 -0.001053050 -0.000096225 -0.000530052 11 6 0.000021505 -0.000019252 0.000068581 12 6 -0.000176674 0.000062551 0.000013473 13 6 0.000048292 -0.000031908 -0.000066448 14 6 0.000038307 -0.000022237 -0.000066660 15 6 0.000099143 -0.000044866 -0.000049607 16 6 0.000067748 -0.000042551 -0.000053663 17 6 0.000124842 -0.000069504 -0.000041733 18 6 0.000110116 -0.000065869 -0.000053491 19 1 0.000000477 0.000001490 -0.000003058 20 1 0.000005600 -0.000002176 -0.000001954 21 1 0.000003125 -0.000000960 -0.000002297 22 1 0.000009942 0.000000085 0.000001078 23 1 0.000007484 -0.000002848 0.000002978 24 1 -0.000011283 -0.000003235 0.000007023 25 1 -0.000011157 0.000002802 0.000000232 26 6 -0.000056407 0.000060092 0.000008772 27 6 -0.000105341 0.000123250 -0.000035286 28 1 0.000005935 0.000002830 0.000002601 29 1 -0.000000935 -0.000001684 0.000000944 30 1 0.000000197 0.000001591 0.000002086 31 1 -0.000002789 0.000010000 -0.000000599 32 1 -0.000003259 -0.000002367 0.000008472 33 1 -0.000004302 0.000011902 -0.000008536 34 1 0.000004707 0.000004114 0.000000920 35 1 0.000003692 -0.000006713 0.000005593 36 1 0.000003900 0.000000805 -0.000000149 37 1 0.000002563 0.000003124 0.000006830 38 1 -0.000014625 0.000006834 0.000000113 39 8 -0.000071735 0.000011116 -0.000052607 40 1 0.000004935 0.000013339 0.000020155 41 1 -0.000000650 -0.000003471 0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081314 RMS 0.000159304 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:38:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 300 Point Number: 230 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.624436 -0.366472 -1.038217 2 6 1.778131 -0.445169 0.785602 3 6 2.976315 -0.744769 1.437354 4 6 0.639008 -0.209280 1.552697 5 6 3.032631 -0.812774 2.820067 6 6 0.691930 -0.287399 2.939580 7 6 1.886567 -0.587250 3.574361 8 8 -1.455147 -0.219522 -2.378573 9 14 -2.685549 0.731777 -1.878974 10 1 -0.565324 -0.094032 -2.004183 11 6 2.088740 -2.094326 -1.572158 12 6 3.260044 0.334794 -1.603954 13 6 -2.667348 1.041651 -0.045114 14 6 -3.129746 0.079819 0.858141 15 6 -2.135325 2.227265 0.465130 16 6 -3.059185 0.295712 2.226912 17 6 -2.058726 2.448360 1.834465 18 6 -2.522920 1.481644 2.715324 19 1 -3.554689 -0.845030 0.484446 20 1 -1.777316 2.993259 -0.215254 21 1 -3.424255 -0.457199 2.914348 22 1 -1.642142 3.372882 2.213679 23 1 -2.470279 1.652946 3.783538 24 1 3.052515 0.995400 -2.447128 25 1 3.711549 0.943665 -0.820651 26 6 3.197786 -1.908217 -2.608993 27 6 4.137259 -0.839972 -2.052918 28 1 1.929325 -0.643677 4.654698 29 1 3.875645 -0.928426 0.860879 30 1 -0.299560 0.039830 1.068414 31 1 3.716104 -2.846578 -2.812271 32 1 2.767929 -1.560334 -3.552595 33 1 4.681896 -1.252698 -1.200283 34 1 2.457469 -2.653593 -0.710145 35 1 1.219995 -2.617483 -1.969958 36 1 3.969430 -1.043335 3.311600 37 1 -0.205050 -0.106413 3.517666 38 1 4.879719 -0.524736 -2.787837 39 8 -4.068471 -0.068731 -2.244498 40 1 -4.024612 -0.704742 -2.962274 41 1 -2.634559 2.041136 -2.563951 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11503 NET REACTION COORDINATE UP TO THIS POINT = 26.70333 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. Point Number231 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:38:44 2018, MaxMem= 3087007744 cpu: 23.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.621688 -0.367977 -1.036288 2 6 0 1.776888 -0.445945 0.787568 3 6 0 2.975823 -0.745582 1.438005 4 6 0 0.638792 -0.209407 1.555994 5 6 0 3.033957 -0.812763 2.820690 6 6 0 0.693577 -0.286636 2.942895 7 6 0 1.888948 -0.586375 3.576345 8 8 0 -1.455570 -0.219260 -2.380095 9 14 0 -2.685872 0.732306 -1.880801 10 1 0 -0.566375 -0.089380 -2.014732 11 6 0 2.089582 -2.095074 -1.569506 12 6 0 3.255211 0.336604 -1.603202 13 6 0 -2.666311 1.041499 -0.046980 14 6 0 -3.129072 0.079599 0.855977 15 6 0 -2.132364 2.226124 0.463583 16 6 0 -3.057329 0.294593 2.224842 17 6 0 -2.054569 2.446318 1.833004 18 6 0 -2.519441 1.479663 2.713593 19 1 0 -3.555144 -0.844577 0.481895 20 1 0 -1.773291 2.991817 -0.216609 21 1 0 -3.422382 -0.458543 2.912020 22 1 0 -1.635734 3.369769 2.212499 23 1 0 -2.465273 1.650019 3.781904 24 1 0 3.044793 0.997538 -2.445443 25 1 0 3.706254 0.945939 -0.820004 26 6 0 3.196043 -1.906382 -2.608601 27 6 0 4.134222 -0.835956 -2.054392 28 1 0 1.933338 -0.641769 4.656706 29 1 0 3.874327 -0.929928 0.860430 30 1 0 -0.300357 0.039576 1.072816 31 1 0 3.716181 -2.843427 -2.813181 32 1 0 2.763227 -1.559316 -3.551193 33 1 0 4.682016 -1.247299 -1.203109 34 1 0 2.462038 -2.652354 -0.707663 35 1 0 1.221564 -2.621440 -1.964850 36 1 0 3.971401 -1.043169 3.311110 37 1 0 -0.202398 -0.104814 3.522326 38 1 0 4.873931 -0.518423 -2.791172 39 8 0 -4.069010 -0.068155 -2.245545 40 1 0 -4.025280 -0.705038 -2.962528 41 1 0 -2.635056 2.041633 -2.565797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832107 0.000000 3 C 2.845767 1.396530 0.000000 4 C 2.776897 1.393446 2.400649 0.000000 5 C 4.131418 2.418339 1.385536 2.774943 0.000000 6 C 4.086796 2.417515 2.771997 1.390129 2.401900 7 C 4.625528 2.794558 2.403984 2.405579 1.390435 8 O 3.361168 4.531473 5.873001 4.458615 6.896104 9 Si 4.525362 5.331481 6.727066 4.873579 7.563577 10 H 2.413004 3.670273 4.989906 3.770533 6.071819 11 C 1.867113 2.893648 3.413455 3.928012 4.670116 12 C 1.867143 2.917808 3.240081 4.138152 4.576114 13 C 4.620853 4.759304 6.101845 3.880464 6.644913 14 C 5.133295 4.934503 6.187845 3.843221 6.529880 15 C 4.803320 4.746280 5.989499 3.847659 6.440626 16 C 5.741704 5.097431 6.172519 3.789813 6.219730 17 C 5.446830 4.913063 5.970686 3.792599 6.122926 18 C 5.884244 5.086844 6.064384 3.763964 6.008903 19 H 5.415867 5.355642 6.601323 4.375640 6.991940 20 H 4.846232 5.042851 6.265778 4.382705 6.841757 21 H 6.406245 5.616570 6.572072 4.288824 6.466694 22 H 5.927576 5.313765 6.229158 4.291267 6.298372 23 H 6.632536 5.599558 6.390484 4.248219 6.101701 24 H 2.423959 3.760796 4.257275 4.822557 5.568614 25 H 2.473574 2.871251 2.914340 4.048396 4.098740 26 C 2.705079 3.959904 4.215564 5.173308 5.540711 27 C 2.751066 3.712932 3.680611 5.064137 4.997754 28 H 5.708088 3.877249 3.384906 3.387802 2.147454 29 H 2.997952 2.153788 1.083922 3.386982 2.136017 30 H 2.882477 2.152218 3.388685 1.085106 3.859948 31 H 3.697581 4.740693 4.798091 5.958027 6.027399 32 H 3.007848 4.586644 5.059591 5.693754 6.421178 33 H 3.188518 3.611749 3.184070 5.003751 4.369883 34 H 2.456127 2.751978 2.916101 3.796888 4.020007 35 H 2.469904 3.552037 4.263296 4.307420 5.427474 36 H 4.987675 3.397180 2.142022 3.857703 1.082774 37 H 4.917063 3.393059 3.854356 2.141262 3.386367 38 H 3.698558 4.733318 4.641158 6.076985 5.913132 39 O 5.825482 6.596743 7.978541 6.052690 8.756330 40 H 5.975973 6.913428 8.269327 6.512776 9.126337 41 H 5.124987 6.074401 7.435116 5.724895 8.324634 6 7 8 9 10 6 C 0.000000 7 C 1.385646 0.000000 8 O 5.740870 6.841034 0.000000 9 Si 5.977203 7.242122 1.633529 0.000000 10 H 5.119029 6.126643 0.970065 2.277141 0.000000 11 C 5.057770 5.366209 4.091923 5.558412 3.357848 12 C 5.255226 5.435648 4.806662 5.960714 3.867213 13 C 4.689578 6.043909 2.915275 1.859807 3.092032 14 C 4.370584 5.746690 3.655419 2.848229 3.851875 15 C 4.521824 5.811230 3.811096 2.834431 3.735763 16 C 3.862994 5.202723 4.902563 4.145585 4.932167 17 C 4.031526 5.271413 5.021384 4.138686 4.842474 18 C 3.673673 4.944365 5.473921 4.657756 5.351020 19 H 4.941604 6.267410 3.604194 2.970610 3.966889 20 H 5.178432 6.371966 3.884923 2.950886 3.766121 21 H 4.119663 5.354241 5.650848 4.993165 5.706658 22 H 4.396416 5.471247 5.831423 4.981375 5.565853 23 H 3.799066 4.899281 6.517969 5.740826 6.342894 24 H 6.017600 6.332984 4.662417 5.764520 3.795713 25 H 4.975426 4.997846 5.516882 6.483070 4.555724 26 C 6.301192 6.457900 4.953393 6.487627 4.220186 27 C 6.092017 6.067021 5.633131 7.000233 4.759681 28 H 2.144825 1.082691 7.821750 8.121833 7.145753 29 H 3.855860 3.381708 6.278045 7.301616 5.356577 30 H 2.142782 3.384159 3.650220 3.859327 3.101669 31 H 6.986110 7.018483 5.815568 7.391988 5.153891 32 H 6.933710 7.246569 4.578806 6.142835 3.950655 33 H 5.832655 5.575054 6.333413 7.659235 5.435542 34 H 4.695812 4.790555 4.905571 6.271615 4.177146 35 H 5.460407 5.940685 3.620766 5.150023 3.100088 36 H 3.384088 2.148399 7.907000 8.627139 7.061566 37 H 1.082391 2.146753 6.035073 6.005181 5.549030 38 H 7.099902 7.032781 6.349887 7.716458 5.512156 39 O 7.046267 8.346270 2.621261 1.639161 3.510296 40 H 7.570779 8.817541 2.679294 2.242789 3.638870 41 H 6.844437 8.068392 2.556816 1.478560 3.020651 11 12 13 14 15 11 C 0.000000 12 C 2.696828 0.000000 13 C 5.897007 6.163045 0.000000 14 C 6.151952 6.846363 1.398117 0.000000 15 C 6.374247 6.071890 1.396106 2.398953 0.000000 16 C 6.826293 7.382672 2.423209 1.387502 2.772798 17 C 7.026756 6.667246 2.425301 2.776778 1.389191 18 C 7.236488 7.299857 2.798986 2.404697 2.401994 19 H 6.134730 7.219678 2.151050 1.084240 3.384353 20 H 6.529056 5.853087 2.151743 3.386680 1.085302 21 H 7.289997 8.099984 3.402565 2.145446 3.855701 22 H 7.618795 6.905144 3.404141 3.859460 2.147852 23 H 7.963040 7.965448 3.882147 3.386428 3.384373 24 H 3.353199 1.091091 6.194455 7.061062 6.064224 25 H 3.524647 1.090013 6.419990 7.090919 6.113585 26 C 1.529569 2.458722 7.044083 7.480274 7.409983 27 C 2.449703 1.533339 7.334970 7.878066 7.415297 28 H 6.395485 6.472327 6.790790 6.371335 6.506691 29 H 3.232255 2.838467 6.891289 7.075788 6.796948 30 H 4.153360 4.459973 2.802772 2.837296 2.916917 31 H 2.180043 3.433532 7.967479 8.298452 8.404940 32 H 2.160536 2.762468 6.965890 7.538460 7.376638 33 H 2.752033 2.169008 7.782875 8.186183 7.828046 34 H 1.091814 3.219469 6.354606 6.416311 6.802933 35 H 1.089410 3.607843 5.675466 5.846427 6.375343 36 H 5.335556 5.154335 7.725401 7.596381 7.486831 37 H 5.927989 6.198464 4.486073 3.963439 4.302784 38 H 3.425039 2.182337 8.174300 8.815179 8.198423 39 O 6.518718 7.363467 2.834181 3.244187 4.043970 40 H 6.423725 7.479193 3.660274 3.999978 4.890100 41 H 6.358234 6.207170 2.710292 3.975194 3.076341 16 17 18 19 20 16 C 0.000000 17 C 2.406031 0.000000 18 C 1.390177 1.387791 0.000000 19 H 2.140886 3.860985 3.384560 0.000000 20 H 3.858038 2.139533 3.380744 4.287287 0.000000 21 H 1.082908 3.387241 2.147398 2.464175 4.940931 22 H 3.387889 1.082682 2.145818 4.943666 2.462181 23 H 2.147592 2.144989 1.083164 4.277954 4.274034 24 H 7.716320 6.812310 7.603210 7.451299 5.670872 25 H 7.445898 6.517413 7.178471 7.591362 5.880060 26 C 8.204336 8.138967 8.512215 7.500475 7.376196 27 C 8.444430 8.011635 8.506879 8.096862 7.275163 28 H 5.630053 5.780396 5.301264 6.898812 7.119778 29 H 7.170002 6.891789 7.079591 7.439598 6.959575 30 H 2.998849 3.073687 3.112930 3.424113 3.542298 31 H 9.006070 9.103296 9.387083 8.229526 8.421791 32 H 8.407046 8.261104 8.740109 7.529837 7.239631 33 H 8.603821 8.260894 8.639320 8.417376 7.785517 34 H 6.909956 7.269882 7.320771 6.394496 7.073599 35 H 6.660758 7.130141 7.259614 5.653383 6.598042 36 H 7.236894 7.118541 6.989473 8.043182 7.856678 37 H 3.161269 3.576677 2.921182 4.586107 5.102594 38 H 9.419462 8.841765 9.431687 9.048129 7.945798 39 O 4.597765 5.197606 5.421250 2.881981 4.330166 40 H 5.370754 6.067279 6.265685 3.479159 5.126232 41 H 5.116706 4.455354 5.310473 4.297114 2.676597 21 22 23 24 25 21 H 0.000000 22 H 4.282220 0.000000 23 H 2.473618 2.471580 0.000000 24 H 8.523317 7.016498 8.340648 0.000000 25 H 8.168110 6.603625 7.730526 1.755632 0.000000 26 C 8.739396 8.627100 9.248624 2.912430 3.405162 27 C 9.050412 8.317865 9.154002 2.168289 2.209529 28 H 5.635711 5.899565 5.036403 7.373139 5.971465 29 H 7.594287 7.118727 7.441886 3.915616 2.524081 30 H 3.657572 3.764611 3.823551 4.948320 4.522962 31 H 9.456463 9.617914 10.094384 3.916504 4.281606 32 H 9.013688 8.767376 9.560928 2.799905 3.824264 33 H 9.123469 8.538013 9.183058 3.043548 2.430879 34 H 7.248539 7.847614 7.933790 4.084261 3.808989 35 H 7.073063 7.842766 8.053776 4.080703 4.495614 36 H 7.427590 7.219483 6.993260 6.177458 4.592707 37 H 3.296346 3.980305 2.875313 6.882855 5.936116 38 H 10.067710 9.084630 10.088180 2.400710 2.719067 39 O 5.212581 6.133050 6.469484 7.195962 7.969648 40 H 5.910547 7.006774 7.312132 7.290547 8.191016 41 H 6.072663 5.059120 6.362035 5.776271 6.667875 26 27 28 29 30 26 C 0.000000 27 C 1.527462 0.000000 28 H 7.481869 7.065440 0.000000 29 H 3.667112 2.927894 4.273428 0.000000 30 H 5.437316 5.496497 4.277604 4.291042 0.000000 31 H 1.091077 2.186426 7.989058 4.145107 6.288503 32 H 1.093739 2.154829 8.300615 4.592722 5.772648 33 H 2.148933 1.092687 6.500718 2.238589 5.626715 34 H 2.169977 2.812326 5.753124 2.724009 4.248226 35 H 2.196427 3.417535 6.947714 4.228543 4.315631 36 H 6.032354 5.371970 2.474965 2.455215 4.942693 37 H 7.237632 7.102156 2.477197 4.938238 2.455717 38 H 2.185193 1.091256 8.008320 3.808246 6.481899 39 O 7.502792 8.241303 9.165058 8.572418 5.022536 40 H 7.329120 8.210926 9.672738 8.778917 5.541976 41 H 7.042044 7.373275 8.957422 7.933554 4.764300 31 32 33 34 35 31 H 0.000000 32 H 1.761171 0.000000 33 H 2.464304 3.048377 0.000000 34 H 2.458169 3.061226 2.673564 0.000000 35 H 2.644251 2.453837 3.800427 1.766424 0.000000 36 H 6.388507 6.986937 4.574365 4.584560 6.155347 37 H 7.936871 7.806739 6.891481 5.610881 6.202433 38 H 2.597405 2.473088 1.757850 3.835609 4.294796 39 O 8.284537 7.113912 8.891429 7.190115 5.881176 40 H 8.032760 6.867324 8.899809 7.138750 5.674269 41 H 8.016435 6.563483 8.137170 7.174019 6.081029 36 37 38 39 40 36 H 0.000000 37 H 4.283190 0.000000 38 H 6.190942 8.111747 0.000000 39 O 9.822183 6.944089 8.970878 0.000000 40 H 10.169551 7.551690 8.902816 0.959998 0.000000 41 H 9.364791 6.898572 7.936597 2.570991 3.103920 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3469996 0.2063186 0.1435503 Leave Link 202 at Sat Mar 3 15:38:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.5538330825 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027863562 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.5510467263 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 393.367 Ang**2 GePol: Cavity volume = 495.592 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146655413 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.5363811851 Hartrees. Leave Link 301 at Sat Mar 3 15:38:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88711. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.06D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 15:38:48 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:38:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000037 0.000096 -0.000051 Rot= 1.000000 -0.000007 -0.000014 -0.000034 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18673787313 Leave Link 401 at Sat Mar 3 15:38:56 2018, MaxMem= 3087007744 cpu: 88.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 7.49D-15 for 3421 2758. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 2383 2382. E= -1403.72560117989 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72560117989 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.80D-03 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 E= -1403.72563335194 Delta-E= -0.000032172042 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72563335194 IErMin= 2 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-02 0.993D+00 Coeff: 0.735D-02 0.993D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=3.00D-04 DE=-3.22D-05 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 1.04D+00 E= -1403.72563416071 Delta-E= -0.000000808772 Rises=F Damp=F DIIS: error= 8.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72563416071 IErMin= 2 ErrMin= 7.20D-05 ErrMax= 8.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-01 0.548D+00 0.514D+00 Coeff: -0.619D-01 0.548D+00 0.514D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.79D-04 DE=-8.09D-07 OVMax= 2.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.07D+00 5.58D-01 E= -1403.72563574193 Delta-E= -0.000001581226 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72563574193 IErMin= 4 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.120D-01 0.776D-01 0.921D+00 Coeff: -0.108D-01 0.120D-01 0.776D-01 0.921D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.63D-05 DE=-1.58D-06 OVMax= 4.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.07D+00 6.03D-01 1.07D+00 E= -1403.72563577108 Delta-E= -0.000000029145 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72563577108 IErMin= 5 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.360D-01-0.772D-02 0.365D+00 0.679D+00 Coeff: 0.196D-03-0.360D-01-0.772D-02 0.365D+00 0.679D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.17D-06 DE=-2.91D-08 OVMax= 2.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.07D+00 6.08D-01 1.11D+00 9.16D-01 E= -1403.72563577635 Delta-E= -0.000000005275 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72563577635 IErMin= 6 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.194D-01-0.139D-01 0.599D-01 0.352D+00 0.620D+00 Coeff: 0.146D-02-0.194D-01-0.139D-01 0.599D-01 0.352D+00 0.620D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=3.00D-06 DE=-5.27D-09 OVMax= 9.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.07D+00 6.11D-01 1.13D+00 9.69D-01 CP: 8.22D-01 E= -1403.72563577758 Delta-E= -0.000000001232 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72563577758 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.289D-02-0.361D-02-0.121D-01 0.508D-01 0.183D+00 Coeff-Com: 0.785D+00 Coeff: 0.408D-03-0.289D-02-0.361D-02-0.121D-01 0.508D-01 0.183D+00 Coeff: 0.785D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=9.09D-07 DE=-1.23D-09 OVMax= 1.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.07D+00 6.11D-01 1.13D+00 9.91D-01 CP: 8.92D-01 9.64D-01 E= -1403.72563577770 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72563577770 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.132D-02 0.148D-03-0.142D-01-0.237D-01 0.207D-02 Coeff-Com: 0.359D+00 0.675D+00 Coeff: -0.106D-04 0.132D-02 0.148D-03-0.142D-01-0.237D-01 0.207D-02 Coeff: 0.359D+00 0.675D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=4.41D-07 DE=-1.15D-10 OVMax= 7.82D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72563578 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0035 KE= 1.398795269145D+03 PE=-6.865990297539D+03 EE= 2.280933011431D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 15:52:25 2018, MaxMem= 3087007744 cpu: 9644.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:52:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.63721231D+02 Leave Link 801 at Sat Mar 3 15:52:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:52:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:52:26 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:52:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:52:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88711. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 382 Leave Link 701 at Sat Mar 3 15:52:46 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:52:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:56:40 2018, MaxMem= 3087007744 cpu: 2797.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54750176D+00-3.72709775D-01 4.98949619D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000315084 -0.000160325 0.000230443 2 6 -0.000032514 -0.000024065 0.000075172 3 6 -0.000015310 -0.000015553 0.000020550 4 6 0.000005455 -0.000000301 0.000128850 5 6 0.000066008 0.000017343 0.000009966 6 6 0.000067072 0.000042230 0.000133947 7 6 0.000116271 0.000049135 0.000073287 8 8 -0.001774451 -0.000160019 -0.000998256 9 14 -0.000049109 0.000035772 -0.000105357 10 1 0.001670517 0.000169224 0.000809781 11 6 0.000047855 -0.000060428 0.000131398 12 6 -0.000176131 0.000097929 0.000005580 13 6 0.000037025 0.000018385 -0.000031507 14 6 0.000018402 -0.000005307 -0.000058129 15 6 0.000100789 -0.000051192 -0.000048847 16 6 0.000077814 -0.000038062 -0.000066110 17 6 0.000174163 -0.000063328 -0.000041460 18 6 0.000145441 -0.000084538 -0.000041608 19 1 -0.000001705 0.000002345 0.000011236 20 1 -0.000018815 0.000002525 0.000007672 21 1 -0.000008866 0.000004198 0.000009898 22 1 -0.000035834 -0.000019239 -0.000007074 23 1 -0.000021544 0.000004919 -0.000012176 24 1 0.000041166 -0.000018042 0.000009033 25 1 0.000029730 -0.000009773 -0.000002610 26 6 -0.000073945 0.000082433 -0.000005653 27 6 -0.000097019 0.000191987 -0.000088741 28 1 -0.000017255 -0.000007661 -0.000022128 29 1 -0.000001696 0.000007019 0.000000816 30 1 0.000002006 -0.000001315 -0.000014291 31 1 -0.000004214 -0.000005109 -0.000002819 32 1 0.000024868 -0.000011016 0.000012403 33 1 -0.000006150 -0.000004985 -0.000023924 34 1 -0.000028414 0.000028251 -0.000048409 35 1 0.000046218 0.000038592 0.000005299 36 1 -0.000012312 -0.000001937 -0.000002937 37 1 -0.000000799 -0.000010056 -0.000029256 38 1 -0.000008069 -0.000037997 0.000032642 39 8 0.000019026 -0.000001816 -0.000045445 40 1 -0.000006410 -0.000000052 -0.000007654 41 1 0.000015823 -0.000000170 -0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774451 RMS 0.000257673 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:56:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 300 Point Number: 231 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.621688 -0.367977 -1.036288 2 6 1.776888 -0.445945 0.787568 3 6 2.975823 -0.745582 1.438005 4 6 0.638792 -0.209407 1.555994 5 6 3.033957 -0.812763 2.820690 6 6 0.693577 -0.286636 2.942895 7 6 1.888948 -0.586375 3.576345 8 8 -1.455570 -0.219260 -2.380095 9 14 -2.685872 0.732306 -1.880801 10 1 -0.566375 -0.089380 -2.014732 11 6 2.089582 -2.095074 -1.569506 12 6 3.255211 0.336604 -1.603202 13 6 -2.666311 1.041499 -0.046980 14 6 -3.129072 0.079599 0.855977 15 6 -2.132364 2.226124 0.463583 16 6 -3.057329 0.294593 2.224842 17 6 -2.054569 2.446318 1.833004 18 6 -2.519441 1.479663 2.713593 19 1 -3.555144 -0.844577 0.481895 20 1 -1.773291 2.991817 -0.216609 21 1 -3.422382 -0.458543 2.912020 22 1 -1.635734 3.369769 2.212499 23 1 -2.465273 1.650019 3.781904 24 1 3.044793 0.997538 -2.445443 25 1 3.706254 0.945939 -0.820004 26 6 3.196043 -1.906382 -2.608601 27 6 4.134222 -0.835956 -2.054392 28 1 1.933338 -0.641769 4.656706 29 1 3.874327 -0.929928 0.860430 30 1 -0.300357 0.039576 1.072816 31 1 3.716181 -2.843427 -2.813181 32 1 2.763227 -1.559316 -3.551193 33 1 4.682016 -1.247299 -1.203109 34 1 2.462038 -2.652354 -0.707663 35 1 1.221564 -2.621440 -1.964850 36 1 3.971401 -1.043169 3.311110 37 1 -0.202398 -0.104814 3.522326 38 1 4.873931 -0.518423 -2.791172 39 8 -4.069010 -0.068155 -2.245545 40 1 -4.025280 -0.705038 -2.962528 41 1 -2.635056 2.041633 -2.565797 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11240 NET REACTION COORDINATE UP TO THIS POINT = 26.81573 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. Point Number232 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:56:40 2018, MaxMem= 3087007744 cpu: 7.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.619153 -0.369820 -1.034038 2 6 0 1.776021 -0.446578 0.789568 3 6 0 2.975635 -0.746061 1.438758 4 6 0 0.638799 -0.209439 1.559043 5 6 0 3.035316 -0.812473 2.821380 6 6 0 0.695137 -0.285809 2.945914 7 6 0 1.891179 -0.585377 3.578162 8 8 0 -1.456241 -0.217226 -2.385532 9 14 0 -2.686282 0.732690 -1.882443 10 1 0 -0.566954 -0.095339 -2.008299 11 6 0 2.090604 -2.095938 -1.566935 12 6 0 3.250802 0.338311 -1.602628 13 6 0 -2.664982 1.040958 -0.048329 14 6 0 -3.128454 0.079290 0.854504 15 6 0 -2.129713 2.224925 0.462408 16 6 0 -3.055751 0.293665 2.223427 17 6 0 -2.050944 2.444480 1.831862 18 6 0 -2.516298 1.477940 2.712342 19 1 0 -3.555934 -0.844182 0.480250 20 1 0 -1.770374 2.990572 -0.217676 21 1 0 -3.421407 -0.459295 2.910485 22 1 0 -1.631119 3.367346 2.211489 23 1 0 -2.461542 1.647881 3.780647 24 1 0 3.038431 0.999765 -2.443876 25 1 0 3.701897 0.947439 -0.819310 26 6 0 3.194475 -1.904839 -2.608317 27 6 0 4.131364 -0.832328 -2.055959 28 1 0 1.936661 -0.640329 4.658460 29 1 0 3.873371 -0.930993 0.860150 30 1 0 -0.300866 0.039243 1.076722 31 1 0 3.716281 -2.840723 -2.813979 32 1 0 2.758989 -1.558735 -3.550019 33 1 0 4.682031 -1.242595 -1.206016 34 1 0 2.466319 -2.651559 -0.705485 35 1 0 1.223314 -2.624899 -1.960231 36 1 0 3.973189 -1.042989 3.310886 37 1 0 -0.200210 -0.103702 3.526152 38 1 0 4.868740 -0.513087 -2.794277 39 8 0 -4.069633 -0.067919 -2.246313 40 1 0 -4.026102 -0.704878 -2.963209 41 1 0 -2.637041 2.042524 -2.566630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831949 0.000000 3 C 2.845404 1.396499 0.000000 4 C 2.776848 1.393414 2.400674 0.000000 5 C 4.131066 2.418256 1.385502 2.774967 0.000000 6 C 4.086671 2.417434 2.772007 1.390115 2.401940 7 C 4.625241 2.794420 2.403937 2.405542 1.390446 8 O 3.362717 4.536671 5.877618 4.466422 6.902198 9 Si 4.524609 5.333148 6.728624 4.877252 7.566383 10 H 2.409063 3.666191 4.985536 3.767331 6.067654 11 C 1.867010 2.893519 3.411691 3.929167 4.668734 12 C 1.867357 2.917812 3.240618 4.137481 4.576307 13 C 4.616896 4.757873 6.100937 3.880993 6.645588 14 C 5.129138 4.933015 6.187282 3.843427 6.531148 15 C 4.798546 4.743282 5.987036 3.846217 6.439569 16 C 5.736376 5.094108 6.170442 3.787376 6.219500 17 C 5.440889 4.908183 5.966622 3.788460 6.120206 18 C 5.878055 5.081814 6.060488 3.759252 6.006520 19 H 5.412911 5.355699 6.602254 4.377496 6.994746 20 H 4.842269 5.040383 6.263450 4.381884 6.840590 21 H 6.401133 5.613529 6.570415 4.286501 6.466988 22 H 5.921497 5.308153 6.224100 4.286210 6.294320 23 H 6.626038 5.593770 6.385789 4.242320 6.098276 24 H 2.424409 3.760419 4.257547 4.821179 5.568406 25 H 2.473683 2.870674 2.914494 4.046912 4.098323 26 C 2.704862 3.960323 4.215386 5.174239 5.540777 27 C 2.751263 3.713956 3.681875 5.065002 4.999016 28 H 5.707760 3.877070 3.384838 3.387699 2.147449 29 H 2.997393 2.153721 1.083936 3.386968 2.136073 30 H 2.882553 2.152195 3.388692 1.085102 3.859969 31 H 3.697499 4.741528 4.798118 5.959687 6.027834 32 H 3.007143 4.586407 5.059177 5.693709 6.420903 33 H 3.189441 3.613985 3.186403 5.006065 4.372253 34 H 2.456007 2.752023 2.913434 3.798929 4.018056 35 H 2.469798 3.551332 4.260726 4.308293 5.425131 36 H 4.987285 3.397101 2.141995 3.857709 1.082756 37 H 4.916933 3.392926 3.854326 2.141176 3.386397 38 H 3.698485 4.734267 4.642921 6.077500 5.914955 39 O 5.824348 6.597850 7.979688 6.055583 8.758777 40 H 5.975187 6.914816 8.270630 6.515943 9.128892 41 H 5.126737 6.077403 7.437841 5.729192 8.328103 6 7 8 9 10 6 C 0.000000 7 C 1.385639 0.000000 8 O 5.749561 6.848825 0.000000 9 Si 5.982003 7.246286 1.633536 0.000000 10 H 5.115992 6.122997 0.973650 2.278821 0.000000 11 C 5.058626 5.365966 4.096311 5.560514 3.355563 12 C 5.254539 5.435288 4.803937 5.956743 3.863661 13 C 4.692143 6.046074 2.916608 1.859961 3.087778 14 C 4.373459 5.749506 3.658149 2.848390 3.845441 15 C 4.522319 5.811480 3.811617 2.834582 3.732322 16 C 3.863540 5.203858 4.905298 4.145771 4.924727 17 C 4.029461 5.269719 5.022426 4.138833 4.837328 18 C 3.671332 4.942952 5.475914 4.657933 5.344118 19 H 4.945997 6.271769 3.607560 2.970713 3.960762 20 H 5.178969 6.372031 3.884359 2.950993 3.765288 21 H 4.120350 5.355862 5.654049 4.993335 5.698666 22 H 4.392765 5.467943 5.832010 4.981471 5.561406 23 H 3.794807 4.896389 6.520048 5.740964 6.335628 24 H 6.016109 6.331967 4.656881 5.758374 3.793122 25 H 4.973773 4.996597 5.515060 6.479598 4.552380 26 C 6.302177 6.458490 4.952457 6.485888 4.216949 27 C 6.093035 6.068174 5.631013 6.997120 4.756008 28 H 2.144733 1.082651 7.829983 8.126512 7.142183 29 H 3.855884 3.381734 6.280819 7.301966 5.351897 30 H 2.142792 3.384142 3.658944 3.863642 3.099398 31 H 6.987937 7.019761 5.815607 7.391201 5.150957 32 H 6.933756 7.246481 4.574259 6.138600 3.947192 33 H 5.835176 5.577558 6.334116 7.658416 5.432466 34 H 4.697507 4.790566 4.912740 6.275959 4.175203 35 H 5.460821 5.939654 3.627366 5.154066 3.099362 36 H 3.384102 2.148397 7.912634 8.629730 7.057242 37 H 1.082352 2.146771 6.044710 6.011074 5.546595 38 H 7.100733 7.034137 6.345076 7.711145 5.508089 39 O 7.050513 8.350063 2.621353 1.639218 3.510864 40 H 7.575186 8.821453 2.678750 2.242716 3.639931 41 H 6.849284 8.072739 2.556082 1.478581 3.027781 11 12 13 14 15 11 C 0.000000 12 C 2.696831 0.000000 13 C 5.895920 6.156790 0.000000 14 C 6.150898 6.841016 1.398113 0.000000 15 C 6.371747 6.064126 1.396117 2.398952 0.000000 16 C 6.823636 7.376537 2.423226 1.387513 2.772815 17 C 7.022794 6.658842 2.425291 2.776757 1.389177 18 C 7.232451 7.292267 2.798994 2.404687 2.402007 19 H 6.135246 7.215838 2.151034 1.084254 3.384352 20 H 6.526885 5.845065 2.151742 3.386667 1.085290 21 H 7.287534 8.094611 3.402575 2.145449 3.855721 22 H 7.614143 6.896064 3.404076 3.859369 2.147791 23 H 7.958319 7.957732 3.882114 3.386379 3.384347 24 H 3.354218 1.091019 6.186215 7.053868 6.054520 25 H 3.523827 1.090005 6.414071 7.085833 6.105935 26 C 1.529551 2.458924 7.040206 7.477120 7.404814 27 C 2.449604 1.533393 7.330082 7.874440 7.408782 28 H 6.395158 6.471934 6.793800 6.375212 6.507836 29 H 3.228947 2.839718 6.889412 7.074338 6.793749 30 H 4.155364 4.459003 2.803252 2.836589 2.915350 31 H 2.180057 3.433700 7.964721 8.296664 8.400663 32 H 2.160543 2.762788 6.959864 7.532924 7.369875 33 H 2.752081 2.169097 7.780325 8.185157 7.823502 34 H 1.091775 3.218633 6.355847 6.418145 6.802027 35 H 1.089345 3.608212 5.675625 5.845790 6.374383 36 H 5.333476 5.154847 7.726091 7.597806 7.485887 37 H 5.929281 6.197519 4.490242 3.968099 4.304883 38 H 3.424883 2.182346 8.167758 8.810201 8.190302 39 O 6.520960 7.359899 2.834393 3.243849 4.044451 40 H 6.426407 7.476145 3.660207 3.999453 4.890285 41 H 6.362144 6.204864 2.710305 3.974913 3.076641 16 17 18 19 20 16 C 0.000000 17 C 2.406027 0.000000 18 C 1.390164 1.387804 0.000000 19 H 2.140922 3.860978 3.384573 0.000000 20 H 3.858042 2.139519 3.380749 4.287267 0.000000 21 H 1.082913 3.387256 2.147408 2.464200 4.940939 22 H 3.387807 1.082613 2.145751 4.943589 2.462153 23 H 2.147538 2.144977 1.083122 4.277932 4.274006 24 H 7.708525 6.802270 7.594093 7.445555 5.660732 25 H 7.439858 6.508842 7.170770 7.587811 5.872147 26 C 8.200274 8.133031 8.506793 7.498816 7.370884 27 C 8.440121 8.004596 8.500909 8.094878 7.268037 28 H 5.632576 5.779853 5.301253 6.904173 7.120552 29 H 7.167360 6.887347 7.075411 7.439518 6.956453 30 H 2.994838 3.068904 3.106966 3.425154 3.541929 31 H 9.003347 9.098247 9.382756 8.229412 8.417136 32 H 8.400909 8.253837 8.733110 7.525417 7.232968 33 H 8.602002 8.255675 8.635437 8.418211 7.780106 34 H 6.909857 7.267283 7.318522 6.398445 7.072564 35 H 6.658183 7.127365 7.256095 5.654034 6.597892 36 H 7.237072 7.116188 6.987616 8.046099 7.855500 37 H 3.163718 3.576181 2.920298 4.592028 5.104528 38 H 9.414126 8.833482 9.424746 9.044738 7.936771 39 O 4.597529 5.197957 5.421327 2.881079 4.330857 40 H 5.370276 6.067323 6.265468 3.478199 5.126656 41 H 5.116491 4.455537 5.310450 4.296617 2.677217 21 22 23 24 25 21 H 0.000000 22 H 4.282161 0.000000 23 H 2.473603 2.471521 0.000000 24 H 8.516310 7.005895 8.331534 0.000000 25 H 8.162826 6.594145 7.722578 1.755603 0.000000 26 C 8.735941 8.620489 9.242901 2.913437 3.404926 27 C 9.047048 8.309909 9.147887 2.168305 2.209370 28 H 5.638890 5.897303 5.034943 7.372041 5.970179 29 H 7.592111 7.113455 7.437138 3.916828 2.525568 30 H 3.653628 3.759460 3.816732 4.946526 4.521269 31 H 9.454484 9.611979 10.089705 3.917372 4.281248 32 H 9.008006 8.759812 9.553795 2.801350 3.824494 33 H 9.122765 8.531516 9.178905 3.043337 2.430320 34 H 7.248901 7.843784 7.930597 4.084297 3.806888 35 H 7.070159 7.839517 8.049378 4.082493 4.495184 36 H 7.428396 7.215815 6.990509 6.177694 4.592812 37 H 3.298727 3.977941 2.871661 6.880965 5.934170 38 H 10.063486 9.075441 10.081292 2.400320 2.719404 39 O 5.212095 6.133465 6.469480 7.190518 7.966427 40 H 5.909843 7.006886 7.311834 7.285817 8.188310 41 H 6.072324 5.059393 6.361955 5.771776 6.665919 26 27 28 29 30 26 C 0.000000 27 C 1.527463 0.000000 28 H 7.482456 7.066613 0.000000 29 H 3.665998 2.929162 4.273464 0.000000 30 H 5.438417 5.497090 4.277522 4.290981 0.000000 31 H 1.091081 2.186444 7.990377 4.143787 6.290408 32 H 1.093726 2.154831 8.300532 4.591895 5.772606 33 H 2.148916 1.092683 6.503219 2.240551 5.628789 34 H 2.169925 2.811718 5.753042 2.718705 4.251351 35 H 2.196355 3.417489 6.946543 4.224532 4.317854 36 H 6.032093 5.373307 2.474982 2.455324 4.942698 37 H 7.238763 7.103056 2.477157 4.938222 2.455661 38 H 2.185113 1.091216 8.009780 3.810544 6.481862 39 O 7.501505 8.238744 9.169466 8.572416 5.025699 40 H 7.328204 8.208751 9.677218 8.779002 5.545461 41 H 7.042016 7.371355 8.962053 7.935370 4.769158 31 32 33 34 35 31 H 0.000000 32 H 1.761152 0.000000 33 H 2.464189 3.048341 0.000000 34 H 2.458442 3.061257 2.673030 0.000000 35 H 2.643927 2.454064 3.800306 1.766397 0.000000 36 H 6.388413 6.986579 4.576538 4.581418 6.152148 37 H 7.938983 7.806803 6.893966 5.613261 6.203487 38 H 2.597391 2.472968 1.757730 3.835068 4.294707 39 O 8.284391 7.110011 8.891214 7.194999 5.885174 40 H 8.032969 6.863736 8.899912 7.144117 5.678803 41 H 8.016981 6.561499 8.137081 7.179315 6.087274 36 37 38 39 40 36 H 0.000000 37 H 4.283206 0.000000 38 H 6.193208 8.112317 0.000000 39 O 9.824470 6.949466 8.966212 0.000000 40 H 10.171885 7.557160 8.898513 0.959975 0.000000 41 H 9.368070 6.904088 7.932196 2.570777 3.104027 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3467858 0.2064863 0.1435909 Leave Link 202 at Sat Mar 3 15:56:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.6305793770 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027869568 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.6277924202 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 393.439 Ang**2 GePol: Cavity volume = 495.646 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146651461 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.6131272741 Hartrees. Leave Link 301 at Sat Mar 3 15:56:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88713. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 15:56:44 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:56:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 0.000032 0.000052 Rot= 1.000000 -0.000001 -0.000015 -0.000035 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18668672720 Leave Link 401 at Sat Mar 3 15:56:51 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 3341 2977. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-14 for 1548 1481. E= -1403.72560981556 DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72560981556 IErMin= 1 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 3.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=1.30D-03 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -1403.72565121685 Delta-E= -0.000041401297 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72565121685 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 8.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02 0.993D+00 Coeff: 0.678D-02 0.993D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=3.52D-04 DE=-4.14D-05 OVMax= 5.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 1.06D+00 E= -1403.72565218924 Delta-E= -0.000000972387 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72565218924 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 2.86D-06 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.682D-01 0.554D+00 0.514D+00 Coeff-En: 0.000D+00 0.363D+00 0.637D+00 Coeff: -0.333D-01 0.456D+00 0.577D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=2.50D-04 DE=-9.72D-07 OVMax= 3.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.09D+00 5.20D-01 E= -1403.72565429662 Delta-E= -0.000002107380 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72565429662 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01-0.317D-01 0.204D+00 0.838D+00 Coeff: -0.100D-01-0.317D-01 0.204D+00 0.838D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=5.05D-05 DE=-2.11D-06 OVMax= 9.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 1.09D+00 6.64D-01 9.70D-01 E= -1403.72565448151 Delta-E= -0.000000184895 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72565448151 IErMin= 5 ErrMin= 3.12D-06 ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-03-0.571D-01 0.498D-01 0.369D+00 0.638D+00 Coeff: 0.723D-03-0.571D-01 0.498D-01 0.369D+00 0.638D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=7.34D-06 DE=-1.85D-07 OVMax= 2.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.09D+00 6.72D-01 1.01D+00 8.31D-01 E= -1403.72565449016 Delta-E= -0.000000008650 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72565449016 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 8.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.220D-01-0.318D-02 0.607D-01 0.304D+00 0.658D+00 Coeff: 0.158D-02-0.220D-01-0.318D-02 0.607D-01 0.304D+00 0.658D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=2.92D-06 DE=-8.65D-09 OVMax= 9.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.09D+00 6.75D-01 1.02D+00 9.15D-01 CP: 8.66D-01 E= -1403.72565449154 Delta-E= -0.000000001380 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72565449154 IErMin= 7 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.313D-02-0.454D-02-0.632D-02 0.550D-01 0.224D+00 Coeff-Com: 0.734D+00 Coeff: 0.448D-03-0.313D-02-0.454D-02-0.632D-02 0.550D-01 0.224D+00 Coeff: 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=9.29D-07 DE=-1.38D-09 OVMax= 3.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.09D+00 6.75D-01 1.02D+00 9.30D-01 CP: 9.32D-01 9.07D-01 E= -1403.72565449170 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 9.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72565449170 IErMin= 8 ErrMin= 9.74D-08 ErrMax= 9.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-04 0.195D-02-0.188D-02-0.133D-01-0.213D-01 0.828D-02 Coeff-Com: 0.350D+00 0.676D+00 Coeff: -0.303D-04 0.195D-02-0.188D-02-0.133D-01-0.213D-01 0.828D-02 Coeff: 0.350D+00 0.676D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=5.96D-07 DE=-1.59D-10 OVMax= 8.06D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72565449 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0035 KE= 1.398789786093D+03 PE=-6.866137021761D+03 EE= 2.281008453902D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 16:10:27 2018, MaxMem= 3087007744 cpu: 9723.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:10:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.64001279D+02 Leave Link 801 at Sat Mar 3 16:10:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:10:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:10:28 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:10:28 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:10:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88713. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 16:10:48 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:10:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:14:41 2018, MaxMem= 3087007744 cpu: 2795.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55572486D+00-3.77030151D-01 5.09539651D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000276266 -0.000205586 0.000217456 2 6 -0.000044424 -0.000018206 0.000077422 3 6 0.000000227 -0.000017754 0.000016319 4 6 0.000002240 -0.000000037 0.000123653 5 6 0.000060589 0.000013351 0.000020849 6 6 0.000083400 0.000030600 0.000115458 7 6 0.000099613 0.000039720 0.000061675 8 8 0.001196688 0.000204961 0.000427159 9 14 -0.000033810 0.000045094 -0.000226406 10 1 -0.001189750 -0.000130182 -0.000524881 11 6 0.000062144 -0.000033332 0.000106159 12 6 -0.000199150 0.000070424 0.000020242 13 6 0.000061512 -0.000036389 -0.000071047 14 6 0.000028225 -0.000023688 -0.000069018 15 6 0.000118862 -0.000058623 -0.000048005 16 6 0.000067540 -0.000037915 -0.000060986 17 6 0.000145677 -0.000093462 -0.000052339 18 6 0.000123446 -0.000087798 -0.000068828 19 1 0.000009225 0.000008149 0.000015019 20 1 -0.000011378 0.000003275 0.000002380 21 1 -0.000004464 0.000007182 0.000009362 22 1 -0.000014860 0.000021565 0.000008032 23 1 -0.000013981 0.000010246 0.000015667 24 1 0.000009373 0.000001739 -0.000013131 25 1 0.000011689 -0.000000570 0.000002168 26 6 -0.000069931 0.000085525 -0.000003971 27 6 -0.000120878 0.000166478 -0.000072919 28 1 -0.000006963 -0.000004178 0.000005494 29 1 0.000002769 0.000008762 0.000007522 30 1 0.000003670 0.000002919 -0.000011639 31 1 -0.000003346 -0.000000788 0.000001336 32 1 0.000016177 -0.000010575 0.000011053 33 1 -0.000013555 -0.000001185 -0.000008504 34 1 -0.000020038 0.000008294 -0.000028835 35 1 0.000015618 0.000014785 -0.000010100 36 1 -0.000002335 0.000003130 0.000003550 37 1 -0.000012385 -0.000001544 -0.000004480 38 1 0.000001597 -0.000016446 0.000015182 39 8 -0.000070559 0.000044926 -0.000009983 40 1 0.000007317 -0.000015350 -0.000014127 41 1 -0.000019527 0.000002479 0.000016043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196688 RMS 0.000177872 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:14:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 300 Point Number: 232 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.619153 -0.369820 -1.034038 2 6 1.776021 -0.446578 0.789568 3 6 2.975635 -0.746061 1.438758 4 6 0.638799 -0.209439 1.559043 5 6 3.035316 -0.812473 2.821380 6 6 0.695137 -0.285809 2.945914 7 6 1.891179 -0.585377 3.578162 8 8 -1.456241 -0.217226 -2.385532 9 14 -2.686282 0.732690 -1.882443 10 1 -0.566954 -0.095339 -2.008299 11 6 2.090604 -2.095938 -1.566935 12 6 3.250802 0.338311 -1.602628 13 6 -2.664982 1.040958 -0.048329 14 6 -3.128454 0.079290 0.854504 15 6 -2.129713 2.224925 0.462408 16 6 -3.055751 0.293665 2.223427 17 6 -2.050944 2.444480 1.831862 18 6 -2.516298 1.477940 2.712342 19 1 -3.555934 -0.844182 0.480250 20 1 -1.770374 2.990572 -0.217676 21 1 -3.421407 -0.459295 2.910485 22 1 -1.631119 3.367346 2.211489 23 1 -2.461542 1.647881 3.780647 24 1 3.038431 0.999765 -2.443876 25 1 3.701897 0.947439 -0.819310 26 6 3.194475 -1.904839 -2.608317 27 6 4.131364 -0.832328 -2.055959 28 1 1.936661 -0.640329 4.658460 29 1 3.873371 -0.930993 0.860150 30 1 -0.300866 0.039243 1.076722 31 1 3.716281 -2.840723 -2.813979 32 1 2.758989 -1.558735 -3.550019 33 1 4.682031 -1.242595 -1.206016 34 1 2.466319 -2.651559 -0.705485 35 1 1.223314 -2.624899 -1.960231 36 1 3.973189 -1.042989 3.310886 37 1 -0.200210 -0.103702 3.526152 38 1 4.868740 -0.513087 -2.794277 39 8 -4.069633 -0.067919 -2.246313 40 1 -4.026102 -0.704878 -2.963209 41 1 -2.637041 2.042524 -2.566630 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11033 NET REACTION COORDINATE UP TO THIS POINT = 26.92606 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. Point Number233 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:14:42 2018, MaxMem= 3087007744 cpu: 5.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.616225 -0.371644 -1.031798 2 6 0 1.775087 -0.447460 0.791728 3 6 0 2.975492 -0.746610 1.439645 4 6 0 0.638852 -0.209646 1.562447 5 6 0 3.036859 -0.812222 2.822237 6 6 0 0.696916 -0.285117 2.949306 7 6 0 1.893662 -0.584545 3.580276 8 8 0 -1.456638 -0.216820 -2.386878 9 14 0 -2.686743 0.733242 -1.884504 10 1 0 -0.569201 -0.094966 -2.010865 11 6 0 2.091303 -2.096632 -1.564957 12 6 0 3.245620 0.340365 -1.602049 13 6 0 -2.663494 1.040514 -0.050278 14 6 0 -3.127385 0.078870 0.852358 15 6 0 -2.126552 2.223605 0.460745 16 6 0 -3.053825 0.292563 2.221343 17 6 0 -2.046874 2.442446 1.830247 18 6 0 -2.512964 1.476056 2.710508 19 1 0 -3.556036 -0.843976 0.477983 20 1 0 -1.766956 2.989271 -0.219178 21 1 0 -3.420106 -0.460198 2.908289 22 1 0 -1.626174 3.364820 2.210088 23 1 0 -2.457917 1.645652 3.778848 24 1 0 3.030660 1.002088 -2.442475 25 1 0 3.696556 0.949795 -0.818856 26 6 0 3.192877 -1.902803 -2.608193 27 6 0 4.128069 -0.828063 -2.057358 28 1 0 1.940450 -0.638903 4.660570 29 1 0 3.872562 -0.931764 0.860092 30 1 0 -0.301326 0.038813 1.081046 31 1 0 3.716630 -2.837392 -2.814802 32 1 0 2.754901 -1.557799 -3.549092 33 1 0 4.681147 -1.237155 -1.208504 34 1 0 2.469683 -2.651304 -0.704204 35 1 0 1.224866 -2.627769 -1.956914 36 1 0 3.975303 -1.042459 3.310792 37 1 0 -0.197684 -0.102537 3.530581 38 1 0 4.863360 -0.506961 -2.796860 39 8 0 -4.070429 -0.067097 -2.247682 40 1 0 -4.027210 -0.704904 -2.963902 41 1 0 -2.638583 2.043260 -2.568327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832002 0.000000 3 C 2.845389 1.396517 0.000000 4 C 2.776978 1.393411 2.400687 0.000000 5 C 4.131089 2.418282 1.385507 2.774997 0.000000 6 C 4.086784 2.417427 2.771996 1.390124 2.401942 7 C 4.625313 2.794433 2.403938 2.405562 1.390453 8 O 3.361949 4.538808 5.879349 4.470828 6.905136 9 Si 4.523650 5.335185 6.730589 4.881607 7.569775 10 H 2.410645 3.670758 4.989541 3.773739 6.072644 11 C 1.866960 2.893739 3.410570 3.930774 4.668111 12 C 1.867371 2.917756 3.241356 4.136640 4.576717 13 C 4.612327 4.756474 6.100151 3.881916 6.646653 14 C 5.123947 4.931017 6.186390 3.843437 6.532409 15 C 4.792847 4.739929 5.984253 3.844726 6.438456 16 C 5.730049 5.090170 6.167949 3.784471 6.219169 17 C 5.434031 4.902802 5.962114 3.783971 6.117291 18 C 5.871035 5.076319 6.056276 3.754142 6.004102 19 H 5.408772 5.355048 6.602662 4.378987 6.997343 20 H 4.837563 5.037770 6.260936 4.381230 6.839459 21 H 6.395057 5.609815 6.568304 4.283598 6.467127 22 H 5.914738 5.302245 6.218743 4.280956 6.290174 23 H 6.618945 5.587694 6.380965 4.236100 6.094983 24 H 2.424413 3.760016 4.258151 4.819590 5.568569 25 H 2.473727 2.870251 2.915227 4.045301 4.098470 26 C 2.704682 3.960759 4.215334 5.175333 5.541054 27 C 2.751264 3.714656 3.682947 5.065576 5.000143 28 H 5.707854 3.877104 3.384858 3.387740 2.147469 29 H 2.997339 2.153746 1.083927 3.386980 2.136048 30 H 2.882635 2.152129 3.388660 1.085087 3.859985 31 H 3.697394 4.742196 4.798018 5.961382 6.028234 32 H 3.006712 4.586459 5.059070 5.694121 6.420998 33 H 3.189684 3.615208 3.187882 5.007404 4.373914 34 H 2.456127 2.752672 2.912009 3.801493 4.017424 35 H 2.469636 3.551271 4.259116 4.310062 5.424004 36 H 4.987317 3.397155 2.142041 3.857745 1.082761 37 H 4.917111 3.392951 3.854334 2.141218 3.386396 38 H 3.698330 4.734864 4.644293 6.077699 5.916379 39 O 5.823156 6.599450 7.981424 6.059268 8.762011 40 H 5.974315 6.916479 8.272291 6.519605 9.131921 41 H 5.127969 6.080636 7.440770 5.734148 8.332022 6 7 8 9 10 6 C 0.000000 7 C 1.385634 0.000000 8 O 5.754766 6.853223 0.000000 9 Si 5.987647 7.251241 1.633449 0.000000 10 H 5.122744 6.129131 0.971483 2.277252 0.000000 11 C 5.060087 5.366460 4.098430 5.562375 3.359134 12 C 5.253756 5.435047 4.799755 5.952064 3.861283 13 C 4.695440 6.048918 2.914977 1.859931 3.085333 14 C 4.376637 5.752614 3.656703 2.848295 3.843510 15 C 4.523118 5.811997 3.809648 2.834641 3.729608 16 C 3.864156 5.205156 4.903690 4.145712 4.922917 17 C 4.027440 5.268121 5.020381 4.138863 4.834886 18 C 3.669071 4.941753 5.474030 4.657908 5.342068 19 H 4.950491 6.276204 3.606692 2.970629 3.959364 20 H 5.179920 6.372452 3.882556 2.951098 3.762616 21 H 4.120947 5.357533 5.652720 4.993295 5.697292 22 H 4.389217 5.464810 5.830007 4.981535 5.559114 23 H 3.790643 4.893817 6.518247 5.740942 6.333860 24 H 6.014530 6.331169 4.650233 5.750852 3.787983 25 H 4.972112 4.995697 5.511361 6.475261 4.550725 26 C 6.303375 6.459328 4.950708 6.484010 4.216433 27 C 6.093791 6.069167 5.627714 6.993512 4.754360 28 H 2.144753 1.082672 7.834851 8.132139 7.148584 29 H 3.855865 3.381716 6.281268 7.302707 5.354613 30 H 2.142852 3.384184 3.664231 3.868712 3.106375 31 H 6.989831 7.021079 5.814914 7.390404 5.151269 32 H 6.934278 7.246851 4.570124 6.134428 3.944069 33 H 5.836769 5.579282 6.332619 7.656712 5.432729 34 H 4.699967 4.791666 4.916717 6.279888 4.180556 35 H 5.462394 5.939910 3.631530 5.157743 3.104300 36 H 3.384090 2.148380 7.915246 8.632906 7.061891 37 H 1.082370 2.146749 6.050979 6.018063 5.553891 38 H 7.101190 7.035125 6.339925 7.705488 5.504567 39 O 7.055763 8.354832 2.621773 1.639216 3.509338 40 H 7.580212 8.825954 2.679369 2.242814 3.638423 41 H 6.855010 8.077866 2.556927 1.478540 3.027394 11 12 13 14 15 11 C 0.000000 12 C 2.696809 0.000000 13 C 5.894407 6.149458 0.000000 14 C 6.149058 6.834302 1.398108 0.000000 15 C 6.368534 6.054911 1.396122 2.398941 0.000000 16 C 6.820312 7.369099 2.423231 1.387514 2.772808 17 C 7.018201 6.649052 2.425285 2.776736 1.389163 18 C 7.227930 7.283490 2.798981 2.404655 2.401994 19 H 6.134753 7.210529 2.151045 1.084225 3.384343 20 H 6.524085 5.835663 2.151734 3.386649 1.085288 21 H 7.284468 8.088013 3.402605 2.145492 3.855717 22 H 7.609077 6.885789 3.404069 3.859344 2.147778 23 H 7.953386 7.949098 3.882095 3.386346 3.384323 24 H 3.354772 1.091056 6.176364 7.044840 6.042982 25 H 3.523382 1.090018 6.406963 7.079381 6.096603 26 C 1.529502 2.459047 7.035846 7.473162 7.398781 27 C 2.449519 1.533377 7.324294 7.869599 7.400933 28 H 6.395695 6.471694 6.797707 6.379704 6.509454 29 H 3.226556 2.841391 6.887574 7.072530 6.790081 30 H 4.157659 4.457663 2.804128 2.835579 2.913682 31 H 2.180029 3.433768 7.961579 8.294166 8.395576 32 H 2.160439 2.763116 6.953556 7.526801 7.362500 33 H 2.751918 2.168913 7.776440 8.182435 7.817163 34 H 1.091664 3.218430 6.356623 6.419027 6.800532 35 H 1.089243 3.608213 5.675465 5.844654 6.372826 36 H 5.332323 5.155642 7.727173 7.599306 7.484824 37 H 5.931306 6.196482 4.495479 3.973529 4.307594 38 H 3.424754 2.182342 8.160388 8.804089 8.180884 39 O 6.523194 7.355776 2.834581 3.243592 4.044941 40 H 6.428852 7.472703 3.659974 3.998478 4.890488 41 H 6.365318 6.201402 2.710478 3.974776 3.077333 16 17 18 19 20 16 C 0.000000 17 C 2.406015 0.000000 18 C 1.390134 1.387808 0.000000 19 H 2.140850 3.860928 3.384482 0.000000 20 H 3.858032 2.139513 3.380741 4.287263 0.000000 21 H 1.082916 3.387225 2.147349 2.464174 4.940931 22 H 3.387784 1.082608 2.145751 4.943533 2.462152 23 H 2.147506 2.144968 1.083118 4.277830 4.273986 24 H 7.699064 6.790591 7.583511 7.437849 5.648811 25 H 7.432524 6.498672 7.161808 7.582843 5.862512 26 C 8.195446 8.126249 8.500699 7.496227 7.364762 27 C 8.434612 7.996225 8.493811 8.091581 7.259633 28 H 5.635623 5.779636 5.301763 6.909953 7.121829 29 H 7.164274 6.882311 7.070825 7.438937 6.952949 30 H 2.990137 3.063608 3.100348 3.425805 3.541731 31 H 8.999913 9.092368 9.377779 8.228476 8.411717 32 H 8.394228 8.245986 8.725668 7.520293 7.225743 33 H 8.598470 8.248621 8.629914 8.417246 7.772997 34 H 6.909003 7.264229 7.315883 6.401039 7.071100 35 H 6.655326 7.124181 7.252419 5.653995 6.597110 36 H 7.237253 7.113592 6.985762 8.048930 7.854240 37 H 3.166663 3.575972 2.919760 4.598545 5.107111 38 H 9.407626 8.823857 9.416667 9.040156 7.926486 39 O 4.597284 5.198277 5.421316 2.880519 4.331535 40 H 5.369281 6.067241 6.264859 3.476768 5.127298 41 H 5.116474 4.456110 5.310706 4.296261 2.678277 21 22 23 24 25 21 H 0.000000 22 H 4.282108 0.000000 23 H 2.473518 2.471507 0.000000 24 H 8.507723 6.993921 8.321269 0.000000 25 H 8.156382 6.583183 7.713665 1.755646 0.000000 26 C 8.731794 8.613184 9.236737 2.914133 3.404811 27 C 9.042562 8.300763 9.140885 2.168427 2.209269 28 H 5.642515 5.895377 5.034109 7.371205 5.969252 29 H 7.589499 7.107686 7.432171 3.918614 2.527866 30 H 3.648921 3.753969 3.809325 4.944211 4.519134 31 H 9.451869 9.605337 10.084589 3.918009 4.281004 32 H 9.001845 8.751808 9.546428 2.802439 3.824779 33 H 9.120414 8.523335 9.173358 3.043190 2.429814 34 H 7.248495 7.839827 7.927347 4.084552 3.806085 35 H 7.067130 7.836035 8.045122 4.083200 4.494819 36 H 7.429207 7.211948 6.987942 6.178399 4.593557 37 H 3.301389 3.975783 2.868179 6.878939 5.932125 38 H 10.058167 9.065002 10.073469 2.400335 2.719572 39 O 5.211669 6.133852 6.469372 7.183770 7.962517 40 H 5.908560 7.006982 7.311120 7.280057 8.185097 41 H 6.072183 5.060113 6.362183 5.765430 6.662604 26 27 28 29 30 26 C 0.000000 27 C 1.527440 0.000000 28 H 7.483377 7.067674 0.000000 29 H 3.665228 2.930452 4.273459 0.000000 30 H 5.439651 5.497326 4.277599 4.290941 0.000000 31 H 1.091083 2.186415 7.991830 4.142533 6.292389 32 H 1.093682 2.154850 8.300979 4.591513 5.773029 33 H 2.148759 1.092614 6.505026 2.241911 5.629847 34 H 2.169894 2.811669 5.754185 2.715126 4.254684 35 H 2.196089 3.417254 6.946851 4.221641 4.320777 36 H 6.032145 5.374601 2.474951 2.455350 4.942719 37 H 7.240263 7.103773 2.477131 4.938221 2.455798 38 H 2.185060 1.091157 8.010872 3.812537 6.481512 39 O 7.500359 8.235937 9.175051 8.573039 5.029690 40 H 7.327424 8.206434 9.682452 8.779566 5.549498 41 H 7.041230 7.368389 8.967635 7.937243 4.774777 31 32 33 34 35 31 H 0.000000 32 H 1.761097 0.000000 33 H 2.463989 3.048210 0.000000 34 H 2.458481 3.061126 2.672959 0.000000 35 H 2.643635 2.453747 3.799975 1.766185 0.000000 36 H 6.388396 6.986628 4.578227 4.579898 6.150353 37 H 7.941359 7.807517 6.895599 5.616446 6.205888 38 H 2.597349 2.472997 1.757629 3.834985 4.294413 39 O 8.284591 7.106405 8.890389 7.199550 5.889120 40 H 8.033480 6.860533 8.899449 7.148729 5.682933 41 H 8.016873 6.558902 8.135643 7.183890 6.092501 36 37 38 39 40 36 H 0.000000 37 H 4.283174 0.000000 38 H 6.195064 8.112598 0.000000 39 O 9.827602 6.956129 8.961454 0.000000 40 H 10.174770 7.563493 8.894342 0.960019 0.000000 41 H 9.371723 6.910796 7.926853 2.570331 3.104379 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3466100 0.2066819 0.1436525 Leave Link 202 at Sat Mar 3 16:14:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.8058529275 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027874359 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.8030654916 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 393.452 Ang**2 GePol: Cavity volume = 495.646 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146662162 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.7883992754 Hartrees. Leave Link 301 at Sat Mar 3 16:14:43 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88721. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:14:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000085 -0.000022 Rot= 1.000000 -0.000008 -0.000014 -0.000042 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18677502205 Leave Link 401 at Sat Mar 3 16:14:53 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 2381 713. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-14 for 1551 1484. E= -1403.72565451069 DIIS: error= 9.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72565451069 IErMin= 1 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.11D-03 OVMax= 7.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1403.72567106371 Delta-E= -0.000016553012 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72567106371 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.102D+01 Coeff: -0.235D-01 0.102D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.75D-04 DE=-1.66D-05 OVMax= 2.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.09D+00 E= -1403.72567156311 Delta-E= -0.000000499406 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72567156311 IErMin= 2 ErrMin= 4.28D-05 ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 7.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.546D+00 0.512D+00 Coeff: -0.578D-01 0.546D+00 0.512D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.05D-04 DE=-4.99D-07 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.09D+00 5.51D-01 E= -1403.72567210097 Delta-E= -0.000000537862 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72567210097 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 7.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02-0.270D-01 0.769D-01 0.956D+00 Coeff: -0.578D-02-0.270D-01 0.769D-01 0.956D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.75D-05 DE=-5.38D-07 OVMax= 3.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.10D+00 6.33D-01 1.07D+00 E= -1403.72567211663 Delta-E= -0.000000015654 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72567211663 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.413D-01-0.138D-03 0.355D+00 0.686D+00 Coeff: 0.104D-02-0.413D-01-0.138D-03 0.355D+00 0.686D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=3.60D-06 DE=-1.57D-08 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.10D+00 6.37D-01 1.12D+00 9.79D-01 E= -1403.72567211827 Delta-E= -0.000000001638 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72567211827 IErMin= 6 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.172D-01-0.942D-02 0.580D-01 0.341D+00 0.626D+00 Coeff: 0.122D-02-0.172D-01-0.942D-02 0.580D-01 0.341D+00 0.626D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=2.05D-06 DE=-1.64D-09 OVMax= 5.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.10D+00 6.39D-01 1.13D+00 1.06D+00 CP: 8.62D-01 E= -1403.72567211856 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72567211856 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.400D-03-0.266D-02-0.217D-01 0.213D-01 0.183D+00 Coeff-Com: 0.820D+00 Coeff: 0.232D-03-0.400D-03-0.266D-02-0.217D-01 0.213D-01 0.183D+00 Coeff: 0.820D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=9.42D-07 DE=-2.98D-10 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 1.10D+00 6.40D-01 1.14D+00 1.09D+00 CP: 9.60D-01 9.67D-01 E= -1403.72567211877 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72567211877 IErMin= 8 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-04 0.222D-02-0.980D-04-0.196D-01-0.369D-01 0.864D-02 Coeff-Com: 0.413D+00 0.633D+00 Coeff: -0.479D-04 0.222D-02-0.980D-04-0.196D-01-0.369D-01 0.864D-02 Coeff: 0.413D+00 0.633D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=3.49D-07 DE=-2.04D-10 OVMax= 6.98D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1403.72567212 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 KE= 1.398794476670D+03 PE=-6.866492036113D+03 EE= 2.281183488049D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 9628.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.64234370D+02 Leave Link 801 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:28:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41134 LenP2D= 88721. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 381 Leave Link 701 at Sat Mar 3 16:28:43 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:28:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:32:36 2018, MaxMem= 3087007744 cpu: 2796.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55145434D+00-3.75763871D-01 5.06687149D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000269608 -0.000163204 0.000224723 2 6 -0.000026909 -0.000023799 0.000070963 3 6 -0.000010276 -0.000009564 0.000031306 4 6 0.000010690 -0.000011097 0.000117861 5 6 0.000061805 0.000020838 0.000019757 6 6 0.000069420 0.000028101 0.000117147 7 6 0.000100068 0.000041768 0.000071404 8 8 -0.000606124 -0.000001869 -0.000487174 9 14 -0.000074377 0.000024728 -0.000080990 10 1 0.000582015 0.000050582 0.000270412 11 6 0.000051705 0.000015781 0.000070742 12 6 -0.000188987 0.000081510 0.000010487 13 6 0.000027587 -0.000003450 -0.000046669 14 6 0.000025637 -0.000012481 -0.000062961 15 6 0.000085978 -0.000050023 -0.000053638 16 6 0.000063634 -0.000041261 -0.000052350 17 6 0.000128921 -0.000082586 -0.000048086 18 6 0.000116940 -0.000063956 -0.000058846 19 1 -0.000000349 -0.000003341 -0.000001108 20 1 -0.000002996 0.000005412 0.000003292 21 1 0.000001758 0.000001263 0.000001540 22 1 0.000000666 0.000018049 0.000010787 23 1 -0.000004151 0.000007663 0.000019706 24 1 0.000020120 -0.000016519 0.000006607 25 1 0.000008945 -0.000002746 -0.000004556 26 6 -0.000050355 0.000079629 0.000006763 27 6 -0.000138855 0.000169139 -0.000072316 28 1 -0.000008152 -0.000002342 -0.000008922 29 1 0.000007721 -0.000001489 -0.000007411 30 1 -0.000000209 -0.000000508 -0.000012200 31 1 -0.000000464 0.000000020 0.000000320 32 1 0.000007759 0.000003622 -0.000012202 33 1 0.000018819 -0.000019528 0.000026035 34 1 0.000016204 -0.000017076 0.000035521 35 1 -0.000046896 -0.000016151 -0.000026232 36 1 -0.000004632 -0.000000367 -0.000003257 37 1 -0.000003179 -0.000002903 -0.000012864 38 1 0.000027711 -0.000001483 -0.000012565 39 8 -0.000024409 -0.000003627 -0.000062460 40 1 -0.000000067 0.000014084 0.000019978 41 1 0.000026892 -0.000010821 -0.000008545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606124 RMS 0.000108521 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:32:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 300 Point Number: 233 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.616225 -0.371644 -1.031798 2 6 1.775087 -0.447460 0.791728 3 6 2.975492 -0.746610 1.439645 4 6 0.638852 -0.209646 1.562447 5 6 3.036859 -0.812222 2.822237 6 6 0.696916 -0.285117 2.949306 7 6 1.893662 -0.584545 3.580276 8 8 -1.456638 -0.216820 -2.386878 9 14 -2.686743 0.733242 -1.884504 10 1 -0.569201 -0.094966 -2.010865 11 6 2.091303 -2.096632 -1.564957 12 6 3.245620 0.340365 -1.602049 13 6 -2.663494 1.040514 -0.050278 14 6 -3.127385 0.078870 0.852358 15 6 -2.126552 2.223605 0.460745 16 6 -3.053825 0.292563 2.221343 17 6 -2.046874 2.442446 1.830247 18 6 -2.512964 1.476056 2.710508 19 1 -3.556036 -0.843976 0.477983 20 1 -1.766956 2.989271 -0.219178 21 1 -3.420106 -0.460198 2.908289 22 1 -1.626174 3.364820 2.210088 23 1 -2.457917 1.645652 3.778848 24 1 3.030660 1.002088 -2.442475 25 1 3.696556 0.949795 -0.818856 26 6 3.192877 -1.902803 -2.608193 27 6 4.128069 -0.828063 -2.057358 28 1 1.940450 -0.638903 4.660570 29 1 3.872562 -0.931764 0.860092 30 1 -0.301326 0.038813 1.081046 31 1 3.716630 -2.837392 -2.814802 32 1 2.754901 -1.557799 -3.549092 33 1 4.681147 -1.237155 -1.208504 34 1 2.469683 -2.651304 -0.704204 35 1 1.224866 -2.627769 -1.956914 36 1 3.975303 -1.042459 3.310792 37 1 -0.197684 -0.102537 3.530581 38 1 4.863360 -0.506961 -2.796860 39 8 -4.070429 -0.067097 -2.247682 40 1 -4.027210 -0.704904 -2.963902 41 1 -2.638583 2.043260 -2.568327 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11334 NET REACTION COORDINATE UP TO THIS POINT = 27.03940 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. Point Number234 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:32:37 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.613310 -0.373543 -1.029349 2 6 0 1.774397 -0.448352 0.793945 3 6 0 2.975599 -0.746954 1.440622 4 6 0 0.639070 -0.209995 1.565780 5 6 0 3.038571 -0.811601 2.823185 6 6 0 0.698752 -0.284418 2.952619 7 6 0 1.896231 -0.583415 3.582395 8 8 0 -1.457230 -0.214786 -2.392292 9 14 0 -2.687263 0.733659 -1.886301 10 1 0 -0.570342 -0.097664 -2.010339 11 6 0 2.091694 -2.097348 -1.563140 12 6 0 3.240572 0.342149 -1.601474 13 6 0 -2.661982 1.039784 -0.051819 14 6 0 -3.126266 0.078259 0.850729 15 6 0 -2.123828 2.222276 0.459356 16 6 0 -3.051822 0.291417 2.219778 17 6 0 -2.043257 2.440568 1.828895 18 6 0 -2.509743 1.474287 2.709082 19 1 0 -3.555982 -0.844049 0.476244 20 1 0 -1.764135 2.988007 -0.220445 21 1 0 -3.418480 -0.461216 2.906658 22 1 0 -1.621856 3.362596 2.208891 23 1 0 -2.454340 1.643662 3.777475 24 1 0 3.023510 1.003638 -2.441475 25 1 0 3.691381 0.952155 -0.818646 26 6 0 3.191347 -1.900922 -2.607956 27 6 0 4.124922 -0.824283 -2.058197 28 1 0 1.944115 -0.637251 4.662648 29 1 0 3.871991 -0.932460 0.860080 30 1 0 -0.301591 0.038017 1.085088 31 1 0 3.716831 -2.834346 -2.815445 32 1 0 2.751417 -1.556730 -3.548220 33 1 0 4.680031 -1.232460 -1.210157 34 1 0 2.472616 -2.651240 -0.702928 35 1 0 1.225875 -2.630433 -1.954027 36 1 0 3.977533 -1.041602 3.310825 37 1 0 -0.195276 -0.101610 3.534674 38 1 0 4.858682 -0.501574 -2.798546 39 8 0 -4.071191 -0.066788 -2.248544 40 1 0 -4.027610 -0.705913 -2.963558 41 1 0 -2.640349 2.044150 -2.569266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831924 0.000000 3 C 2.845352 1.396511 0.000000 4 C 2.776794 1.393381 2.400700 0.000000 5 C 4.131015 2.418244 1.385505 2.774996 0.000000 6 C 4.086617 2.417387 2.772022 1.390117 2.401963 7 C 4.625179 2.794377 2.403949 2.405542 1.390471 8 O 3.363187 4.544234 5.884251 4.478932 6.911556 9 Si 4.522741 5.337347 6.732655 4.885881 7.573127 10 H 2.409727 3.672164 4.990432 3.776761 6.074283 11 C 1.866893 2.894083 3.409904 3.932220 4.667930 12 C 1.867491 2.917635 3.242022 4.135719 4.577068 13 C 4.607731 4.755136 6.099356 3.882721 6.647524 14 C 5.118829 4.929203 6.185606 3.843455 6.533579 15 C 4.787559 4.737126 5.981921 3.843661 6.437582 16 C 5.723850 5.086516 6.165639 3.781773 6.218813 17 C 5.427639 4.898108 5.958186 3.780158 6.114752 18 C 5.864291 5.071305 6.052428 3.749529 6.001840 19 H 5.404606 5.354479 6.603106 4.380362 6.999808 20 H 4.833372 5.035748 6.258927 4.381006 6.838618 21 H 6.388955 5.606219 6.566213 4.280745 6.467089 22 H 5.908573 5.297163 6.214116 4.276540 6.286562 23 H 6.612145 5.582132 6.376533 4.230465 6.091885 24 H 2.424745 3.759853 4.258820 4.818355 5.568839 25 H 2.473913 2.869965 2.916095 4.043845 4.098772 26 C 2.704642 3.961141 4.215350 5.176236 5.541412 27 C 2.751343 3.714971 3.683566 5.065740 5.000821 28 H 5.707697 3.877029 3.384885 3.387666 2.147523 29 H 2.997327 2.153750 1.083956 3.386997 2.136113 30 H 2.882199 2.151985 3.388592 1.085089 3.859988 31 H 3.697363 4.742754 4.797993 5.962798 6.028738 32 H 3.006647 4.586661 5.059105 5.694620 6.421252 33 H 3.189860 3.615793 3.188641 5.008056 4.374855 34 H 2.456188 2.753335 2.911031 3.803761 4.017219 35 H 2.469552 3.551578 4.258248 4.311833 5.423631 36 H 4.987280 3.397123 2.142042 3.857730 1.082747 37 H 4.916833 3.392851 3.854345 2.141127 3.386454 38 H 3.698498 4.735150 4.645079 6.077622 5.917160 39 O 5.821863 6.601001 7.983096 6.062684 8.765038 40 H 5.972572 6.917257 8.273054 6.522173 9.133919 41 H 5.129347 6.083891 7.443678 5.738847 8.335705 6 7 8 9 10 6 C 0.000000 7 C 1.385631 0.000000 8 O 5.763782 6.861376 0.000000 9 Si 5.993056 7.256014 1.633572 0.000000 10 H 5.126054 6.131771 0.972716 2.277682 0.000000 11 C 5.061530 5.367191 4.101998 5.563943 3.359339 12 C 5.252923 5.434742 4.796343 5.947573 3.857936 13 C 4.698371 6.051413 2.916024 1.860021 3.082945 14 C 4.379525 5.755457 3.659064 2.848440 3.840496 15 C 4.524029 5.812586 3.809925 2.834704 3.727577 16 C 3.864640 5.206273 4.906135 4.145886 4.919656 17 C 4.025782 5.266764 5.021231 4.138957 4.832372 18 C 3.666987 4.940589 5.475835 4.658067 5.339029 19 H 4.954632 6.280345 3.609603 2.970766 3.956542 20 H 5.181015 6.372984 3.881881 2.951156 3.761679 21 H 4.121282 5.358890 5.655626 4.993482 5.693937 22 H 4.386236 5.462093 5.830580 4.981667 5.557066 23 H 3.786802 4.891360 6.520283 5.741142 6.330913 24 H 6.013305 6.330601 4.643705 5.744043 3.783453 25 H 4.970652 4.994968 5.508748 6.471068 4.548025 26 C 6.304452 6.460155 4.949629 6.482273 4.214166 27 C 6.094127 6.069709 5.625258 6.990179 4.751397 28 H 2.144672 1.082653 7.843456 8.137431 7.151391 29 H 3.855921 3.381784 6.284391 7.303586 5.354485 30 H 2.142970 3.384249 3.673089 3.873565 3.110033 31 H 6.991531 7.022367 5.814814 7.389614 5.149513 32 H 6.934920 7.247369 4.566145 6.130831 3.940563 33 H 5.837643 5.580265 6.332383 7.655052 5.430882 34 H 4.702283 4.792923 4.922798 6.283491 4.182065 35 H 5.464140 5.940676 3.636822 5.160848 3.105557 36 H 3.384086 2.148372 7.921225 8.636039 7.063212 37 H 1.082355 2.146815 6.060880 6.024504 5.557685 38 H 7.101273 7.035569 6.335458 7.700602 5.500793 39 O 7.060582 8.359239 2.622091 1.639266 3.509079 40 H 7.584017 8.829292 2.678508 2.242628 3.637485 41 H 6.860251 8.082549 2.556146 1.478522 3.030626 11 12 13 14 15 11 C 0.000000 12 C 2.696764 0.000000 13 C 5.892633 6.142334 0.000000 14 C 6.147124 6.827853 1.398100 0.000000 15 C 6.365553 6.046378 1.396136 2.398930 0.000000 16 C 6.817068 7.361981 2.423259 1.387542 2.772811 17 C 7.014015 6.640003 2.425304 2.776729 1.389165 18 C 7.223688 7.275215 2.799025 2.404677 2.402017 19 H 6.134010 7.205354 2.151026 1.084226 3.384331 20 H 6.521586 5.827083 2.151775 3.386657 1.085288 21 H 7.281348 8.081561 3.402628 2.145522 3.855716 22 H 7.604582 6.876423 3.404134 3.859369 2.147832 23 H 7.948821 7.940973 3.882174 3.386416 3.384368 24 H 3.354976 1.091001 6.167381 7.036667 6.032826 25 H 3.523172 1.090025 6.400072 7.073247 6.087952 26 C 1.529530 2.459024 7.031576 7.469398 7.393258 27 C 2.449448 1.533374 7.318632 7.864870 7.393679 28 H 6.396413 6.471418 6.801086 6.383686 6.510969 29 H 3.224658 2.842986 6.885791 7.070873 6.786958 30 H 4.159412 4.456123 2.804914 2.834667 2.912573 31 H 2.180024 3.433755 7.958378 8.291688 8.390891 32 H 2.160565 2.763120 6.947776 7.521376 7.355920 33 H 2.751749 2.169002 7.772387 8.179457 7.811209 34 H 1.091724 3.218310 6.357020 6.419618 6.799218 35 H 1.089318 3.608260 5.674885 5.843356 6.371320 36 H 5.331653 5.156410 7.728046 7.600666 7.484008 37 H 5.933036 6.195321 4.500039 3.978268 4.310145 38 H 3.424755 2.182460 8.153569 8.798456 8.172438 39 O 6.524883 7.351721 2.834779 3.243365 4.045338 40 H 6.429863 7.468612 3.659320 3.997016 4.890298 41 H 6.368400 6.198279 2.710491 3.974571 3.077511 16 17 18 19 20 16 C 0.000000 17 C 2.406002 0.000000 18 C 1.390126 1.387818 0.000000 19 H 2.140881 3.860921 3.384503 0.000000 20 H 3.858034 2.139484 3.380740 4.287276 0.000000 21 H 1.082912 3.387206 2.147326 2.464220 4.940928 22 H 3.387782 1.082641 2.145751 4.943559 2.462161 23 H 2.147550 2.144998 1.083154 4.277902 4.273992 24 H 7.690526 6.780336 7.574076 7.430797 5.638461 25 H 7.425589 6.489293 7.153420 7.578084 5.853648 26 C 8.190881 8.120053 8.495019 7.493712 7.359256 27 C 8.429206 7.988440 8.486999 8.088268 7.252027 28 H 5.638210 5.779469 5.302062 6.915187 7.123076 29 H 7.161413 6.877942 7.066666 7.438409 6.950073 30 H 2.985884 3.059233 3.094538 3.426338 3.542019 31 H 8.996585 9.086982 9.373097 8.227412 8.406832 32 H 8.388267 8.238972 8.718984 7.515817 7.219344 33 H 8.594662 8.241940 8.624370 8.415861 7.766541 34 H 6.908028 7.261525 7.313390 6.403154 7.069933 35 H 6.652559 7.121290 7.249010 5.653631 6.596388 36 H 7.237343 7.111366 6.984020 8.051566 7.853303 37 H 3.169112 3.575946 2.919214 4.604297 5.109596 38 H 9.401515 8.815111 9.409127 9.035934 7.917417 39 O 4.597100 5.198544 5.421355 2.879938 4.332143 40 H 5.367849 6.066762 6.263867 3.474731 5.127673 41 H 5.116281 4.456174 5.310627 4.295952 2.678727 21 22 23 24 25 21 H 0.000000 22 H 4.282088 0.000000 23 H 2.473539 2.471482 0.000000 24 H 8.499856 6.983553 8.312149 0.000000 25 H 8.150192 6.573180 7.705349 1.755641 0.000000 26 C 8.727745 8.606600 9.231013 2.914164 3.404660 27 C 9.037949 8.292374 9.134141 2.168250 2.209112 28 H 5.645521 5.893713 5.033140 7.370629 5.968562 29 H 7.586931 7.102757 7.427656 3.920288 2.530319 30 H 3.644496 3.749515 3.802812 4.942202 4.517043 31 H 9.449173 9.599356 10.079807 3.917993 4.280823 32 H 8.996289 8.744691 9.539823 2.802571 3.824736 33 H 9.117503 8.515763 9.167759 3.043081 2.429661 34 H 7.247781 7.836429 7.924335 4.084624 3.805684 35 H 7.064120 7.832998 8.041268 4.083573 4.494746 36 H 7.429751 7.208632 6.985513 6.179168 4.594506 37 H 3.303447 3.974111 2.865013 6.877246 5.930255 38 H 10.052979 9.055585 10.066101 2.400213 2.719545 39 O 5.211307 6.134219 6.469370 7.177591 7.958666 40 H 5.906806 7.006757 7.310076 7.274161 8.181238 41 H 6.071910 5.060279 6.362084 5.760060 6.659424 26 27 28 29 30 26 C 0.000000 27 C 1.527399 0.000000 28 H 7.484259 7.068285 0.000000 29 H 3.664487 2.931214 4.273568 0.000000 30 H 5.440466 5.497074 4.277629 4.290832 0.000000 31 H 1.091085 2.186393 7.993224 4.141344 6.293834 32 H 1.093665 2.154800 8.301538 4.591133 5.773354 33 H 2.148689 1.092670 6.506101 2.242500 5.630170 34 H 2.169950 2.811519 5.755421 2.712093 4.257385 35 H 2.196108 3.417236 6.947592 4.219507 4.323193 36 H 6.032287 5.375440 2.475018 2.455444 4.942709 37 H 7.241454 7.103984 2.477141 4.938262 2.455865 38 H 2.185064 1.091174 8.011400 3.813760 6.480910 39 O 7.499179 8.233244 9.180082 8.573626 5.033286 40 H 7.325834 8.203504 9.686342 8.779250 5.552314 41 H 7.040864 7.366003 8.972614 7.939219 4.780028 31 32 33 34 35 31 H 0.000000 32 H 1.761047 0.000000 33 H 2.463888 3.048154 0.000000 34 H 2.458521 3.061268 2.672620 0.000000 35 H 2.643574 2.453888 3.799851 1.766365 0.000000 36 H 6.388512 6.986789 4.579215 4.578856 6.149364 37 H 7.943327 7.808186 6.896439 5.619211 6.208097 38 H 2.597294 2.473041 1.757581 3.834839 4.294478 39 O 8.284567 7.103313 8.889372 7.203452 5.892192 40 H 8.032966 6.857180 8.898016 7.151761 5.685247 41 H 8.017111 6.557120 8.134576 7.188345 6.097371 36 37 38 39 40 36 H 0.000000 37 H 4.283226 0.000000 38 H 6.196166 8.112469 0.000000 39 O 9.830503 6.962007 8.957353 0.000000 40 H 10.176585 7.568288 8.890173 0.960013 0.000000 41 H 9.375164 6.916701 7.922673 2.570258 3.105286 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3463751 0.2068676 0.1436969 Leave Link 202 at Sat Mar 3 16:32:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1782.8871383375 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027880517 Hartrees. Nuclear repulsion after empirical dispersion term = 1782.8843502858 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.24% GePol: Cavity surface area = 393.521 Ang**2 GePol: Cavity volume = 495.698 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146670211 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1782.8696832648 Hartrees. Leave Link 301 at Sat Mar 3 16:32:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41136 LenP2D= 88728. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 16:32:40 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:32:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000050 0.000019 Rot= 1.000000 -0.000005 -0.000015 -0.000048 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18672203408 Leave Link 401 at Sat Mar 3 16:32:48 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 313. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2015 1772. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-14 for 1552 1485. E= -1403.72566666385 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72566666385 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.07D-03 OVMax= 9.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1403.72568784276 Delta-E= -0.000021178914 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72568784276 IErMin= 2 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.106D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=1.96D-04 DE=-2.12D-05 OVMax= 3.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.10D+00 E= -1403.72568855179 Delta-E= -0.000000709032 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72568855179 IErMin= 2 ErrMin= 3.72D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 7.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-01 0.559D+00 0.508D+00 Coeff: -0.668D-01 0.559D+00 0.508D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=9.91D-05 DE=-7.09D-07 OVMax= 1.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.69D-07 CP: 1.00D+00 1.11D+00 6.74D-01 E= -1403.72568906946 Delta-E= -0.000000517667 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72568906946 IErMin= 4 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02-0.531D-01 0.767D-01 0.979D+00 Coeff: -0.248D-02-0.531D-01 0.767D-01 0.979D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=1.94D-05 DE=-5.18D-07 OVMax= 4.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.12D+00 7.66D-01 1.09D+00 E= -1403.72568908764 Delta-E= -0.000000018187 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72568908764 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.547D-01 0.747D-02 0.445D+00 0.600D+00 Coeff: 0.244D-02-0.547D-01 0.747D-02 0.445D+00 0.600D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=4.14D-06 DE=-1.82D-08 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.29D-08 CP: 1.00D+00 1.12D+00 7.78D-01 1.13D+00 8.35D-01 E= -1403.72568909065 Delta-E= -0.000000003009 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72568909065 IErMin= 6 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.173D-01-0.568D-02 0.740D-01 0.266D+00 0.682D+00 Coeff: 0.136D-02-0.173D-01-0.568D-02 0.740D-01 0.266D+00 0.682D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=2.21D-06 DE=-3.01D-09 OVMax= 5.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.12D+00 7.82D-01 1.15D+00 9.15D-01 CP: 9.11D-01 E= -1403.72568909098 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72568909098 IErMin= 7 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03 0.259D-03-0.240D-02-0.225D-01 0.197D-01 0.221D+00 Coeff-Com: 0.783D+00 Coeff: 0.163D-03 0.259D-03-0.240D-02-0.225D-01 0.197D-01 0.221D+00 Coeff: 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=6.67D-07 DE=-3.32D-10 OVMax= 2.69D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.93D-09 CP: 1.00D+00 1.12D+00 7.83D-01 1.15D+00 9.36D-01 CP: 9.97D-01 8.85D-01 E= -1403.72568909108 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72568909108 IErMin= 8 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-04 0.232D-02-0.589D-03-0.217D-01-0.247D-01 0.271D-01 Coeff-Com: 0.395D+00 0.622D+00 Coeff: -0.870D-04 0.232D-02-0.589D-03-0.217D-01-0.247D-01 0.271D-01 Coeff: 0.395D+00 0.622D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=3.19D-07 DE=-9.14D-11 OVMax= 5.34D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72568909 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 KE= 1.398791751190D+03 PE=-6.866650222556D+03 EE= 2.281263099011D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 16:46:19 2018, MaxMem= 3087007744 cpu: 9659.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:46:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.64504026D+02 Leave Link 801 at Sat Mar 3 16:46:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:46:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:46:20 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:46:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:46:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41136 LenP2D= 88728. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 380 Leave Link 701 at Sat Mar 3 16:46:40 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:46:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:50:33 2018, MaxMem= 3087007744 cpu: 2793.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55437718D+00-3.78444285D-01 5.13456608D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000231832 -0.000142167 0.000180670 2 6 -0.000026937 -0.000026120 0.000066142 3 6 0.000004597 -0.000013467 0.000024592 4 6 0.000006650 -0.000012514 0.000105860 5 6 0.000052581 0.000018638 0.000020277 6 6 0.000061317 0.000018774 0.000093605 7 6 0.000081320 0.000032990 0.000058078 8 8 0.000358959 0.000132059 0.000071293 9 14 -0.000012642 0.000024613 -0.000179488 10 1 -0.000397238 -0.000050801 -0.000182243 11 6 0.000025599 -0.000023340 0.000063040 12 6 -0.000158590 0.000058472 0.000025900 13 6 0.000055880 -0.000034990 -0.000064044 14 6 0.000037894 -0.000020908 -0.000053685 15 6 0.000092910 -0.000038617 -0.000041952 16 6 0.000059523 -0.000037847 -0.000056234 17 6 0.000113934 -0.000056126 -0.000042947 18 6 0.000098378 -0.000056770 -0.000046146 19 1 -0.000000346 -0.000001607 0.000000506 20 1 0.000002321 -0.000002977 -0.000001322 21 1 0.000000718 -0.000002566 0.000000327 22 1 0.000001892 -0.000003593 -0.000003024 23 1 0.000004555 -0.000002913 -0.000004116 24 1 -0.000013459 0.000009682 -0.000005360 25 1 -0.000012587 -0.000000293 -0.000001492 26 6 -0.000047366 0.000059624 0.000013677 27 6 -0.000101215 0.000132129 -0.000035443 28 1 0.000007041 0.000003941 0.000003690 29 1 -0.000004904 0.000000463 0.000004969 30 1 -0.000002032 -0.000001046 0.000008815 31 1 0.000001284 0.000001750 0.000001573 32 1 -0.000012591 0.000006690 -0.000011669 33 1 -0.000000770 -0.000000060 0.000008867 34 1 -0.000001229 -0.000003337 0.000004823 35 1 -0.000003519 -0.000002949 0.000001660 36 1 0.000003634 0.000002223 -0.000000246 37 1 0.000000689 0.000002547 0.000008397 38 1 0.000006682 0.000010877 -0.000012453 39 8 -0.000035171 0.000009032 -0.000045869 40 1 -0.000000509 0.000007603 0.000012423 41 1 -0.000015420 0.000002903 0.000008550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397238 RMS 0.000073873 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:50:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 300 Point Number: 234 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.613310 -0.373543 -1.029349 2 6 1.774397 -0.448352 0.793945 3 6 2.975599 -0.746954 1.440622 4 6 0.639070 -0.209995 1.565780 5 6 3.038571 -0.811601 2.823185 6 6 0.698752 -0.284418 2.952619 7 6 1.896231 -0.583415 3.582395 8 8 -1.457230 -0.214786 -2.392292 9 14 -2.687263 0.733659 -1.886301 10 1 -0.570342 -0.097664 -2.010339 11 6 2.091694 -2.097348 -1.563140 12 6 3.240572 0.342149 -1.601474 13 6 -2.661982 1.039784 -0.051819 14 6 -3.126266 0.078259 0.850729 15 6 -2.123828 2.222276 0.459356 16 6 -3.051822 0.291417 2.219778 17 6 -2.043257 2.440568 1.828895 18 6 -2.509743 1.474287 2.709082 19 1 -3.555982 -0.844049 0.476244 20 1 -1.764135 2.988007 -0.220445 21 1 -3.418480 -0.461216 2.906658 22 1 -1.621856 3.362596 2.208891 23 1 -2.454340 1.643662 3.777475 24 1 3.023510 1.003638 -2.441475 25 1 3.691381 0.952155 -0.818646 26 6 3.191347 -1.900922 -2.607956 27 6 4.124922 -0.824283 -2.058197 28 1 1.944115 -0.637251 4.662648 29 1 3.871991 -0.932460 0.860080 30 1 -0.301591 0.038017 1.085088 31 1 3.716831 -2.834346 -2.815445 32 1 2.751417 -1.556730 -3.548220 33 1 4.680031 -1.232460 -1.210157 34 1 2.472616 -2.651240 -0.702928 35 1 1.225875 -2.630433 -1.954027 36 1 3.977533 -1.041602 3.310825 37 1 -0.195276 -0.101610 3.534674 38 1 4.858682 -0.501574 -2.798546 39 8 -4.071191 -0.066788 -2.248544 40 1 -4.027610 -0.705913 -2.963558 41 1 -2.640349 2.044150 -2.569266 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11504 NET REACTION COORDINATE UP TO THIS POINT = 27.15444 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. Point Number235 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:50:34 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.610264 -0.375347 -1.026996 2 6 0 1.773504 -0.449339 0.796148 3 6 0 2.975576 -0.747415 1.441480 4 6 0 0.639173 -0.210485 1.569282 5 6 0 3.040354 -0.811052 2.824007 6 6 0 0.700685 -0.283828 2.956101 7 6 0 1.898986 -0.582328 3.584542 8 8 0 -1.457748 -0.213470 -2.395281 9 14 0 -2.687791 0.734217 -1.888333 10 1 0 -0.572085 -0.098681 -2.011669 11 6 0 2.092084 -2.098024 -1.561241 12 6 0 3.235271 0.344140 -1.600795 13 6 0 -2.660376 1.039122 -0.053674 14 6 0 -3.124983 0.077610 0.848717 15 6 0 -2.120860 2.220914 0.457740 16 6 0 -3.049695 0.290157 2.217826 17 6 0 -2.039439 2.438590 1.827316 18 6 0 -2.506416 1.472383 2.707337 19 1 0 -3.555796 -0.844140 0.474107 20 1 0 -1.760964 2.986667 -0.221925 21 1 0 -3.416737 -0.462395 2.904599 22 1 0 -1.617205 3.360168 2.207484 23 1 0 -2.450551 1.641390 3.775767 24 1 0 3.015755 1.005673 -2.440152 25 1 0 3.685698 0.954635 -0.818144 26 6 0 3.189700 -1.898864 -2.607697 27 6 0 4.121610 -0.820140 -2.059159 28 1 0 1.948292 -0.635332 4.664789 29 1 0 3.871241 -0.933222 0.859916 30 1 0 -0.302114 0.037092 1.089600 31 1 0 3.717065 -2.831025 -2.816129 32 1 0 2.747467 -1.555557 -3.547249 33 1 0 4.678875 -1.227272 -1.211996 34 1 0 2.475478 -2.651071 -0.701586 35 1 0 1.226985 -2.633132 -1.950970 36 1 0 3.979957 -1.040645 3.310612 37 1 0 -0.192588 -0.100620 3.539225 38 1 0 4.853589 -0.495614 -2.800532 39 8 0 -4.071902 -0.066290 -2.249803 40 1 0 -4.028078 -0.707035 -2.963349 41 1 0 -2.642470 2.045119 -2.570536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831932 0.000000 3 C 2.845327 1.396524 0.000000 4 C 2.776843 1.393375 2.400709 0.000000 5 C 4.131007 2.418255 1.385506 2.775011 0.000000 6 C 4.086657 2.417381 2.772024 1.390119 2.401972 7 C 4.625201 2.794382 2.403957 2.405550 1.390485 8 O 3.363198 4.547729 5.887291 4.484957 6.915995 9 Si 4.521759 5.339513 6.734732 4.890425 7.576652 10 H 2.410140 3.675403 4.993095 3.781912 6.077907 11 C 1.866864 2.894294 3.408965 3.933691 4.667539 12 C 1.867500 2.917482 3.242587 4.134818 4.577262 13 C 4.602874 4.753631 6.098455 3.883623 6.648498 14 C 5.113319 4.927029 6.184566 3.843317 6.534744 15 C 4.781871 4.734008 5.979329 3.842526 6.436627 16 C 5.717253 5.082447 6.163048 3.778756 6.218425 17 C 5.420855 4.893053 5.953979 3.776128 6.112108 18 C 5.857167 5.065903 6.048316 3.744589 5.999529 19 H 5.400115 5.353598 6.603331 4.381631 7.002308 20 H 4.828712 5.033396 6.256604 4.380738 6.837619 21 H 6.382457 5.602173 6.563812 4.277492 6.467000 22 H 5.901905 5.291608 6.209076 4.271780 6.282677 23 H 6.604845 5.576013 6.371667 4.224265 6.088544 24 H 2.424796 3.759506 4.259343 4.816922 5.568884 25 H 2.473843 2.869419 2.916702 4.042106 4.098705 26 C 2.704503 3.961426 4.215154 5.177158 5.541574 27 C 2.751374 3.715356 3.684177 5.066027 5.001450 28 H 5.707738 3.877051 3.384907 3.387691 2.147547 29 H 2.997279 2.153766 1.083954 3.387006 2.136106 30 H 2.882235 2.151958 3.388587 1.085085 3.860001 31 H 3.697291 4.743248 4.797757 5.964266 6.029043 32 H 3.006294 4.586657 5.058908 5.694999 6.421291 33 H 3.190044 3.616490 3.189424 5.008848 4.375764 34 H 2.456299 2.753834 2.909766 3.805958 4.016785 35 H 2.469458 3.551661 4.257020 4.313573 5.422978 36 H 4.987275 3.397147 2.142059 3.857750 1.082751 37 H 4.916922 3.392874 3.854367 2.141162 3.386468 38 H 3.698520 4.735522 4.645967 6.077654 5.918003 39 O 5.820462 6.602524 7.984764 6.066336 8.768262 40 H 5.970794 6.917990 8.273774 6.524917 9.136030 41 H 5.130976 6.087504 7.446943 5.744129 8.339862 6 7 8 9 10 6 C 0.000000 7 C 1.385629 0.000000 8 O 5.770707 6.867459 0.000000 9 Si 5.998893 7.261142 1.633436 0.000000 10 H 5.131565 6.136586 0.971973 2.277090 0.000000 11 C 5.062971 5.367840 4.104688 5.565588 3.361257 12 C 5.252025 5.434309 4.792344 5.942853 3.854980 13 C 4.701667 6.054213 2.915206 1.860025 3.080471 14 C 4.382629 5.758517 3.658951 2.848459 3.837991 15 C 4.525113 5.813279 3.808631 2.834738 3.725212 16 C 3.865211 5.207551 4.905985 4.145926 4.917151 17 C 4.024176 5.265451 5.020170 4.138997 4.829976 18 C 3.664922 4.939523 5.475264 4.658109 5.336562 19 H 4.959019 6.284743 3.610116 2.970819 3.954405 20 H 5.182249 6.373551 3.880244 2.951179 3.759786 21 H 4.121614 5.360375 5.655823 4.993540 5.691575 22 H 4.383121 5.459227 5.829387 4.981716 5.554922 23 H 3.782672 4.888759 6.519816 5.741192 6.328578 24 H 6.011814 6.329759 4.636869 5.736604 3.778333 25 H 4.968805 4.993820 5.505167 6.466471 4.545624 26 C 6.305504 6.460885 4.948176 6.480393 4.212711 27 C 6.094521 6.070253 5.622300 6.986641 4.749056 28 H 2.144690 1.082670 7.850073 8.143239 7.156493 29 H 3.855921 3.381790 6.285894 7.304391 5.355895 30 H 2.142993 3.384266 3.680036 3.878856 3.115957 31 H 6.993239 7.023577 5.814412 7.388770 5.148754 32 H 6.935429 7.247727 4.562024 6.126752 3.936994 33 H 5.838588 5.581264 6.331358 7.653276 5.430081 34 H 4.704509 4.794052 4.927551 6.287120 4.185529 35 H 5.465854 5.941319 3.641424 5.164149 3.108662 36 H 3.384092 2.148379 7.925280 8.639330 7.066474 37 H 1.082375 2.146807 6.068914 6.031698 5.563852 38 H 7.101429 7.036076 6.330624 7.695258 5.497072 39 O 7.065857 8.364053 2.622333 1.639279 3.508058 40 H 7.588161 8.832923 2.678229 2.242596 3.635887 41 H 6.866177 8.087848 2.556463 1.478485 3.032277 11 12 13 14 15 11 C 0.000000 12 C 2.696776 0.000000 13 C 5.890697 6.134757 0.000000 14 C 6.144841 6.820849 1.398097 0.000000 15 C 6.362263 6.037216 1.396157 2.398932 0.000000 16 C 6.813416 7.354289 2.423268 1.387552 2.772807 17 C 7.009469 6.630326 2.425324 2.776740 1.389154 18 C 7.219056 7.266354 2.799036 2.404680 2.402007 19 H 6.132977 7.199709 2.151047 1.084230 3.384355 20 H 6.518729 5.817783 2.151785 3.386655 1.085287 21 H 7.277783 8.074546 3.402648 2.145548 3.855718 22 H 7.599603 6.866290 3.404159 3.859382 2.147829 23 H 7.943702 7.932140 3.882187 3.386427 3.384353 24 H 3.355382 1.091024 6.157505 7.027562 6.021578 25 H 3.522858 1.090014 6.392512 7.066327 6.078442 26 C 1.529541 2.459064 7.026961 7.465151 7.387254 27 C 2.449467 1.533376 7.312603 7.859696 7.385879 28 H 6.397155 6.470952 6.804962 6.388177 6.512710 29 H 3.222447 2.844505 6.883808 7.068880 6.783479 30 H 4.161474 4.454840 2.805805 2.833418 2.911384 31 H 2.180045 3.433778 7.954932 8.288840 8.385801 32 H 2.160561 2.763239 6.941340 7.515147 7.348624 33 H 2.751667 2.168984 7.768067 8.176152 7.804768 34 H 1.091723 3.218252 6.357225 6.419837 6.797543 35 H 1.089323 3.608321 5.674219 5.841746 6.369592 36 H 5.330766 5.156946 7.729028 7.602078 7.483088 37 H 5.934990 6.194177 4.505320 3.983659 4.313154 38 H 3.424831 2.182546 8.146184 8.792225 8.163258 39 O 6.526621 7.347411 2.835018 3.243176 4.045820 40 H 6.430952 7.464434 3.658672 3.995385 4.890217 41 H 6.371837 6.195286 2.710524 3.974318 3.077895 16 17 18 19 20 16 C 0.000000 17 C 2.406009 0.000000 18 C 1.390120 1.387826 0.000000 19 H 2.140869 3.860936 3.384493 0.000000 20 H 3.858028 2.139468 3.380729 4.287302 0.000000 21 H 1.082918 3.387211 2.147315 2.464216 4.940927 22 H 3.387788 1.082643 2.145759 4.943575 2.462153 23 H 2.147554 2.144995 1.083156 4.277895 4.273972 24 H 7.681042 6.769011 7.563652 7.422937 5.626892 25 H 7.417828 6.479025 7.144184 7.572631 5.843866 26 C 8.185813 8.113368 8.488853 7.490772 7.353190 27 C 8.423359 7.980133 8.479733 8.084589 7.243748 28 H 5.641279 5.779467 5.302688 6.921011 7.124425 29 H 7.158207 6.873217 7.062182 7.437584 6.946773 30 H 2.980962 3.054458 3.088054 3.426637 3.542363 31 H 8.992859 9.081175 9.368015 8.226048 8.401443 32 H 8.381518 8.231259 8.711576 7.510562 7.212180 33 H 8.590522 8.234786 8.618452 8.414246 7.759450 34 H 6.906614 7.258406 7.310465 6.404960 7.068352 35 H 6.649396 7.118099 7.245230 5.653007 6.595421 36 H 7.237487 7.109034 6.982284 8.054312 7.852148 37 H 3.172044 3.576182 2.918933 4.610741 5.112474 38 H 9.394852 8.805700 9.401027 9.031195 7.907453 39 O 4.596919 5.198868 5.421393 2.879427 4.332813 40 H 5.366209 6.066310 6.262747 3.472456 5.128221 41 H 5.116066 4.456407 5.310601 4.295559 2.679466 21 22 23 24 25 21 H 0.000000 22 H 4.282087 0.000000 23 H 2.473532 2.471472 0.000000 24 H 8.491086 6.971978 8.301945 0.000000 25 H 8.143180 6.562149 7.696052 1.755659 0.000000 26 C 8.723180 8.599402 9.224665 2.914561 3.404552 27 C 9.032915 8.283309 9.126817 2.168332 2.209064 28 H 5.649045 5.891955 5.032260 7.369706 5.967339 29 H 7.583998 7.097336 7.422659 3.921941 2.532650 30 H 3.639311 3.744591 3.795398 4.940198 4.514867 31 H 9.446072 9.592809 10.074476 3.918348 4.280672 32 H 8.989926 8.736800 9.532389 2.803131 3.824835 33 H 9.114293 8.507530 9.161644 3.043088 2.429452 34 H 7.246591 7.832479 7.920712 4.084885 3.805172 35 H 7.060652 7.829547 8.036873 4.084104 4.494512 36 H 7.430364 7.205017 6.982916 6.179675 4.595036 37 H 3.305868 3.972420 2.861634 6.875340 5.928013 38 H 10.047284 9.045355 10.058079 2.400285 2.719752 39 O 5.210950 6.134620 6.469347 7.170790 7.954389 40 H 5.904778 7.006566 7.308856 7.267923 8.177127 41 H 6.071591 5.060632 6.362027 5.754386 6.656256 26 27 28 29 30 26 C 0.000000 27 C 1.527415 0.000000 28 H 7.485096 7.068871 0.000000 29 H 3.663510 2.931974 4.273585 0.000000 30 H 5.441571 5.497169 4.277669 4.290823 0.000000 31 H 1.091092 2.186394 7.994608 4.139895 6.295603 32 H 1.093704 2.154883 8.301992 4.590564 5.773808 33 H 2.148642 1.092697 6.507156 2.243113 5.630828 34 H 2.170066 2.811594 5.756658 2.708772 4.260233 35 H 2.196062 3.417236 6.948363 4.216973 4.325888 36 H 6.032199 5.376162 2.475023 2.455456 4.942726 37 H 7.242804 7.104359 2.477131 4.938282 2.455936 38 H 2.185137 1.091212 8.011947 3.815153 6.480600 39 O 7.497818 8.230327 9.185757 8.574115 5.037222 40 H 7.324156 8.200474 9.690750 8.778825 5.555442 41 H 7.040638 7.363694 8.978298 7.941470 4.786025 31 32 33 34 35 31 H 0.000000 32 H 1.761101 0.000000 33 H 2.463807 3.048199 0.000000 34 H 2.458701 3.061360 2.672579 0.000000 35 H 2.643512 2.453802 3.799746 1.766357 0.000000 36 H 6.388390 6.986732 4.580097 4.577626 6.148098 37 H 7.945503 7.808898 6.897434 5.622087 6.210559 38 H 2.597321 2.473220 1.757640 3.834968 4.294531 39 O 8.284473 7.099654 8.888252 7.207375 5.895437 40 H 8.032450 6.853389 8.896568 7.154795 5.687746 41 H 8.017529 6.555170 8.133651 7.193091 6.102670 36 37 38 39 40 36 H 0.000000 37 H 4.283229 0.000000 38 H 6.197288 8.112487 0.000000 39 O 9.833617 6.968723 8.952765 0.000000 40 H 10.178532 7.573783 8.885675 0.960012 0.000000 41 H 9.379039 6.923532 7.918277 2.569862 3.106214 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3461794 0.2070661 0.1437556 Leave Link 202 at Sat Mar 3 16:50:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.0384811429 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027886452 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.0356924977 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 393.550 Ang**2 GePol: Cavity volume = 495.714 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146677914 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.0210247063 Hartrees. Leave Link 301 at Sat Mar 3 16:50:35 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41143 LenP2D= 88740. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 16:50:37 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:50:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000002 0.000067 0.000003 Rot= 1.000000 -0.000008 -0.000016 -0.000053 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18672715914 Leave Link 401 at Sat Mar 3 16:50:45 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1805 374. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-14 for 1512 1483. E= -1403.72568873226 DIIS: error= 9.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72568873226 IErMin= 1 ErrMin= 9.10D-05 ErrMax= 9.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.05D-03 OVMax= 7.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1403.72570484501 Delta-E= -0.000016112754 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72570484501 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-01 0.109D+01 Coeff: -0.930D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.12D-04 DE=-1.61D-05 OVMax= 1.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.10D+00 E= -1403.72570554183 Delta-E= -0.000000696820 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72570554183 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.399D+00 0.649D+00 Coeff: -0.474D-01 0.399D+00 0.649D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=4.24D-05 DE=-6.97D-07 OVMax= 9.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.10D+00 9.79D-01 E= -1403.72570562882 Delta-E= -0.000000086990 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72570562882 IErMin= 4 ErrMin= 8.38D-06 ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.901D-01 0.282D+00 0.806D+00 Coeff: 0.166D-02-0.901D-01 0.282D+00 0.806D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=1.60D-05 DE=-8.70D-08 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.11D+00 1.12D+00 8.77D-01 E= -1403.72570564939 Delta-E= -0.000000020568 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72570564939 IErMin= 5 ErrMin= 6.81D-07 ErrMax= 6.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.458D-01 0.720D-01 0.266D+00 0.706D+00 Coeff: 0.230D-02-0.458D-01 0.720D-01 0.266D+00 0.706D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=3.25D-06 DE=-2.06D-08 OVMax= 5.57D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 9.21D-01 9.75D-01 E= -1403.72570564998 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72570564998 IErMin= 6 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 6.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-03-0.770D-02-0.468D-02 0.860D-02 0.290D+00 0.713D+00 Coeff: 0.752D-03-0.770D-02-0.468D-02 0.860D-02 0.290D+00 0.713D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.48D-06 DE=-5.86D-10 OVMax= 4.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.11D+00 1.15D+00 9.30D-01 1.05D+00 CP: 9.74D-01 E= -1403.72570565014 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72570565014 IErMin= 7 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-04 0.396D-02-0.111D-01-0.342D-01-0.103D-01 0.224D+00 Coeff-Com: 0.828D+00 Coeff: -0.871D-04 0.396D-02-0.111D-01-0.342D-01-0.103D-01 0.224D+00 Coeff: 0.828D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=6.64D-07 DE=-1.68D-10 OVMax= 1.43D-06 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72570565 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.398793053043D+03 PE=-6.866953413741D+03 EE= 2.281413630342D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 17:02:37 2018, MaxMem= 3087007744 cpu: 8475.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:02:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.64780291D+02 Leave Link 801 at Sat Mar 3 17:02:37 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:02:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:02:38 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:02:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:02:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41143 LenP2D= 88740. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Sat Mar 3 17:02:58 2018, MaxMem= 3087007744 cpu: 241.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:02:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:06:52 2018, MaxMem= 3087007744 cpu: 2795.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55386418D+00-3.79274924D-01 5.14495958D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000227244 -0.000134335 0.000179909 2 6 -0.000024572 -0.000027261 0.000066913 3 6 -0.000002153 -0.000009320 0.000029495 4 6 0.000003786 -0.000015170 0.000100697 5 6 0.000050817 0.000020016 0.000020825 6 6 0.000053449 0.000018744 0.000100852 7 6 0.000084479 0.000033598 0.000063461 8 8 -0.000223429 0.000026809 -0.000283649 9 14 -0.000054507 0.000039287 -0.000094276 10 1 0.000210494 0.000020779 0.000105307 11 6 0.000012000 -0.000013391 0.000051030 12 6 -0.000150194 0.000062301 0.000011426 13 6 0.000037442 -0.000010501 -0.000042731 14 6 0.000031402 -0.000018232 -0.000054477 15 6 0.000074180 -0.000040128 -0.000045868 16 6 0.000060561 -0.000034336 -0.000046739 17 6 0.000104957 -0.000053811 -0.000039073 18 6 0.000093512 -0.000053645 -0.000042861 19 1 0.000002263 0.000003071 -0.000003685 20 1 0.000005623 -0.000002063 -0.000002267 21 1 0.000003907 -0.000001628 -0.000004388 22 1 0.000008485 -0.000007733 -0.000002663 23 1 0.000006126 -0.000004846 -0.000004667 24 1 -0.000008160 -0.000002802 0.000007691 25 1 -0.000005516 0.000005157 0.000001363 26 6 -0.000048554 0.000060333 0.000001139 27 6 -0.000091587 0.000120214 -0.000032515 28 1 0.000006073 0.000002913 -0.000008483 29 1 -0.000003442 -0.000001009 -0.000000543 30 1 0.000004328 -0.000002847 0.000006808 31 1 -0.000001136 0.000006530 -0.000002473 32 1 0.000001185 -0.000000501 0.000009697 33 1 -0.000001300 0.000009448 -0.000005983 34 1 0.000008913 -0.000000743 0.000005591 35 1 0.000000658 -0.000005582 0.000004804 36 1 0.000000511 0.000001908 -0.000002696 37 1 0.000011403 -0.000000471 0.000000211 38 1 -0.000013544 0.000005677 0.000002910 39 8 -0.000023028 -0.000000518 -0.000055446 40 1 -0.000002180 0.000007101 0.000011444 41 1 0.000003990 -0.000003012 -0.000006086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283649 RMS 0.000061564 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:06:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 300 Point Number: 235 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.610264 -0.375347 -1.026996 2 6 1.773504 -0.449339 0.796148 3 6 2.975576 -0.747415 1.441480 4 6 0.639173 -0.210485 1.569282 5 6 3.040354 -0.811052 2.824007 6 6 0.700685 -0.283828 2.956101 7 6 1.898986 -0.582328 3.584542 8 8 -1.457748 -0.213470 -2.395281 9 14 -2.687791 0.734217 -1.888333 10 1 -0.572085 -0.098681 -2.011669 11 6 2.092084 -2.098024 -1.561241 12 6 3.235271 0.344140 -1.600795 13 6 -2.660376 1.039122 -0.053674 14 6 -3.124983 0.077610 0.848717 15 6 -2.120860 2.220914 0.457740 16 6 -3.049695 0.290157 2.217826 17 6 -2.039439 2.438590 1.827316 18 6 -2.506416 1.472383 2.707337 19 1 -3.555796 -0.844140 0.474107 20 1 -1.760964 2.986667 -0.221925 21 1 -3.416737 -0.462395 2.904599 22 1 -1.617205 3.360168 2.207484 23 1 -2.450551 1.641390 3.775767 24 1 3.015755 1.005673 -2.440152 25 1 3.685698 0.954635 -0.818144 26 6 3.189700 -1.898864 -2.607697 27 6 4.121610 -0.820140 -2.059159 28 1 1.948292 -0.635332 4.664789 29 1 3.871241 -0.933222 0.859916 30 1 -0.302114 0.037092 1.089600 31 1 3.717065 -2.831025 -2.816129 32 1 2.747467 -1.555557 -3.547249 33 1 4.678875 -1.227272 -1.211996 34 1 2.475478 -2.651071 -0.701586 35 1 1.226985 -2.633132 -1.950970 36 1 3.979957 -1.040645 3.310612 37 1 -0.192588 -0.100620 3.539225 38 1 4.853589 -0.495614 -2.800532 39 8 -4.071902 -0.066290 -2.249803 40 1 -4.028078 -0.707035 -2.963349 41 1 -2.642470 2.045119 -2.570536 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11585 NET REACTION COORDINATE UP TO THIS POINT = 27.27029 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. Point Number236 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:06:52 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.607268 -0.377172 -1.024590 2 6 0 1.772696 -0.450310 0.798365 3 6 0 2.975638 -0.747761 1.442361 4 6 0 0.639333 -0.211012 1.572744 5 6 0 3.042195 -0.810373 2.824841 6 6 0 0.702641 -0.283253 2.959537 7 6 0 1.901771 -0.581175 3.586660 8 8 0 -1.458219 -0.211510 -2.399914 9 14 0 -2.688375 0.734696 -1.890220 10 1 0 -0.573497 -0.100385 -2.011765 11 6 0 2.092431 -2.098688 -1.559379 12 6 0 3.230100 0.346011 -1.600109 13 6 0 -2.658845 1.038404 -0.055339 14 6 0 -3.123761 0.076939 0.846926 15 6 0 -2.118111 2.219580 0.456254 16 6 0 -3.047609 0.288910 2.216096 17 6 0 -2.035804 2.436665 1.825867 18 6 0 -2.503169 1.470523 2.705772 19 1 0 -3.555569 -0.844277 0.472166 20 1 0 -1.757997 2.985335 -0.223295 21 1 0 -3.414940 -0.463596 2.902759 22 1 0 -1.612632 3.357761 2.206188 23 1 0 -2.446758 1.639161 3.774234 24 1 0 3.008285 1.007435 -2.438919 25 1 0 3.680238 0.957061 -0.817718 26 6 0 3.188089 -1.896908 -2.607389 27 6 0 4.118348 -0.816222 -2.059957 28 1 0 1.952422 -0.633446 4.666862 29 1 0 3.870568 -0.933861 0.859748 30 1 0 -0.302533 0.036075 1.093981 31 1 0 3.717221 -2.827851 -2.816771 32 1 0 2.743802 -1.554403 -3.546234 33 1 0 4.677713 -1.222307 -1.213667 34 1 0 2.478377 -2.650848 -0.700265 35 1 0 1.228058 -2.635849 -1.947927 36 1 0 3.982412 -1.039574 3.310423 37 1 0 -0.189913 -0.099760 3.543647 38 1 0 4.848595 -0.489976 -2.802266 39 8 0 -4.072608 -0.066081 -2.250805 40 1 0 -4.028520 -0.708095 -2.963168 41 1 0 -2.644752 2.046057 -2.571603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831906 0.000000 3 C 2.845280 1.396523 0.000000 4 C 2.776806 1.393355 2.400712 0.000000 5 C 4.130956 2.418239 1.385497 2.775018 0.000000 6 C 4.086617 2.417352 2.772022 1.390115 2.401981 7 C 4.625146 2.794347 2.403947 2.405541 1.390491 8 O 3.363952 4.552453 5.891496 4.492410 6.921736 9 Si 4.520853 5.341711 6.736825 4.894908 7.580136 10 H 2.409743 3.677485 4.994640 3.785750 6.080301 11 C 1.866816 2.894535 3.408152 3.935100 4.667247 12 C 1.867565 2.917333 3.243102 4.133926 4.577414 13 C 4.598154 4.752224 6.097613 3.884543 6.649456 14 C 5.107976 4.925001 6.183634 3.843254 6.535937 15 C 4.776449 4.731145 5.976939 3.841592 6.435805 16 C 5.710831 5.078558 6.160589 3.775892 6.218095 17 C 5.414311 4.888257 5.949975 3.772350 6.109606 18 C 5.850237 5.060714 6.044363 3.739871 5.997310 19 H 5.395679 5.352758 6.603579 4.382864 7.004764 20 H 4.824265 5.031226 6.254415 4.380592 6.836693 21 H 6.376058 5.598233 6.561478 4.274326 6.466909 22 H 5.895372 5.286191 6.204109 4.267170 6.278813 23 H 6.597684 5.570052 6.366899 4.218252 6.085241 24 H 2.424935 3.759216 4.259825 4.815598 5.568909 25 H 2.473899 2.868995 2.917333 4.040521 4.098678 26 C 2.704413 3.961710 4.214991 5.178023 5.541748 27 C 2.751413 3.715640 3.684658 5.066196 5.001939 28 H 5.707664 3.876997 3.384885 3.387656 2.147544 29 H 2.997192 2.153754 1.083961 3.386998 2.136128 30 H 2.882092 2.151868 3.388536 1.085071 3.859995 31 H 3.697248 4.743741 4.797595 5.965659 6.029400 32 H 3.006039 4.586677 5.058705 5.695387 6.421310 33 H 3.190241 3.617094 3.190099 5.009523 4.376546 34 H 2.456344 2.754314 2.908583 3.808078 4.016418 35 H 2.469407 3.551806 4.255932 4.315270 5.422432 36 H 4.987226 3.397134 2.142057 3.857748 1.082743 37 H 4.916870 3.392830 3.854351 2.141141 3.386469 38 H 3.698521 4.735744 4.646641 6.077534 5.918621 39 O 5.819052 6.603987 7.986358 6.069837 8.771349 40 H 5.969062 6.918793 8.274569 6.527668 9.138190 41 H 5.132734 6.091172 7.450242 5.749364 8.343990 6 7 8 9 10 6 C 0.000000 7 C 1.385624 0.000000 8 O 5.779116 6.874973 0.000000 9 Si 6.004611 7.266166 1.633516 0.000000 10 H 5.135738 6.140071 0.972493 2.277025 0.000000 11 C 5.064378 5.368511 4.107926 5.567192 3.362297 12 C 5.251133 5.433848 4.788617 5.938315 3.851763 13 C 4.704874 6.056930 2.915617 1.860081 3.077844 14 C 4.385682 5.761530 3.660492 2.848538 3.835023 15 C 4.526283 5.814046 3.808327 2.834788 3.722793 16 C 3.865805 5.208825 4.907558 4.146035 4.914019 17 C 4.022716 5.264243 5.020325 4.139064 4.827254 18 C 3.662969 4.938515 5.476239 4.658207 5.333530 19 H 4.963276 6.289026 3.612217 2.970866 3.951713 20 H 5.183515 6.374139 3.879092 2.951207 3.758103 21 H 4.121919 5.361805 5.657795 4.993641 5.688433 22 H 4.380069 5.456368 5.829213 4.981792 5.552451 23 H 3.778640 4.886182 6.520913 5.741296 6.325576 24 H 6.010424 6.328954 4.630012 5.729519 3.773445 25 H 4.967104 4.992761 5.502059 6.462116 4.542929 26 C 6.306505 6.461580 4.946897 6.478618 4.210913 27 C 6.094788 6.070646 5.619551 6.983239 4.746383 28 H 2.144656 1.082651 7.858106 8.148873 7.160200 29 H 3.855926 3.381804 6.288336 7.305213 5.356303 30 H 2.143046 3.384288 3.688389 3.884040 3.120529 31 H 6.994884 7.024766 5.814137 7.387956 5.147559 32 H 6.935937 7.248059 4.557894 6.122982 3.933603 33 H 5.839405 5.582118 6.330763 7.651590 5.428708 34 H 4.706686 4.795179 4.933150 6.290725 4.187938 35 H 5.467538 5.941988 3.646615 5.167432 3.110989 36 H 3.384087 2.148372 7.930581 8.642576 7.068527 37 H 1.082361 2.146800 6.078406 6.038671 5.568639 38 H 7.101412 7.036367 6.325768 7.690095 5.493246 39 O 7.070914 8.368663 2.622672 1.639319 3.507434 40 H 7.592286 8.836555 2.677741 2.242510 3.634786 41 H 6.871989 8.093048 2.556158 1.478464 3.034919 11 12 13 14 15 11 C 0.000000 12 C 2.696758 0.000000 13 C 5.888812 6.127430 0.000000 14 C 6.142663 6.814097 1.398085 0.000000 15 C 6.359157 6.028454 1.396172 2.398930 0.000000 16 C 6.809908 7.346857 2.423281 1.387572 2.772814 17 C 7.005116 6.621019 2.425335 2.776739 1.389151 18 C 7.214591 7.257790 2.799053 2.404687 2.402018 19 H 6.131935 7.194193 2.151014 1.084224 3.384340 20 H 6.515996 5.808852 2.151809 3.386658 1.085288 21 H 7.274293 8.067703 3.402650 2.145557 3.855721 22 H 7.594724 6.856427 3.404186 3.859391 2.147845 23 H 7.938714 7.923542 3.882206 3.386444 3.384360 24 H 3.355649 1.091002 6.148071 7.018873 6.010929 25 H 3.522612 1.090020 6.385281 7.059749 6.069416 26 C 1.529545 2.459078 7.022510 7.461086 7.381541 27 C 2.449416 1.533372 7.306742 7.854670 7.378403 28 H 6.397859 6.470450 6.808674 6.392511 6.514463 29 H 3.220368 2.845904 6.881893 7.067002 6.780213 30 H 4.163338 4.453502 2.806742 2.832319 2.910449 31 H 2.180059 3.433795 7.951582 8.286103 8.380952 32 H 2.160584 2.763234 6.935243 7.509289 7.341734 33 H 2.751589 2.168996 7.763866 8.172947 7.798618 34 H 1.091747 3.218070 6.357480 6.420169 6.796051 35 H 1.089335 3.608412 5.673627 5.840269 6.368055 36 H 5.329984 5.157436 7.729983 7.603494 7.482296 37 H 5.936807 6.193015 4.510404 3.988859 4.316166 38 H 3.424787 2.182563 8.138994 8.786151 8.154425 39 O 6.528190 7.343212 2.835257 3.242946 4.046291 40 H 6.431984 7.460338 3.658106 3.993956 4.890132 41 H 6.375297 6.192563 2.710563 3.974068 3.078210 16 17 18 19 20 16 C 0.000000 17 C 2.406009 0.000000 18 C 1.390111 1.387838 0.000000 19 H 2.140894 3.860929 3.384500 0.000000 20 H 3.858035 2.139458 3.380736 4.287291 0.000000 21 H 1.082914 3.387215 2.147311 2.464240 4.940931 22 H 3.387788 1.082653 2.145765 4.943578 2.462158 23 H 2.147556 2.145002 1.083159 4.277918 4.273970 24 H 7.671981 6.758249 7.553703 7.415351 5.615917 25 H 7.410423 6.469228 7.135345 7.567398 5.834521 26 C 8.180937 8.106952 8.482906 7.487897 7.347378 27 C 8.417653 7.972107 8.472654 8.080930 7.235786 28 H 5.644228 5.779514 5.303287 6.926607 7.125758 29 H 7.155140 6.868702 7.057861 7.436784 6.943618 30 H 2.976324 3.050036 3.081933 3.426939 3.542841 31 H 8.989264 9.075600 9.363106 8.224667 8.396265 32 H 8.375123 8.223912 8.704508 7.505590 7.205369 33 H 8.586480 8.227889 8.612688 8.412602 7.752641 34 H 6.905350 7.255478 7.307708 6.406777 7.066890 35 H 6.646399 7.115105 7.241634 5.652404 6.594588 36 H 7.237653 7.106833 6.980613 8.056985 7.851073 37 H 3.174883 3.576526 2.918729 4.616919 5.115326 38 H 9.388326 8.796579 9.393108 9.026484 7.897844 39 O 4.596721 5.199188 5.421434 2.878799 4.333516 40 H 5.364790 6.065912 6.261785 3.470410 5.128704 41 H 5.115850 4.456583 5.310553 4.295131 2.680136 21 22 23 24 25 21 H 0.000000 22 H 4.282090 0.000000 23 H 2.473546 2.471462 0.000000 24 H 8.482645 6.960886 8.292156 0.000000 25 H 8.136447 6.551477 7.687091 1.755663 0.000000 26 C 8.718722 8.592380 9.218481 2.914776 3.404450 27 C 9.027919 8.274435 9.119611 2.168312 2.208989 28 H 5.652387 5.890184 5.031333 7.368816 5.966211 29 H 7.581139 7.091996 7.417768 3.923438 2.534897 30 H 3.634339 3.739915 3.788316 4.938263 4.512790 31 H 9.443010 9.586410 10.069269 3.918518 4.280554 32 H 8.983845 8.729160 9.525231 2.803411 3.824809 33 H 9.111072 8.499463 9.155612 3.043022 2.429275 34 H 7.245484 7.828615 7.917214 4.084943 3.804639 35 H 7.057285 7.826210 8.032628 4.084580 4.494392 36 H 7.430932 7.201417 6.980327 6.180138 4.595586 37 H 3.308158 3.970816 2.858385 6.873533 5.925913 38 H 10.041614 9.035328 10.050162 2.400209 2.719817 39 O 5.210544 6.135060 6.469338 7.164277 7.950294 40 H 5.902996 7.006422 7.307816 7.261853 8.173167 41 H 6.071259 5.060941 6.361951 5.749188 6.653384 26 27 28 29 30 26 C 0.000000 27 C 1.527399 0.000000 28 H 7.485849 7.069281 0.000000 29 H 3.662551 2.932561 4.273599 0.000000 30 H 5.442519 5.497084 4.277682 4.290736 0.000000 31 H 1.091089 2.186395 7.995916 4.138539 6.297180 32 H 1.093677 2.154833 8.302372 4.589919 5.774199 33 H 2.148611 1.092704 6.508039 2.243598 5.631307 34 H 2.170078 2.811428 5.757828 2.705529 4.262903 35 H 2.196052 3.417216 6.949082 4.214577 4.328405 36 H 6.032121 5.376742 2.475020 2.455502 4.942711 37 H 7.244024 7.104563 2.477101 4.938274 2.456013 38 H 2.185113 1.091201 8.012257 3.816270 6.480092 39 O 7.496452 8.227447 9.191137 8.574534 5.040981 40 H 7.322520 8.197496 9.695081 8.778454 5.558527 41 H 7.040617 7.361653 8.983825 7.943770 4.791922 31 32 33 34 35 31 H 0.000000 32 H 1.761059 0.000000 33 H 2.463790 3.048142 0.000000 34 H 2.458793 3.061402 2.672338 0.000000 35 H 2.643423 2.453893 3.799652 1.766403 0.000000 36 H 6.388331 6.986627 4.580854 4.576456 6.146935 37 H 7.947521 7.809551 6.898255 5.624821 6.212872 38 H 2.597283 2.473186 1.757600 3.834803 4.294526 39 O 8.284270 7.096244 8.887104 7.211144 5.898517 40 H 8.031893 6.849858 8.895149 7.157844 5.690217 41 H 8.018091 6.553605 8.132938 7.197866 6.108017 36 37 38 39 40 36 H 0.000000 37 H 4.283216 0.000000 38 H 6.198169 8.112302 0.000000 39 O 9.836579 6.975108 8.948277 0.000000 40 H 10.180514 7.579157 8.881253 0.959993 0.000000 41 H 9.382892 6.930156 7.914223 2.569594 3.107007 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3459626 0.2072565 0.1438058 Leave Link 202 at Sat Mar 3 17:06:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.1480600472 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027892716 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.1452707756 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 393.598 Ang**2 GePol: Cavity volume = 495.748 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146685775 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.1306021981 Hartrees. Leave Link 301 at Sat Mar 3 17:06:53 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41146 LenP2D= 88746. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 17:06:56 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:06:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000057 0.000015 Rot= 1.000000 -0.000008 -0.000017 -0.000055 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18671012070 Leave Link 401 at Sat Mar 3 17:07:03 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 6.67D-15 for 3444 2890. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-14 for 1251 1211. E= -1403.72570218200 DIIS: error= 9.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72570218200 IErMin= 1 ErrMin= 9.59D-05 ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.06D-03 OVMax= 7.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1403.72572091066 Delta-E= -0.000018728661 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72572091066 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-01 0.109D+01 Coeff: -0.904D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=1.48D-04 DE=-1.87D-05 OVMax= 2.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1403.72572166747 Delta-E= -0.000000756809 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72572166747 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.504D+00 0.556D+00 Coeff: -0.597D-01 0.504D+00 0.556D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.72D-07 MaxDP=6.20D-05 DE=-7.57D-07 OVMax= 9.49D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.11D+00 7.62D-01 E= -1403.72572186842 Delta-E= -0.000000200947 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72572186842 IErMin= 4 ErrMin= 6.06D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-03-0.818D-01 0.168D+00 0.913D+00 Coeff: 0.869D-03-0.818D-01 0.168D+00 0.913D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.91D-05 DE=-2.01D-07 OVMax= 3.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.12D+00 8.97D-01 1.02D+00 E= -1403.72572188879 Delta-E= -0.000000020377 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72572188879 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.571D-01 0.521D-01 0.401D+00 0.601D+00 Coeff: 0.281D-02-0.571D-01 0.521D-01 0.401D+00 0.601D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=3.32D-06 DE=-2.04D-08 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 1.12D+00 9.09D-01 1.06D+00 8.76D-01 E= -1403.72572189060 Delta-E= -0.000000001809 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72572189060 IErMin= 6 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.127D-01-0.250D-03 0.428D-01 0.252D+00 0.717D+00 Coeff: 0.106D-02-0.127D-01-0.250D-03 0.428D-01 0.252D+00 0.717D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.08D-06 DE=-1.81D-09 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.12D+00 9.15D-01 1.07D+00 9.63D-01 CP: 9.53D-01 E= -1403.72572189074 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72572189074 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-04 0.238D-02-0.592D-02-0.323D-01 0.124D-01 0.250D+00 Coeff-Com: 0.773D+00 Coeff: 0.235D-04 0.238D-02-0.592D-02-0.323D-01 0.124D-01 0.250D+00 Coeff: 0.773D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.15D-07 DE=-1.40D-10 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.54D-09 CP: 1.00D+00 1.12D+00 9.16D-01 1.07D+00 9.87D-01 CP: 1.04D+00 8.61D-01 E= -1403.72572189079 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72572189079 IErMin= 8 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.260D-02-0.318D-02-0.221D-01-0.214D-01 0.548D-01 Coeff-Com: 0.398D+00 0.591D+00 Coeff: -0.980D-04 0.260D-02-0.318D-02-0.221D-01-0.214D-01 0.548D-01 Coeff: 0.398D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.78D-07 DE=-4.96D-11 OVMax= 4.47D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72572189 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0035 KE= 1.398792161957D+03 PE=-6.867170170436D+03 EE= 2.281521684390D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.20 (included in total energy above) Leave Link 502 at Sat Mar 3 17:20:26 2018, MaxMem= 3087007744 cpu: 9560.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:20:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.65044017D+02 Leave Link 801 at Sat Mar 3 17:20:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:20:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:20:26 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:20:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:20:27 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41146 LenP2D= 88746. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 379 Leave Link 701 at Sat Mar 3 17:20:47 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:20:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:24:41 2018, MaxMem= 3087007744 cpu: 2801.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55547653D+00-3.81082883D-01 5.19193310D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000212352 -0.000126689 0.000166641 2 6 -0.000025384 -0.000025843 0.000062621 3 6 0.000001710 -0.000010619 0.000022887 4 6 0.000006524 -0.000016021 0.000096319 5 6 0.000048700 0.000018072 0.000019454 6 6 0.000054808 0.000013832 0.000090305 7 6 0.000076429 0.000029771 0.000054688 8 8 0.000161290 0.000099167 -0.000036204 9 14 -0.000026384 0.000028822 -0.000146481 10 1 -0.000185183 -0.000026760 -0.000087983 11 6 0.000008672 -0.000025151 0.000054935 12 6 -0.000143125 0.000053659 0.000020904 13 6 0.000046174 -0.000020617 -0.000051406 14 6 0.000035041 -0.000018234 -0.000049625 15 6 0.000078359 -0.000037414 -0.000040190 16 6 0.000056972 -0.000031411 -0.000049736 17 6 0.000101526 -0.000048209 -0.000039478 18 6 0.000087484 -0.000054437 -0.000043781 19 1 0.000000086 0.000000265 -0.000002895 20 1 0.000005347 -0.000004319 -0.000003028 21 1 0.000003409 -0.000002454 -0.000002843 22 1 0.000005317 -0.000012765 -0.000006627 23 1 0.000007734 -0.000006033 -0.000006253 24 1 -0.000017359 0.000005266 0.000001993 25 1 -0.000013525 0.000004492 0.000000458 26 6 -0.000042432 0.000054193 0.000010684 27 6 -0.000085879 0.000107600 -0.000021700 28 1 0.000010217 0.000004793 0.000004145 29 1 -0.000003812 -0.000000683 0.000002319 30 1 -0.000000934 -0.000002431 0.000010661 31 1 0.000001362 0.000005768 -0.000000780 32 1 -0.000013092 0.000003220 -0.000001417 33 1 -0.000003083 0.000012214 -0.000006203 34 1 0.000002950 0.000004844 -0.000003697 35 1 0.000009127 -0.000004244 0.000010462 36 1 0.000005017 0.000002853 -0.000000650 37 1 0.000006975 0.000002135 0.000009675 38 1 -0.000012932 0.000013542 -0.000004792 39 8 -0.000027158 0.000012955 -0.000031973 40 1 0.000000301 -0.000005752 -0.000002727 41 1 -0.000008897 0.000002621 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212352 RMS 0.000052543 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:24:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 300 Point Number: 236 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.607268 -0.377172 -1.024590 2 6 1.772696 -0.450310 0.798365 3 6 2.975638 -0.747761 1.442361 4 6 0.639333 -0.211012 1.572744 5 6 3.042195 -0.810373 2.824841 6 6 0.702641 -0.283253 2.959537 7 6 1.901771 -0.581175 3.586660 8 8 -1.458219 -0.211510 -2.399914 9 14 -2.688375 0.734696 -1.890220 10 1 -0.573497 -0.100385 -2.011765 11 6 2.092431 -2.098688 -1.559379 12 6 3.230100 0.346011 -1.600109 13 6 -2.658845 1.038404 -0.055339 14 6 -3.123761 0.076939 0.846926 15 6 -2.118111 2.219580 0.456254 16 6 -3.047609 0.288910 2.216096 17 6 -2.035804 2.436665 1.825867 18 6 -2.503169 1.470523 2.705772 19 1 -3.555569 -0.844277 0.472166 20 1 -1.757997 2.985335 -0.223295 21 1 -3.414940 -0.463596 2.902759 22 1 -1.612632 3.357761 2.206188 23 1 -2.446758 1.639161 3.774234 24 1 3.008285 1.007435 -2.438919 25 1 3.680238 0.957061 -0.817718 26 6 3.188089 -1.896908 -2.607389 27 6 4.118348 -0.816222 -2.059957 28 1 1.952422 -0.633446 4.666862 29 1 3.870568 -0.933861 0.859748 30 1 -0.302533 0.036075 1.093981 31 1 3.717221 -2.827851 -2.816771 32 1 2.743802 -1.554403 -3.546234 33 1 4.677713 -1.222307 -1.213667 34 1 2.478377 -2.650848 -0.700265 35 1 1.228058 -2.635849 -1.947927 36 1 3.982412 -1.039574 3.310423 37 1 -0.189913 -0.099760 3.543647 38 1 4.848595 -0.489976 -2.802266 39 8 -4.072608 -0.066081 -2.250805 40 1 -4.028520 -0.708095 -2.963168 41 1 -2.644752 2.046057 -2.571603 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11619 NET REACTION COORDINATE UP TO THIS POINT = 27.38648 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. Point Number237 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:24:41 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.604235 -0.378992 -1.022224 2 6 0 1.771805 -0.451300 0.800564 3 6 0 2.975648 -0.748151 1.443167 4 6 0 0.639440 -0.211608 1.576255 5 6 0 3.044058 -0.809750 2.825598 6 6 0 0.704623 -0.282766 2.963020 7 6 0 1.904617 -0.580086 3.588767 8 8 0 -1.458639 -0.209862 -2.403370 9 14 0 -2.688926 0.735248 -1.892203 10 1 0 -0.575018 -0.101513 -2.012767 11 6 0 2.092911 -2.099374 -1.557352 12 6 0 3.224809 0.347973 -1.599394 13 6 0 -2.657357 1.037778 -0.057139 14 6 0 -3.122566 0.076311 0.844961 15 6 0 -2.115307 2.218268 0.454691 16 6 0 -3.045536 0.287642 2.214196 17 6 0 -2.032117 2.434706 1.824342 18 6 0 -2.499905 1.468607 2.704085 19 1 0 -3.555433 -0.844348 0.470036 20 1 0 -1.754951 2.984031 -0.224721 21 1 0 -3.413162 -0.464837 2.900734 22 1 0 -1.608005 3.355287 2.204833 23 1 0 -2.442914 1.636812 3.772582 24 1 0 3.000526 1.009448 -2.437515 25 1 0 3.674597 0.959494 -0.817176 26 6 0 3.186417 -1.894878 -2.607100 27 6 0 4.115018 -0.812081 -2.060990 28 1 0 1.956737 -0.631514 4.668947 29 1 0 3.869832 -0.934514 0.859485 30 1 0 -0.303069 0.034974 1.098515 31 1 0 3.717429 -2.824532 -2.817477 32 1 0 2.739743 -1.553286 -3.545180 33 1 0 4.676794 -1.217029 -1.215723 34 1 0 2.481608 -2.650438 -0.698754 35 1 0 1.229326 -2.638826 -1.944499 36 1 0 3.984942 -1.038485 3.310111 37 1 0 -0.187151 -0.098943 3.548228 38 1 0 4.843237 -0.483910 -2.804482 39 8 0 -4.073231 -0.065820 -2.251970 40 1 0 -4.028773 -0.709418 -2.962905 41 1 0 -2.647003 2.047001 -2.572867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831901 0.000000 3 C 2.845207 1.396530 0.000000 4 C 2.776858 1.393341 2.400720 0.000000 5 C 4.130905 2.418239 1.385493 2.775034 0.000000 6 C 4.086652 2.417333 2.772019 1.390118 2.401990 7 C 4.625138 2.794334 2.403945 2.405546 1.390503 8 O 3.364130 4.556232 5.894786 4.498818 6.926490 9 Si 4.519915 5.343876 6.738885 4.899466 7.583652 10 H 2.409836 3.680320 4.996883 3.790529 6.083509 11 C 1.866783 2.894654 3.407072 3.936461 4.666697 12 C 1.867583 2.917166 3.243571 4.133039 4.577505 13 C 4.593451 4.750840 6.096819 3.885591 6.650538 14 C 5.102580 4.922927 6.182701 3.843225 6.537222 15 C 4.770957 4.728199 5.974492 3.840682 6.434993 16 C 5.704312 5.074561 6.158085 3.772966 6.217816 17 C 5.407670 4.883337 5.945888 3.768521 6.107091 18 C 5.843198 5.055388 6.040332 3.735052 5.995098 19 H 5.391249 5.351935 6.603882 4.384181 7.007364 20 H 4.819758 5.028988 6.252168 4.380495 6.835767 21 H 6.369555 5.594174 6.559090 4.271060 6.466862 22 H 5.888737 5.280643 6.199049 4.262495 6.274916 23 H 6.590375 5.563898 6.361999 4.212056 6.081883 24 H 2.424963 3.758815 4.260219 4.814152 5.568818 25 H 2.473861 2.868456 2.917830 4.038833 4.098489 26 C 2.704264 3.961971 4.214744 5.178894 5.541839 27 C 2.751478 3.716086 3.685290 5.066533 5.002570 28 H 5.707666 3.876992 3.384884 3.387674 2.147550 29 H 2.997059 2.153760 1.083965 3.387002 2.136134 30 H 2.882136 2.151822 3.388517 1.085063 3.860004 31 H 3.697186 4.744249 4.797363 5.967099 6.029683 32 H 3.005604 4.586586 5.058409 5.695654 6.421236 33 H 3.190669 3.618109 3.191150 5.010612 4.377668 34 H 2.456396 2.754629 2.906991 3.810136 4.015662 35 H 2.469412 3.551749 4.254478 4.316835 5.421495 36 H 4.987166 3.397144 2.142066 3.857766 1.082744 37 H 4.916963 3.392834 3.854355 2.141173 3.386466 38 H 3.698457 4.736149 4.647605 6.077575 5.919546 39 O 5.817557 6.605377 7.987885 6.073371 8.774448 40 H 5.967093 6.919323 8.275076 6.530238 9.140119 41 H 5.134487 6.094867 7.453563 5.754758 8.348211 6 7 8 9 10 6 C 0.000000 7 C 1.385621 0.000000 8 O 5.786463 6.881443 0.000000 9 Si 6.010467 7.271298 1.633442 0.000000 10 H 5.140893 6.144493 0.972161 2.276690 0.000000 11 C 5.065685 5.369006 4.110902 5.568947 3.364029 12 C 5.250218 5.433344 4.784584 5.933632 3.848584 13 C 4.708301 6.059845 2.915189 1.860102 3.075484 14 C 4.388904 5.764711 3.660902 2.848563 3.832523 15 C 4.527570 5.814895 3.807301 2.834836 3.720514 16 C 3.866496 5.210222 4.907919 4.146086 4.911427 17 C 4.021316 5.263083 5.019578 4.139114 4.824827 18 C 3.661059 4.937573 5.476092 4.658262 5.330962 19 H 4.967738 6.293526 3.613250 2.970880 3.949555 20 H 5.184897 6.374799 3.877534 2.951242 3.756320 21 H 4.122278 5.363342 5.658506 4.993692 5.685908 22 H 4.377044 5.453526 5.828219 4.981837 5.550196 23 H 3.774541 4.883590 6.520842 5.741352 6.323059 24 H 6.008890 6.328010 4.622990 5.722099 3.768177 25 H 4.965263 4.991540 5.498501 6.457584 4.540308 26 C 6.307491 6.462233 4.945436 6.476751 4.209249 27 C 6.095214 6.071198 5.616542 6.979712 4.743803 28 H 2.144669 1.082659 7.865129 8.154687 7.164913 29 H 3.855928 3.381814 6.289988 7.305970 5.357276 30 H 2.143077 3.384306 3.695739 3.889356 3.126125 31 H 6.996551 7.025937 5.813748 7.387121 5.146599 32 H 6.936325 7.248294 4.553563 6.118838 3.929832 33 H 5.840623 5.583349 6.329963 7.650023 5.427815 34 H 4.708730 4.796052 4.938388 6.294570 4.191253 35 H 5.469011 5.942345 3.651792 5.171055 3.114205 36 H 3.384092 2.148379 7.934926 8.645850 7.071363 37 H 1.082368 2.146773 6.086912 6.045911 5.574505 38 H 7.101596 7.036929 6.320573 7.684535 5.489128 39 O 7.076091 8.373371 2.622929 1.639342 3.506564 40 H 7.596292 8.840037 2.677354 2.242466 3.633282 41 H 6.878027 8.098430 2.556241 1.478430 3.036931 11 12 13 14 15 11 C 0.000000 12 C 2.696752 0.000000 13 C 5.887054 6.119988 0.000000 14 C 6.140513 6.807190 1.398079 0.000000 15 C 6.356056 6.019477 1.396189 2.398929 0.000000 16 C 6.806324 7.339233 2.423293 1.387587 2.772815 17 C 7.000685 6.611482 2.425346 2.776742 1.389140 18 C 7.210013 7.249007 2.799064 2.404690 2.402016 19 H 6.131001 7.188592 2.151012 1.084230 3.384348 20 H 6.513291 5.799702 2.151818 3.386654 1.085288 21 H 7.270700 8.060674 3.402661 2.145574 3.855723 22 H 7.589739 6.846325 3.404189 3.859382 2.147828 23 H 7.933535 7.914690 3.882215 3.386451 3.384349 24 H 3.356074 1.091008 6.138292 7.009825 5.999821 25 H 3.522253 1.090015 6.377885 7.052952 6.060128 26 C 1.529557 2.459132 7.018010 7.456914 7.375691 27 C 2.449427 1.533385 7.300853 7.849612 7.370795 28 H 6.398434 6.469892 6.812656 6.397124 6.516345 29 H 3.217988 2.847265 6.879995 7.065097 6.776857 30 H 4.165307 4.452258 2.807815 2.831177 2.909552 31 H 2.180099 3.433830 7.948257 8.283349 8.376021 32 H 2.160571 2.763360 6.928834 7.503039 7.334515 33 H 2.751672 2.169031 7.759912 8.170016 7.792572 34 H 1.091763 3.217758 6.357953 6.420668 6.794583 35 H 1.089344 3.608604 5.673257 5.838837 6.366635 36 H 5.328926 5.157839 7.731065 7.605025 7.481504 37 H 5.938632 6.191867 4.515830 3.994374 4.319401 38 H 3.424814 2.182562 8.131564 8.779880 8.145263 39 O 6.529865 7.338833 2.835474 3.242677 4.046794 40 H 6.432929 7.455984 3.657452 3.992296 4.890057 41 H 6.378909 6.189710 2.710632 3.973831 3.078659 16 17 18 19 20 16 C 0.000000 17 C 2.406011 0.000000 18 C 1.390102 1.387847 0.000000 19 H 2.140909 3.860937 3.384505 0.000000 20 H 3.858035 2.139448 3.380735 4.287296 0.000000 21 H 1.082916 3.387219 2.147304 2.464257 4.940933 22 H 3.387776 1.082642 2.145763 4.943575 2.462145 23 H 2.147552 2.145001 1.083156 4.277927 4.273958 24 H 7.662524 6.747020 7.543316 7.407497 5.604462 25 H 7.402755 6.459137 7.126216 7.562016 5.824925 26 C 8.175911 8.100375 8.476791 7.484979 7.341431 27 C 8.411904 7.963963 8.465500 8.077311 7.227648 28 H 5.647423 5.779657 5.304041 6.932545 7.127186 29 H 7.152008 6.864080 7.053445 7.436018 6.940367 30 H 2.971483 3.045513 3.075590 3.427254 3.543424 31 H 8.985602 9.069915 9.358095 8.223344 8.390992 32 H 8.368326 8.216234 8.697073 7.500253 7.198263 33 H 8.582701 8.221110 8.607122 8.411316 7.745859 34 H 6.904123 7.252477 7.304883 6.408892 7.065436 35 H 6.643297 7.112096 7.237921 5.651907 6.593942 36 H 7.237905 7.104616 6.978970 8.059837 7.849971 37 H 3.177964 3.577018 2.918668 4.623443 5.118385 38 H 9.381639 8.787197 9.385008 9.021643 7.887831 39 O 4.596491 5.199529 5.421467 2.878113 4.334254 40 H 5.363139 6.065467 6.260671 3.468045 5.129278 41 H 5.115677 4.456888 5.310593 4.294694 2.680965 21 22 23 24 25 21 H 0.000000 22 H 4.282080 0.000000 23 H 2.473545 2.471450 0.000000 24 H 8.473831 6.949310 8.281904 0.000000 25 H 8.129446 6.540508 7.677798 1.755666 0.000000 26 C 8.714109 8.585186 9.212087 2.915207 3.404349 27 C 9.022902 8.265421 9.112305 2.168371 2.208964 28 H 5.655986 5.888448 5.030477 7.367771 5.964889 29 H 7.578212 7.086540 7.412733 3.924907 2.537041 30 H 3.629116 3.735141 3.780934 4.936278 4.510702 31 H 9.439885 9.579875 10.063910 3.918894 4.280408 32 H 8.977348 8.721219 9.517684 2.804022 3.824921 33 H 9.108150 8.491465 9.149745 3.043000 2.429092 34 H 7.244410 7.824607 7.913550 4.085013 3.803794 35 H 7.053737 7.822838 8.028166 4.085355 4.494231 36 H 7.431595 7.197772 6.977709 6.180478 4.595947 37 H 3.310630 3.969287 2.855109 6.871603 5.923693 38 H 10.035834 9.025032 10.042073 2.400077 2.720022 39 O 5.210112 6.135504 6.469321 7.157420 7.945989 40 H 5.900937 7.006245 7.306609 7.255452 8.168925 41 H 6.070967 5.061379 6.361968 5.743641 6.650394 26 27 28 29 30 26 C 0.000000 27 C 1.527412 0.000000 28 H 7.486592 7.069854 0.000000 29 H 3.661498 2.933305 4.273610 0.000000 30 H 5.443567 5.497223 4.277723 4.290704 0.000000 31 H 1.091095 2.186392 7.997244 4.137082 6.298902 32 H 1.093708 2.154899 8.302690 4.589233 5.774528 33 H 2.148635 1.092726 6.509292 2.244436 5.632250 34 H 2.170117 2.811275 5.758799 2.701790 4.265681 35 H 2.196065 3.417278 6.949540 4.211803 4.330978 36 H 6.031951 5.377443 2.475011 2.455529 4.942722 37 H 7.245302 7.104966 2.477075 4.938282 2.456108 38 H 2.185141 1.091229 8.012853 3.817751 6.479744 39 O 7.494935 8.224403 9.196718 8.574849 5.044803 40 H 7.320579 8.194225 9.699359 8.777773 5.561486 41 H 7.040481 7.359435 8.989590 7.946044 4.798055 31 32 33 34 35 31 H 0.000000 32 H 1.761104 0.000000 33 H 2.463750 3.048214 0.000000 34 H 2.458973 3.061457 2.672220 0.000000 35 H 2.643338 2.453964 3.799692 1.766417 0.000000 36 H 6.388181 6.986455 4.581889 4.574866 6.145359 37 H 7.949640 7.810139 6.899515 5.627545 6.215100 38 H 2.597330 2.473233 1.757646 3.834738 4.294600 39 O 8.284000 7.092360 8.886058 7.215168 5.901864 40 H 8.031096 6.845727 8.893662 7.160936 5.692747 41 H 8.018582 6.551679 8.132265 7.202838 6.113734 36 37 38 39 40 36 H 0.000000 37 H 4.283200 0.000000 38 H 6.199392 8.112332 0.000000 39 O 9.839562 6.981763 8.943347 0.000000 40 H 10.182271 7.584563 8.876289 0.960012 0.000000 41 H 9.386818 6.937129 7.909668 2.569263 3.107936 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3457660 0.2074494 0.1438616 Leave Link 202 at Sat Mar 3 17:24:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.2856106822 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027898863 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.2828207960 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 393.627 Ang**2 GePol: Cavity volume = 495.763 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146693139 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.2681514820 Hartrees. Leave Link 301 at Sat Mar 3 17:24:42 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41146 LenP2D= 88747. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 17:24:45 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:24:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000063 0.000007 Rot= 1.000000 -0.000010 -0.000018 -0.000059 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670692860 Leave Link 401 at Sat Mar 3 17:24:52 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 8.55D-15 for 3445 2891. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-14 for 1553 1485. E= -1403.72571952790 DIIS: error= 9.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72571952790 IErMin= 1 ErrMin= 9.08D-05 ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.01D-03 OVMax= 7.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1403.72573700190 Delta-E= -0.000017474007 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72573700190 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.06D-04 DE=-1.75D-05 OVMax= 1.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.10D+00 E= -1403.72573778214 Delta-E= -0.000000780240 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72573778214 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.240D+00 0.793D+00 Coeff: -0.338D-01 0.240D+00 0.793D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=2.48D-05 DE=-7.80D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 1.00D+00 1.11D+00 1.04D+00 E= -1403.72573782903 Delta-E= -0.000000046885 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72573782903 IErMin= 4 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.958D-01 0.400D+00 0.693D+00 Coeff: 0.277D-02-0.958D-01 0.400D+00 0.693D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.36D-05 DE=-4.69D-08 OVMax= 3.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.11D+00 1.17D+00 8.24D-01 E= -1403.72573785353 Delta-E= -0.000000024500 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72573785353 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.444D-01 0.112D+00 0.239D+00 0.691D+00 Coeff: 0.236D-02-0.444D-01 0.112D+00 0.239D+00 0.691D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=2.19D-06 DE=-2.45D-08 OVMax= 9.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.11D+00 1.18D+00 8.65D-01 9.53D-01 E= -1403.72573785420 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72573785420 IErMin= 6 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-03-0.750D-02-0.382D-02 0.110D-01 0.340D+00 0.659D+00 Coeff: 0.751D-03-0.750D-02-0.382D-02 0.110D-01 0.340D+00 0.659D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.86D-06 DE=-6.68D-10 OVMax= 4.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.11D+00 1.19D+00 8.71D-01 1.05D+00 CP: 8.87D-01 E= -1403.72573785427 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72573785427 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.410D-02-0.175D-01-0.329D-01 0.124D-01 0.220D+00 Coeff-Com: 0.814D+00 Coeff: -0.101D-03 0.410D-02-0.175D-01-0.329D-01 0.124D-01 0.220D+00 Coeff: 0.814D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=7.16D-07 DE=-6.87D-11 OVMax= 1.52D-06 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72573785 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 KE= 1.398792689007D+03 PE=-6.867444801938D+03 EE= 2.281658223595D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 17:36:48 2018, MaxMem= 3087007744 cpu: 8512.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:36:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.65297119D+02 Leave Link 801 at Sat Mar 3 17:36:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:36:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:36:48 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:36:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:36:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41146 LenP2D= 88747. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 17:37:09 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:37:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:41:03 2018, MaxMem= 3087007744 cpu: 2800.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55586593D+00-3.82239220D-01 5.21333308D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000207594 -0.000129463 0.000166855 2 6 -0.000023405 -0.000025754 0.000061216 3 6 -0.000000119 -0.000008145 0.000023869 4 6 0.000004928 -0.000016652 0.000094047 5 6 0.000048642 0.000018974 0.000019836 6 6 0.000052649 0.000013735 0.000093524 7 6 0.000079336 0.000029594 0.000056229 8 8 -0.000102561 0.000049932 -0.000203712 9 14 -0.000043681 0.000034385 -0.000103532 10 1 0.000089760 0.000005129 0.000050410 11 6 0.000013961 -0.000025587 0.000056205 12 6 -0.000139228 0.000053136 0.000013711 13 6 0.000037817 -0.000009247 -0.000040271 14 6 0.000028922 -0.000017072 -0.000050385 15 6 0.000068724 -0.000039166 -0.000042034 16 6 0.000055794 -0.000029851 -0.000046904 17 6 0.000095640 -0.000052478 -0.000039361 18 6 0.000084768 -0.000054588 -0.000044430 19 1 0.000002778 0.000004728 -0.000002774 20 1 0.000006142 -0.000002941 -0.000003010 21 1 0.000004077 -0.000001780 -0.000004321 22 1 0.000009654 -0.000007206 -0.000003139 23 1 0.000007288 -0.000005635 -0.000004052 24 1 -0.000013505 0.000000037 0.000006787 25 1 -0.000009730 0.000006239 0.000001753 26 6 -0.000048576 0.000054707 0.000000317 27 6 -0.000080420 0.000110347 -0.000028585 28 1 0.000008296 0.000003551 -0.000001483 29 1 -0.000003718 -0.000000529 0.000000604 30 1 0.000001446 -0.000002844 0.000008398 31 1 -0.000002206 0.000009067 -0.000002875 32 1 -0.000000272 -0.000002345 0.000014302 33 1 -0.000009426 0.000017474 -0.000016758 34 1 0.000002184 0.000008730 -0.000008558 35 1 0.000015732 0.000000631 0.000011203 36 1 0.000003114 0.000002459 -0.000001698 37 1 0.000009164 0.000000577 0.000005678 38 1 -0.000023824 0.000004606 0.000008301 39 8 -0.000019739 -0.000005269 -0.000051467 40 1 -0.000001040 0.000007359 0.000011352 41 1 -0.000001774 0.000001154 -0.000005247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207594 RMS 0.000050275 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:41:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 300 Point Number: 237 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.604235 -0.378992 -1.022224 2 6 1.771805 -0.451300 0.800564 3 6 2.975648 -0.748151 1.443167 4 6 0.639440 -0.211608 1.576255 5 6 3.044058 -0.809750 2.825598 6 6 0.704623 -0.282766 2.963020 7 6 1.904617 -0.580086 3.588767 8 8 -1.458639 -0.209862 -2.403370 9 14 -2.688926 0.735248 -1.892203 10 1 -0.575018 -0.101513 -2.012767 11 6 2.092911 -2.099374 -1.557352 12 6 3.224809 0.347973 -1.599394 13 6 -2.657357 1.037778 -0.057139 14 6 -3.122566 0.076311 0.844961 15 6 -2.115307 2.218268 0.454691 16 6 -3.045536 0.287642 2.214196 17 6 -2.032117 2.434706 1.824342 18 6 -2.499905 1.468607 2.704085 19 1 -3.555433 -0.844348 0.470036 20 1 -1.754951 2.984031 -0.224721 21 1 -3.413162 -0.464837 2.900734 22 1 -1.608005 3.355287 2.204833 23 1 -2.442914 1.636812 3.772582 24 1 3.000526 1.009448 -2.437515 25 1 3.674597 0.959494 -0.817176 26 6 3.186417 -1.894878 -2.607100 27 6 4.115018 -0.812081 -2.060990 28 1 1.956737 -0.631514 4.668947 29 1 3.869832 -0.934514 0.859485 30 1 -0.303069 0.034974 1.098515 31 1 3.717429 -2.824532 -2.817477 32 1 2.739743 -1.553286 -3.545180 33 1 4.676794 -1.217029 -1.215723 34 1 2.481608 -2.650438 -0.698754 35 1 1.229326 -2.638826 -1.944499 36 1 3.984942 -1.038485 3.310111 37 1 -0.187151 -0.098943 3.548228 38 1 4.843237 -0.483910 -2.804482 39 8 -4.073231 -0.065820 -2.251970 40 1 -4.028773 -0.709418 -2.962905 41 1 -2.647003 2.047001 -2.572867 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11629 NET REACTION COORDINATE UP TO THIS POINT = 27.50277 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. Point Number238 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:41:03 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.601241 -0.380853 -1.019827 2 6 0 1.770992 -0.452282 0.802771 3 6 0 2.975732 -0.748456 1.444003 4 6 0 0.639600 -0.212224 1.579740 5 6 0 3.045961 -0.809049 2.826381 6 6 0 0.706621 -0.282294 2.966474 7 6 0 1.907474 -0.578982 3.590865 8 8 0 -1.459009 -0.207872 -2.407592 9 14 0 -2.689515 0.735755 -1.894106 10 1 0 -0.576441 -0.103009 -2.012922 11 6 0 2.093387 -2.100050 -1.555398 12 6 0 3.219546 0.349898 -1.598740 13 6 0 -2.655902 1.037120 -0.058838 14 6 0 -3.121426 0.075679 0.843110 15 6 0 -2.112602 2.216962 0.453196 16 6 0 -3.043531 0.286396 2.212405 17 6 0 -2.028521 2.432770 1.822884 18 6 0 -2.496710 1.466719 2.702484 19 1 0 -3.555300 -0.844431 0.468017 20 1 0 -1.751994 2.982724 -0.226086 21 1 0 -3.411441 -0.466055 2.898817 22 1 0 -1.603416 3.352833 2.203544 23 1 0 -2.439124 1.634503 3.771016 24 1 0 2.992831 1.011307 -2.436245 25 1 0 3.669018 0.961967 -0.816763 26 6 0 3.184783 -1.892893 -2.606802 27 6 0 4.111677 -0.808030 -2.061932 28 1 0 1.961002 -0.629641 4.671005 29 1 0 3.869181 -0.935043 0.859260 30 1 0 -0.303524 0.033825 1.102966 31 1 0 3.717623 -2.821272 -2.818163 32 1 0 2.735899 -1.552193 -3.544119 33 1 0 4.675671 -1.211818 -1.217622 34 1 0 2.484715 -2.650086 -0.697363 35 1 0 1.230611 -2.641660 -1.941253 36 1 0 3.987494 -1.037320 3.309841 37 1 0 -0.184406 -0.098208 3.552728 38 1 0 4.837986 -0.478087 -2.806449 39 8 0 -4.073842 -0.065736 -2.253014 40 1 0 -4.029043 -0.710575 -2.962775 41 1 0 -2.649441 2.047936 -2.574022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831879 0.000000 3 C 2.845139 1.396530 0.000000 4 C 2.776857 1.393325 2.400725 0.000000 5 C 4.130845 2.418228 1.385486 2.775046 0.000000 6 C 4.086643 2.417311 2.772019 1.390119 2.402001 7 C 4.625096 2.794307 2.403937 2.405543 1.390510 8 O 3.364661 4.560600 5.898639 4.505885 6.931857 9 Si 4.519044 5.346092 6.740985 4.904006 7.587166 10 H 2.409509 3.682466 4.998486 3.794457 6.085979 11 C 1.866731 2.894829 3.406133 3.937826 4.666269 12 C 1.867632 2.917029 3.244089 4.132171 4.577662 13 C 4.588835 4.749534 6.096073 3.886661 6.651621 14 C 5.097307 4.920988 6.181877 3.843284 6.538560 15 C 4.765613 4.725396 5.972147 3.839878 6.434246 16 C 5.697934 5.070734 6.155720 3.770191 6.217626 17 C 5.401171 4.878571 5.941910 3.764835 6.104651 18 C 5.836293 5.050223 6.036422 3.730395 5.992969 19 H 5.386882 5.351189 6.604251 4.385522 7.009977 20 H 4.815377 5.026852 6.249983 4.380459 6.834871 21 H 6.363176 5.590278 6.556844 4.267942 6.466910 22 H 5.882207 5.275197 6.194036 4.257921 6.271036 23 H 6.583190 5.557898 6.357213 4.206024 6.078605 24 H 2.425051 3.758484 4.260678 4.812780 5.568819 25 H 2.473884 2.868012 2.918434 4.037242 4.098438 26 C 2.704138 3.962241 4.214553 5.179743 5.541973 27 C 2.751500 3.716434 3.685851 5.066762 5.003134 28 H 5.707616 3.876957 3.384868 3.387662 2.147548 29 H 2.996939 2.153752 1.083970 3.386997 2.136148 30 H 2.882071 2.151751 3.388479 1.085052 3.860006 31 H 3.697125 4.744749 4.797189 5.968493 6.030012 32 H 3.005252 4.586535 5.058150 5.695957 6.421189 33 H 3.190885 3.618846 3.191981 5.011416 4.378600 34 H 2.456406 2.755022 2.905639 3.812194 4.015119 35 H 2.469341 3.551768 4.253190 4.318431 5.420728 36 H 4.987101 3.397139 2.142068 3.857774 1.082740 37 H 4.916978 3.392817 3.854350 2.141183 3.386464 38 H 3.698377 4.736411 4.648379 6.077481 5.920275 39 O 5.816065 6.606763 7.989401 6.076841 8.777491 40 H 5.965221 6.920004 8.275748 6.532919 9.142194 41 H 5.136422 6.098692 7.457003 5.760196 8.352503 6 7 8 9 10 6 C 0.000000 7 C 1.385618 0.000000 8 O 5.794486 6.888572 0.000000 9 Si 6.016261 7.276383 1.633476 0.000000 10 H 5.145169 6.148074 0.972464 2.276559 0.000000 11 C 5.067019 5.369565 4.114133 5.570697 3.365335 12 C 5.249346 5.432895 4.780609 5.929007 3.845281 13 C 4.711680 6.062715 2.915339 1.860150 3.072864 14 C 4.392125 5.767892 3.662116 2.848614 3.829595 15 C 4.528892 5.815779 3.806719 2.834895 3.718036 16 C 3.867256 5.211668 4.909112 4.146165 4.908315 17 C 4.019996 5.261983 5.019389 4.139178 4.822045 18 C 3.659244 4.936695 5.476674 4.658339 5.327901 19 H 4.972148 6.297979 3.615075 2.970891 3.946943 20 H 5.186286 6.375466 3.876172 2.951288 3.754524 21 H 4.122715 5.364936 5.660090 4.993760 5.682799 22 H 4.374069 5.450705 5.827697 4.981912 5.547622 23 H 3.770559 4.881075 6.521516 5.741433 6.320006 24 H 6.007455 6.327169 4.615853 5.714796 3.763058 25 H 4.963553 4.990465 5.495082 6.453122 4.537499 26 C 6.308464 6.462890 4.944066 6.474959 4.207515 27 C 6.095544 6.071662 5.613574 6.976220 4.741087 28 H 2.144655 1.082651 7.872794 8.160410 7.168740 29 H 3.855932 3.381825 6.292115 7.306783 5.357729 30 H 2.143125 3.384330 3.703725 3.894624 3.130808 31 H 6.998183 7.027101 5.813428 7.386321 5.145518 32 H 6.936745 7.248547 4.549302 6.114930 3.926359 33 H 5.841578 5.584348 6.329158 7.648310 5.426476 34 H 4.710813 4.797038 4.943911 6.298315 4.193921 35 H 5.470553 5.942820 3.657164 5.174605 3.116941 36 H 3.384094 2.148378 7.939863 8.649122 7.073489 37 H 1.082363 2.146755 6.096069 6.053021 5.579442 38 H 7.101629 7.037308 6.315398 7.679131 5.485106 39 O 7.081156 8.377976 2.623251 1.639379 3.505830 40 H 7.600390 8.843628 2.676941 2.242378 3.632054 41 H 6.884055 8.103826 2.556071 1.478415 3.039527 11 12 13 14 15 11 C 0.000000 12 C 2.696731 0.000000 13 C 5.885343 6.112647 0.000000 14 C 6.138478 6.800423 1.398067 0.000000 15 C 6.353061 6.010671 1.396203 2.398927 0.000000 16 C 6.802896 7.331779 2.423301 1.387602 2.772820 17 C 6.996383 6.602126 2.425351 2.776739 1.389132 18 C 7.205580 7.240400 2.799071 2.404690 2.402020 19 H 6.130126 7.183066 2.150982 1.084225 3.384335 20 H 6.510654 5.790695 2.151836 3.386655 1.085290 21 H 7.267262 8.053805 3.402660 2.145580 3.855727 22 H 7.584849 6.836369 3.404208 3.859388 2.147834 23 H 7.928508 7.906013 3.882222 3.386459 3.384347 24 H 3.356402 1.090997 6.128696 7.000979 5.988983 25 H 3.521952 1.090019 6.370613 7.046334 6.051028 26 C 1.529546 2.459169 7.013608 7.452882 7.369992 27 C 2.449365 1.533376 7.295004 7.844616 7.363293 28 H 6.399040 6.469399 6.816546 6.401666 6.518229 29 H 3.215783 2.848660 6.878156 7.063315 6.773607 30 H 4.167193 4.450970 2.808927 2.830168 2.908788 31 H 2.180110 3.433860 7.944991 8.280691 8.371207 32 H 2.160552 2.763398 6.922662 7.497067 7.327552 33 H 2.751590 2.168988 7.755802 8.166946 7.786451 34 H 1.091743 3.217509 6.358392 6.421190 6.793178 35 H 1.089315 3.608684 5.672908 5.837537 6.365270 36 H 5.328001 5.158322 7.732141 7.606594 7.480771 37 H 5.940426 6.190743 4.521136 3.999795 4.322621 38 H 3.424721 2.182537 8.124258 8.773721 8.136292 39 O 6.531448 7.334461 2.835710 3.242388 4.047313 40 H 6.433933 7.451660 3.656885 3.990831 4.889998 41 H 6.382617 6.187044 2.710708 3.973582 3.079093 16 17 18 19 20 16 C 0.000000 17 C 2.406012 0.000000 18 C 1.390091 1.387859 0.000000 19 H 2.140927 3.860928 3.384504 0.000000 20 H 3.858042 2.139438 3.380739 4.287284 0.000000 21 H 1.082914 3.387225 2.147300 2.464275 4.940937 22 H 3.387779 1.082650 2.145773 4.943574 2.462146 23 H 2.147549 2.145005 1.083157 4.277939 4.273953 24 H 7.653307 6.736075 7.533193 7.399765 5.593268 25 H 7.395307 6.449259 7.117308 7.556752 5.815473 26 C 8.171043 8.093949 8.470825 7.482145 7.335613 27 C 8.406231 7.955916 8.458423 8.073692 7.219610 28 H 5.650591 5.779831 5.304809 6.938359 7.128606 29 H 7.149021 6.859564 7.049149 7.435334 6.937181 30 H 2.966864 3.041190 3.069480 3.427614 3.544072 31 H 8.982061 9.064350 9.353200 8.222061 8.385817 32 H 8.361806 8.208797 8.689884 7.495155 7.191383 33 H 8.578800 8.214249 8.601444 8.409830 7.739005 34 H 6.902984 7.249577 7.302167 6.410950 7.064018 35 H 6.640382 7.109185 7.234362 5.651509 6.593286 36 H 7.238225 7.102464 6.977392 8.062686 7.848901 37 H 3.181035 3.577565 2.918675 4.629818 5.121417 38 H 9.375054 8.777968 9.377013 9.016850 7.878027 39 O 4.596250 5.199886 5.421506 2.877371 4.335034 40 H 5.361686 6.065084 6.259698 3.465932 5.129803 41 H 5.115487 4.457176 5.310617 4.294225 2.681798 21 22 23 24 25 21 H 0.000000 22 H 4.282087 0.000000 23 H 2.473555 2.471444 0.000000 24 H 8.465233 6.938002 8.271916 0.000000 25 H 8.122664 6.529706 7.668731 1.755672 0.000000 26 C 8.709642 8.578107 9.205836 2.915530 3.404254 27 C 9.017942 8.256473 9.105067 2.168389 2.208909 28 H 5.659554 5.886726 5.029656 7.366843 5.963734 29 H 7.575434 7.081123 7.407807 3.926400 2.539244 30 H 3.624101 3.730524 3.773785 4.934312 4.508647 31 H 9.436867 9.573431 10.058666 3.919163 4.280287 32 H 8.971115 8.713471 9.510369 2.804449 3.824942 33 H 9.105087 8.483358 9.143761 3.042906 2.428863 34 H 7.243421 7.820686 7.910013 4.085057 3.803125 35 H 7.050403 7.819527 8.023874 4.085903 4.494044 36 H 7.432329 7.194137 6.975152 6.180916 4.596459 37 H 3.313105 3.967818 2.851963 6.869763 5.921596 38 H 10.030117 9.014857 10.034063 2.399988 2.720127 39 O 5.209645 6.136003 6.469317 7.150626 7.941717 40 H 5.899109 7.006127 7.305558 7.249057 8.164736 41 H 6.070647 5.061824 6.361970 5.738364 6.647572 26 27 28 29 30 26 C 0.000000 27 C 1.527399 0.000000 28 H 7.487317 7.070336 0.000000 29 H 3.660528 2.933990 4.273618 0.000000 30 H 5.444530 5.497208 4.277753 4.290637 0.000000 31 H 1.091090 2.186392 7.998537 4.135731 6.300512 32 H 1.093681 2.154861 8.303001 4.588568 5.774855 33 H 2.148589 1.092700 6.510321 2.245099 5.632863 34 H 2.170114 2.811090 5.759847 2.698369 4.268353 35 H 2.195995 3.417208 6.950082 4.209213 4.333481 36 H 6.031834 5.378098 2.475002 2.455567 4.942721 37 H 7.246525 7.105250 2.477042 4.938282 2.456208 38 H 2.185089 1.091188 8.013259 3.819007 6.479252 39 O 7.493417 8.221328 9.202139 8.575171 5.048545 40 H 7.318735 8.190992 9.703699 8.777260 5.564519 41 H 7.040552 7.357411 8.995332 7.948460 4.804186 31 32 33 34 35 31 H 0.000000 32 H 1.761066 0.000000 33 H 2.463723 3.048141 0.000000 34 H 2.459098 3.061452 2.671999 0.000000 35 H 2.643192 2.453979 3.799544 1.766384 0.000000 36 H 6.388095 6.986298 4.582790 4.573516 6.143965 37 H 7.951676 7.810729 6.900486 5.630236 6.217334 38 H 2.597280 2.473183 1.757577 3.834541 4.294504 39 O 8.283676 7.088658 8.884792 7.218974 5.905065 40 H 8.030367 6.841836 8.892067 7.163997 5.695310 41 H 8.019245 6.550107 8.131610 7.207831 6.119437 36 37 38 39 40 36 H 0.000000 37 H 4.283184 0.000000 38 H 6.200410 8.112204 0.000000 39 O 9.842483 6.988234 8.938512 0.000000 40 H 10.184171 7.589994 8.871454 0.959992 0.000000 41 H 9.390822 6.944019 7.905465 2.568963 3.108668 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3455591 0.2076374 0.1439127 Leave Link 202 at Sat Mar 3 17:41:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.4026841443 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027905186 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.3998936257 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 393.662 Ang**2 GePol: Cavity volume = 495.785 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146700766 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.3852235490 Hartrees. Leave Link 301 at Sat Mar 3 17:41:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41151 LenP2D= 88758. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 17:41:07 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:41:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000060 0.000013 Rot= 1.000000 -0.000010 -0.000018 -0.000061 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670774727 Leave Link 401 at Sat Mar 3 17:41:14 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.32D-14 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1945 126. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1490 1482. E= -1403.72573382534 DIIS: error= 9.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72573382534 IErMin= 1 ErrMin= 9.13D-05 ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.03D-03 OVMax= 7.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72575256289 Delta-E= -0.000018737550 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72575256289 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-01 0.110D+01 Coeff: -0.972D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.27D-04 DE=-1.87D-05 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 E= -1403.72575335682 Delta-E= -0.000000793934 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72575335682 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.449D+00 0.605D+00 Coeff: -0.543D-01 0.449D+00 0.605D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=4.83D-05 DE=-7.94D-07 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 1.11D+00 8.20D-01 E= -1403.72575348931 Delta-E= -0.000000132489 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72575348931 IErMin= 4 ErrMin= 6.53D-06 ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.876D-01 0.239D+00 0.847D+00 Coeff: 0.161D-02-0.876D-01 0.239D+00 0.847D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.91D-05 DE=-1.32D-07 OVMax= 3.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.12D+00 9.71D-01 9.57D-01 E= -1403.72575351234 Delta-E= -0.000000023033 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72575351234 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.563D-01 0.815D-01 0.366D+00 0.606D+00 Coeff: 0.283D-02-0.563D-01 0.815D-01 0.366D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=2.71D-06 DE=-2.30D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.12D+00 9.84D-01 9.94D-01 8.94D-01 E= -1403.72575351388 Delta-E= -0.000000001536 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72575351388 IErMin= 6 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-03-0.107D-01 0.405D-03 0.281D-01 0.252D+00 0.730D+00 Coeff: 0.943D-03-0.107D-01 0.405D-03 0.281D-01 0.252D+00 0.730D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.12D-06 DE=-1.54D-09 OVMax= 4.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.12D+00 9.90D-01 1.00D+00 9.88D-01 CP: 9.64D-01 E= -1403.72575351403 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72575351403 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.295D-02-0.899D-02-0.332D-01 0.114D-01 0.252D+00 Coeff-Com: 0.776D+00 Coeff: -0.163D-04 0.295D-02-0.899D-02-0.332D-01 0.114D-01 0.252D+00 Coeff: 0.776D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.13D-07 DE=-1.45D-10 OVMax= 2.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 1.00D+00 1.12D+00 9.91D-01 1.01D+00 1.01D+00 CP: 1.04D+00 8.78D-01 E= -1403.72575351407 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72575351407 IErMin= 8 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-04 0.262D-02-0.491D-02-0.209D-01-0.197D-01 0.620D-01 Coeff-Com: 0.405D+00 0.576D+00 Coeff: -0.996D-04 0.262D-02-0.491D-02-0.209D-01-0.197D-01 0.620D-01 Coeff: 0.405D+00 0.576D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=1.49D-07 DE=-4.82D-11 OVMax= 4.33D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72575351 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398792485450D+03 PE=-6.867677355778D+03 EE= 2.281773893264D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 17:54:40 2018, MaxMem= 3087007744 cpu: 9602.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.65544339D+02 Leave Link 801 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:54:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41151 LenP2D= 88758. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 17:55:02 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:55:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:58:55 2018, MaxMem= 3087007744 cpu: 2799.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55724084D+00-3.83843462D-01 5.25281129D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000200039 -0.000123926 0.000160163 2 6 -0.000023589 -0.000024362 0.000059361 3 6 0.000002040 -0.000008297 0.000021652 4 6 0.000006935 -0.000017637 0.000091284 5 6 0.000047836 0.000018424 0.000018515 6 6 0.000052799 0.000011180 0.000087159 7 6 0.000075574 0.000027604 0.000052104 8 8 0.000117563 0.000091029 -0.000064101 9 14 -0.000031007 0.000030468 -0.000128787 10 1 -0.000132557 -0.000021374 -0.000060562 11 6 0.000013745 -0.000015042 0.000049717 12 6 -0.000141510 0.000052854 0.000016988 13 6 0.000040681 -0.000015069 -0.000046599 14 6 0.000030093 -0.000016300 -0.000049021 15 6 0.000070582 -0.000037197 -0.000039805 16 6 0.000052949 -0.000027953 -0.000045847 17 6 0.000094475 -0.000048273 -0.000037172 18 6 0.000080870 -0.000053624 -0.000043406 19 1 0.000000727 0.000002409 -0.000002837 20 1 0.000005420 -0.000004076 -0.000003040 21 1 0.000003585 -0.000001733 -0.000003156 22 1 0.000005835 -0.000011067 -0.000005522 23 1 0.000007337 -0.000005760 -0.000004256 24 1 -0.000016157 0.000002691 0.000004466 25 1 -0.000013348 0.000004696 0.000000208 26 6 -0.000040539 0.000053242 0.000009185 27 6 -0.000092052 0.000103528 -0.000023815 28 1 0.000009724 0.000004228 0.000003669 29 1 -0.000003021 -0.000000834 0.000001236 30 1 -0.000000487 -0.000002945 0.000009560 31 1 0.000000907 0.000007144 -0.000001326 32 1 -0.000011269 0.000001904 0.000001079 33 1 0.000000704 0.000010071 -0.000001880 34 1 0.000009396 0.000001104 0.000004125 35 1 0.000001100 -0.000009774 0.000007316 36 1 0.000004827 0.000002908 -0.000000815 37 1 0.000007221 0.000001311 0.000008597 38 1 -0.000009141 0.000015871 -0.000009971 39 8 -0.000021876 0.000008055 -0.000031267 40 1 0.000000197 -0.000006866 -0.000002795 41 1 -0.000006534 0.000001387 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200039 RMS 0.000047999 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:58:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 300 Point Number: 238 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.601241 -0.380853 -1.019827 2 6 1.770992 -0.452282 0.802771 3 6 2.975732 -0.748456 1.444003 4 6 0.639600 -0.212224 1.579740 5 6 3.045961 -0.809049 2.826381 6 6 0.706621 -0.282294 2.966474 7 6 1.907474 -0.578982 3.590865 8 8 -1.459009 -0.207872 -2.407592 9 14 -2.689515 0.735755 -1.894106 10 1 -0.576441 -0.103009 -2.012922 11 6 2.093387 -2.100050 -1.555398 12 6 3.219546 0.349898 -1.598740 13 6 -2.655902 1.037120 -0.058838 14 6 -3.121426 0.075679 0.843110 15 6 -2.112602 2.216962 0.453196 16 6 -3.043531 0.286396 2.212405 17 6 -2.028521 2.432770 1.822884 18 6 -2.496710 1.466719 2.702484 19 1 -3.555300 -0.844431 0.468017 20 1 -1.751994 2.982724 -0.226086 21 1 -3.411441 -0.466055 2.898817 22 1 -1.603416 3.352833 2.203544 23 1 -2.439124 1.634503 3.771016 24 1 2.992831 1.011307 -2.436245 25 1 3.669018 0.961967 -0.816763 26 6 3.184783 -1.892893 -2.606802 27 6 4.111677 -0.808030 -2.061932 28 1 1.961002 -0.629641 4.671005 29 1 3.869181 -0.935043 0.859260 30 1 -0.303524 0.033825 1.102966 31 1 3.717623 -2.821272 -2.818163 32 1 2.735899 -1.552193 -3.544119 33 1 4.675671 -1.211818 -1.217622 34 1 2.484715 -2.650086 -0.697363 35 1 1.230611 -2.641660 -1.941253 36 1 3.987494 -1.037320 3.309841 37 1 -0.184406 -0.098208 3.552728 38 1 4.837986 -0.478087 -2.806449 39 8 -4.073842 -0.065736 -2.253014 40 1 -4.029043 -0.710575 -2.962775 41 1 -2.649441 2.047936 -2.574022 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11637 NET REACTION COORDINATE UP TO THIS POINT = 27.61914 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. Point Number239 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:58:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.598233 -0.382747 -1.017455 2 6 0 1.770151 -0.453265 0.804960 3 6 0 2.975803 -0.748772 1.444794 4 6 0 0.639739 -0.212899 1.583223 5 6 0 3.047873 -0.808375 2.827115 6 6 0 0.708620 -0.281906 2.969921 7 6 0 1.910348 -0.577933 3.592937 8 8 0 -1.459326 -0.206044 -2.411156 9 14 0 -2.690068 0.736307 -1.896042 10 1 0 -0.577894 -0.104173 -2.013681 11 6 0 2.094039 -2.100780 -1.553259 12 6 0 3.214192 0.351872 -1.598086 13 6 0 -2.654488 1.036528 -0.060597 14 6 0 -3.120337 0.075094 0.841179 15 6 0 -2.109894 2.215685 0.451679 16 6 0 -3.041579 0.285163 2.210540 17 6 0 -2.024949 2.430839 1.821406 18 6 0 -2.493564 1.464827 2.700837 19 1 0 -3.555265 -0.844449 0.465906 20 1 0 -1.749027 2.981454 -0.227457 21 1 0 -3.409795 -0.467263 2.896816 22 1 0 -1.598907 3.350384 2.202244 23 1 0 -2.435407 1.632170 3.769406 24 1 0 2.984953 1.013321 -2.434868 25 1 0 3.663335 0.964411 -0.816296 26 6 0 3.183109 -1.890857 -2.606546 27 6 0 4.108306 -0.803815 -2.063110 28 1 0 1.965326 -0.627792 4.673044 29 1 0 3.868514 -0.935568 0.858977 30 1 0 -0.304027 0.032582 1.107446 31 1 0 3.717866 -2.817899 -2.818955 32 1 0 2.731722 -1.551130 -3.543047 33 1 0 4.674869 -1.206396 -1.219894 34 1 0 2.488408 -2.649518 -0.695715 35 1 0 1.232081 -2.644920 -1.937498 36 1 0 3.990074 -1.036141 3.309510 37 1 0 -0.181647 -0.097579 3.557255 38 1 0 4.832446 -0.471889 -2.808918 39 8 0 -4.074381 -0.065620 -2.254153 40 1 0 -4.029068 -0.712170 -2.962361 41 1 0 -2.651791 2.048862 -2.575264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831864 0.000000 3 C 2.845056 1.396534 0.000000 4 C 2.776885 1.393306 2.400733 0.000000 5 C 4.130779 2.418220 1.385481 2.775062 0.000000 6 C 4.086655 2.417285 2.772019 1.390121 2.402013 7 C 4.625065 2.794282 2.403933 2.405544 1.390522 8 O 3.364862 4.564432 5.901972 4.512337 6.936651 9 Si 4.518155 5.348275 6.743051 4.908553 7.590666 10 H 2.409481 3.685094 5.000532 3.798970 6.088956 11 C 1.866693 2.894892 3.404960 3.939112 4.665596 12 C 1.867650 2.916869 3.244590 4.131283 4.577798 13 C 4.584273 4.748274 6.095382 3.887820 6.652779 14 C 5.092057 4.919080 6.181102 3.843402 6.539975 15 C 4.760295 4.722590 5.969807 3.839127 6.433521 16 C 5.691565 5.066920 6.153395 3.767452 6.217509 17 C 5.394705 4.873808 5.937952 3.761202 6.102252 18 C 5.829412 5.045067 6.032549 3.725777 5.990903 19 H 5.382571 5.350518 6.604712 4.386948 7.012706 20 H 4.811039 5.024719 6.247802 4.380486 6.833993 21 H 6.356808 5.586404 6.554653 4.264851 6.467047 22 H 5.875750 5.269792 6.189085 4.253435 6.267240 23 H 6.576031 5.551910 6.352472 4.200023 6.075404 24 H 2.425089 3.758072 4.261084 4.811310 5.568752 25 H 2.473853 2.867476 2.918943 4.035578 4.098293 26 C 2.703967 3.962511 4.214344 5.180584 5.542087 27 C 2.751574 3.716945 3.686596 5.067138 5.003882 28 H 5.707590 3.876935 3.384863 3.387670 2.147551 29 H 2.996796 2.153755 1.083978 3.387001 2.136164 30 H 2.882065 2.151688 3.388451 1.085043 3.860013 31 H 3.697054 4.745297 4.797031 5.969930 6.030355 32 H 3.004751 4.586403 5.057857 5.696131 6.421106 33 H 3.191405 3.620031 3.193244 5.012662 4.379933 34 H 2.456456 2.755257 2.903819 3.814217 4.014117 35 H 2.469407 3.551611 4.251569 4.319846 5.419551 36 H 4.987029 3.397142 2.142076 3.857789 1.082740 37 H 4.917039 3.392810 3.854353 2.141209 3.386464 38 H 3.698299 4.736888 4.649500 6.077563 5.921384 39 O 5.814512 6.608101 7.990870 6.080302 8.780517 40 H 5.963028 6.920310 8.276024 6.535241 9.143872 41 H 5.138306 6.102469 7.460391 5.765652 8.356773 6 7 8 9 10 6 C 0.000000 7 C 1.385615 0.000000 8 O 5.801873 6.895080 0.000000 9 Si 6.022079 7.281479 1.633429 0.000000 10 H 5.150048 6.152232 0.972258 2.276296 0.000000 11 C 5.068218 5.369928 4.117331 5.572633 3.367143 12 C 5.248452 5.432426 4.776413 5.924259 3.841954 13 C 4.715168 6.065684 2.915051 1.860177 3.070502 14 C 4.395441 5.771170 3.662741 2.848633 3.827058 15 C 4.530290 5.816712 3.805763 2.834952 3.715745 16 C 3.868104 5.213208 4.909671 4.146215 4.905646 17 C 4.018765 5.260949 5.018730 4.139232 4.819558 18 C 3.657522 4.935904 5.476671 4.658396 5.325245 19 H 4.976672 6.302561 3.616352 2.970884 3.944755 20 H 5.187753 6.376180 3.874611 2.951342 3.752765 21 H 4.123233 5.366633 5.661018 4.993804 5.680183 22 H 4.371218 5.447987 5.826758 4.981965 5.545309 23 H 3.766666 4.878656 6.521588 5.741492 6.317384 24 H 6.005917 6.326238 4.608583 5.707270 3.757669 25 H 4.961762 4.989300 5.491375 6.448536 4.534714 26 C 6.309422 6.463535 4.942568 6.473099 4.205815 27 C 6.096036 6.072307 5.610437 6.972645 4.738398 28 H 2.144662 1.082654 7.879847 8.166171 7.173174 29 H 3.855942 3.381842 6.293796 7.307551 5.358538 30 H 2.143168 3.384353 3.711094 3.899918 3.136102 31 H 6.999850 7.028295 5.813038 7.385511 5.144544 32 H 6.937047 7.248726 4.544813 6.110712 3.922526 33 H 5.842975 5.585775 6.328362 7.646801 5.425543 34 H 4.712761 4.797723 4.949537 6.302476 4.197383 35 H 5.471800 5.942910 3.662806 5.178578 3.120450 36 H 3.384100 2.148382 7.944246 8.652378 7.076105 37 H 1.082365 2.146732 6.104601 6.060197 5.585014 38 H 7.101901 7.038014 6.309936 7.673415 5.480821 39 O 7.086242 8.382595 2.623524 1.639407 3.504958 40 H 7.604130 8.846842 2.676484 2.242330 3.630462 41 H 6.890132 8.109245 2.556071 1.478380 3.041707 11 12 13 14 15 11 C 0.000000 12 C 2.696711 0.000000 13 C 5.883813 6.105246 0.000000 14 C 6.136568 6.793590 1.398059 0.000000 15 C 6.350173 6.001768 1.396216 2.398924 0.000000 16 C 6.799520 7.324257 2.423313 1.387617 2.772822 17 C 6.992137 6.592694 2.425357 2.776734 1.389121 18 C 7.201179 7.231728 2.799081 2.404690 2.402021 19 H 6.129439 7.177520 2.150971 1.084228 3.384334 20 H 6.508149 5.781597 2.151846 3.386651 1.085290 21 H 7.263864 8.046883 3.402670 2.145596 3.855729 22 H 7.580028 6.826382 3.404207 3.859374 2.147819 23 H 7.923481 7.897284 3.882230 3.386463 3.384341 24 H 3.356872 1.090995 6.118905 6.991946 5.977901 25 H 3.521534 1.090014 6.363268 7.039624 6.041822 26 C 1.529561 2.459226 7.009208 7.448839 7.364259 27 C 2.449355 1.533395 7.289192 7.839684 7.355784 28 H 6.399461 6.468885 6.820557 6.406341 6.520176 29 H 3.213310 2.850052 6.876361 7.061572 6.770351 30 H 4.169089 4.449687 2.810143 2.829188 2.908114 31 H 2.180152 3.433898 7.941792 8.278104 8.366409 32 H 2.160559 2.763525 6.916264 7.490837 7.320381 33 H 2.751679 2.169057 7.752042 8.164280 7.780604 34 H 1.091798 3.217044 6.359221 6.422116 6.791987 35 H 1.089357 3.608978 5.672851 5.836357 6.364153 36 H 5.326812 5.158785 7.733291 7.608249 7.480052 37 H 5.942130 6.189609 4.526587 4.005344 4.325959 38 H 3.424740 2.182532 8.116821 8.767505 8.127154 39 O 6.533187 7.329940 2.835933 3.242079 4.047850 40 H 6.434769 7.447029 3.656180 3.989047 4.889912 41 H 6.386464 6.184206 2.710789 3.973333 3.079589 16 17 18 19 20 16 C 0.000000 17 C 2.406010 0.000000 18 C 1.390079 1.387869 0.000000 19 H 2.140944 3.860926 3.384506 0.000000 20 H 3.858044 2.139428 3.380740 4.287281 0.000000 21 H 1.082914 3.387226 2.147290 2.464296 4.940940 22 H 3.387765 1.082642 2.145771 4.943564 2.462132 23 H 2.147542 2.145006 1.083155 4.277948 4.273945 24 H 7.643894 6.724904 7.522864 7.391905 5.581825 25 H 7.387759 6.439290 7.108309 7.551437 5.805933 26 C 8.166157 8.087501 8.464843 7.479347 7.329765 27 C 8.400644 7.947909 8.451427 8.070186 7.211535 28 H 5.653893 5.780082 5.305691 6.944341 7.130076 29 H 7.146069 6.855062 7.044884 7.434737 6.933987 30 H 2.962230 3.036930 3.063380 3.428018 3.544833 31 H 8.978581 9.058814 9.348354 8.220904 8.380649 32 H 8.355043 8.201180 8.682495 7.489814 7.184329 33 H 8.575325 8.207712 8.596162 8.408807 7.732365 34 H 6.902132 7.246814 7.299620 6.413550 7.062788 35 H 6.637452 7.106400 7.230809 5.651259 6.592976 36 H 7.238628 7.100345 6.975879 8.065666 7.847834 37 H 3.184234 3.578244 2.918822 4.636329 5.124565 38 H 9.368477 8.768671 9.369029 9.012046 7.867993 39 O 4.595999 5.200255 5.421548 2.876591 4.335831 40 H 5.359917 6.064604 6.258507 3.463381 5.130414 41 H 5.115318 4.457526 5.310685 4.293743 2.682705 21 22 23 24 25 21 H 0.000000 22 H 4.282076 0.000000 23 H 2.473553 2.471434 0.000000 24 H 8.456464 6.926503 8.261737 0.000000 25 H 8.115791 6.518868 7.659583 1.755668 0.000000 26 C 8.705171 8.571041 9.199577 2.915989 3.404140 27 C 9.013101 8.247599 9.097937 2.168435 2.208884 28 H 5.663275 5.885108 5.028960 7.365820 5.962483 29 H 7.572707 7.075765 7.402925 3.927883 2.541370 30 H 3.619045 3.726004 3.766629 4.932264 4.506556 31 H 9.433933 9.567039 10.053477 3.919558 4.280127 32 H 8.964644 8.705605 9.502873 2.805103 3.825052 33 H 9.102495 8.475585 9.138195 3.042881 2.428682 34 H 7.242742 7.816849 7.906587 4.085046 3.802036 35 H 7.046971 7.816369 8.019521 4.086889 4.493925 36 H 7.433169 7.190574 6.972675 6.181297 4.596873 37 H 3.315688 3.966501 2.848942 6.867823 5.919431 38 H 10.024468 9.004655 10.026121 2.399791 2.720353 39 O 5.209172 6.136491 6.469312 7.143597 7.937295 40 H 5.896901 7.005939 7.304272 7.242380 8.160245 41 H 6.070347 5.062322 6.362019 5.732795 6.644608 26 27 28 29 30 26 C 0.000000 27 C 1.527407 0.000000 28 H 7.488041 7.071005 0.000000 29 H 3.659537 2.934868 4.273635 0.000000 30 H 5.445500 5.497333 4.277796 4.290589 0.000000 31 H 1.091095 2.186385 7.999876 4.134374 6.302181 32 H 1.093708 2.154919 8.303256 4.587922 5.775033 33 H 2.148636 1.092739 6.511768 2.246166 5.633914 34 H 2.170127 2.810775 5.760604 2.694324 4.271152 35 H 2.196075 3.417326 6.950231 4.206297 4.335934 36 H 6.031704 5.378940 2.474991 2.455606 4.942728 37 H 7.247750 7.105700 2.477015 4.938293 2.456315 38 H 2.185117 1.091230 8.014015 3.820682 6.478870 39 O 7.491785 8.218139 9.207614 8.575429 5.052283 40 H 7.316516 8.187424 9.707692 8.776351 5.567218 41 H 7.040484 7.355201 9.001122 7.950799 4.810378 31 32 33 34 35 31 H 0.000000 32 H 1.761105 0.000000 33 H 2.463694 3.048229 0.000000 34 H 2.459282 3.061529 2.671699 0.000000 35 H 2.643107 2.454198 3.799617 1.766466 0.000000 36 H 6.388023 6.986143 4.584041 4.571631 6.142132 37 H 7.953767 7.811199 6.901911 5.632880 6.219315 38 H 2.597335 2.473206 1.757648 3.834346 4.294655 39 O 8.283306 7.084563 8.883718 7.223258 5.908604 40 H 8.029300 6.837349 8.890387 7.167182 5.697856 41 H 8.019805 6.548188 8.131032 7.213121 6.125585 36 37 38 39 40 36 H 0.000000 37 H 4.283169 0.000000 38 H 6.201864 8.112299 0.000000 39 O 9.845389 6.994774 8.933331 0.000000 40 H 10.185675 7.595115 8.866100 0.960021 0.000000 41 H 9.394795 6.951015 7.900796 2.568640 3.109668 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3453644 0.2078242 0.1439660 Leave Link 202 at Sat Mar 3 17:58:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.5304429234 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027911429 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.5276517804 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 393.687 Ang**2 GePol: Cavity volume = 495.796 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146708143 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.5129809661 Hartrees. Leave Link 301 at Sat Mar 3 17:58:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41156 LenP2D= 88769. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 17:58:59 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:59:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 0.000062 0.000009 Rot= 1.000000 -0.000011 -0.000020 -0.000065 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18669648754 Leave Link 401 at Sat Mar 3 17:59:07 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 2136 1597. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 1227 1209. E= -1403.72574926636 DIIS: error= 9.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72574926636 IErMin= 1 ErrMin= 9.26D-05 ErrMax= 9.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=9.69D-04 OVMax= 7.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.72576796903 Delta-E= -0.000018702668 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72576796903 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.01D-04 DE=-1.87D-05 OVMax= 1.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.10D+00 E= -1403.72576880280 Delta-E= -0.000000833767 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72576880280 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.243D+00 0.792D+00 Coeff: -0.345D-01 0.243D+00 0.792D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=2.70D-05 DE=-8.34D-07 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 1.00D+00 1.11D+00 1.01D+00 E= -1403.72576885156 Delta-E= -0.000000048767 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72576885156 IErMin= 4 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.937D-01 0.404D+00 0.687D+00 Coeff: 0.267D-02-0.937D-01 0.404D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=1.69D-05 DE=-4.88D-08 OVMax= 3.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.12D+00 1.14D+00 8.17D-01 E= -1403.72576887831 Delta-E= -0.000000026752 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72576887831 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-10 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.479D-01 0.128D+00 0.265D+00 0.653D+00 Coeff: 0.253D-02-0.479D-01 0.128D+00 0.265D+00 0.653D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=2.48D-06 DE=-2.68D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 1.12D+00 1.16D+00 8.60D-01 9.33D-01 E= -1403.72576887918 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72576887918 IErMin= 6 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 8.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-03-0.801D-02-0.235D-02 0.140D-01 0.316D+00 0.680D+00 Coeff: 0.792D-03-0.801D-02-0.235D-02 0.140D-01 0.316D+00 0.680D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.06D-06 DE=-8.67D-10 OVMax= 4.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.12D+00 1.17D+00 8.65D-01 1.04D+00 CP: 8.90D-01 E= -1403.72576887931 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72576887931 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-12 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.413D-02-0.175D-01-0.327D-01 0.444D-02 0.200D+00 Coeff-Com: 0.842D+00 Coeff: -0.113D-03 0.413D-02-0.175D-01-0.327D-01 0.444D-02 0.200D+00 Coeff: 0.842D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=7.23D-07 DE=-1.30D-10 OVMax= 1.57D-06 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72576888 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 KE= 1.398792658564D+03 PE=-6.867931964263D+03 EE= 2.281900555854D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 18:11:04 2018, MaxMem= 3087007744 cpu: 8546.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:11:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.65770366D+02 Leave Link 801 at Sat Mar 3 18:11:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:11:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:11:05 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:11:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:11:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41156 LenP2D= 88769. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 18:11:26 2018, MaxMem= 3087007744 cpu: 241.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:11:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:15:19 2018, MaxMem= 3087007744 cpu: 2800.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55790532D+00-3.85197204D-01 5.27945093D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000195041 -0.000130626 0.000159889 2 6 -0.000021734 -0.000024271 0.000057204 3 6 0.000002157 -0.000006116 0.000021260 4 6 0.000005849 -0.000017856 0.000089307 5 6 0.000047809 0.000019354 0.000018600 6 6 0.000051754 0.000010226 0.000087856 7 6 0.000076063 0.000027101 0.000052063 8 8 -0.000054024 0.000062705 -0.000169724 9 14 -0.000038711 0.000031531 -0.000103328 10 1 0.000042960 -0.000003102 0.000030662 11 6 0.000020170 -0.000036184 0.000061751 12 6 -0.000134366 0.000049937 0.000012002 13 6 0.000035897 -0.000009789 -0.000039580 14 6 0.000025844 -0.000015888 -0.000048629 15 6 0.000064732 -0.000037360 -0.000039995 16 6 0.000050017 -0.000027495 -0.000044326 17 6 0.000088561 -0.000050349 -0.000036346 18 6 0.000077665 -0.000051973 -0.000043081 19 1 0.000002523 0.000005101 -0.000002558 20 1 0.000005916 -0.000003188 -0.000003027 21 1 0.000003812 -0.000001409 -0.000004057 22 1 0.000009478 -0.000006482 -0.000002702 23 1 0.000007365 -0.000005385 -0.000002643 24 1 -0.000014853 0.000001051 0.000005628 25 1 -0.000010600 0.000006322 0.000001630 26 6 -0.000048273 0.000050572 -0.000000028 27 6 -0.000075738 0.000109495 -0.000031369 28 1 0.000008779 0.000003588 0.000000992 29 1 -0.000003725 -0.000000121 0.000000992 30 1 0.000000141 -0.000002787 0.000008237 31 1 -0.000002625 0.000009694 -0.000002906 32 1 -0.000001273 -0.000002866 0.000014923 33 1 -0.000013125 0.000018625 -0.000018836 34 1 -0.000005672 0.000014835 -0.000018959 35 1 0.000026043 0.000007494 0.000014138 36 1 0.000004119 0.000002590 -0.000001254 37 1 0.000007553 0.000000938 0.000007411 38 1 -0.000025101 0.000002692 0.000010510 39 8 -0.000016212 -0.000015632 -0.000055978 40 1 -0.000000734 0.000013211 0.000018659 41 1 -0.000003398 0.000001816 -0.000004392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195041 RMS 0.000046655 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:15:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 300 Point Number: 239 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.598233 -0.382747 -1.017455 2 6 1.770151 -0.453265 0.804960 3 6 2.975803 -0.748772 1.444794 4 6 0.639739 -0.212899 1.583223 5 6 3.047873 -0.808375 2.827115 6 6 0.708620 -0.281906 2.969921 7 6 1.910348 -0.577933 3.592937 8 8 -1.459326 -0.206044 -2.411156 9 14 -2.690068 0.736307 -1.896042 10 1 -0.577894 -0.104173 -2.013681 11 6 2.094039 -2.100780 -1.553259 12 6 3.214192 0.351872 -1.598086 13 6 -2.654488 1.036528 -0.060597 14 6 -3.120337 0.075094 0.841179 15 6 -2.109894 2.215685 0.451679 16 6 -3.041579 0.285163 2.210540 17 6 -2.024949 2.430839 1.821406 18 6 -2.493564 1.464827 2.700837 19 1 -3.555265 -0.844449 0.465906 20 1 -1.749027 2.981454 -0.227457 21 1 -3.409795 -0.467263 2.896816 22 1 -1.598907 3.350384 2.202244 23 1 -2.435407 1.632170 3.769406 24 1 2.984953 1.013321 -2.434868 25 1 3.663335 0.964411 -0.816296 26 6 3.183109 -1.890857 -2.606546 27 6 4.108306 -0.803815 -2.063110 28 1 1.965326 -0.627792 4.673044 29 1 3.868514 -0.935568 0.858977 30 1 -0.304027 0.032582 1.107446 31 1 3.717866 -2.817899 -2.818955 32 1 2.731722 -1.551130 -3.543047 33 1 4.674869 -1.206396 -1.219894 34 1 2.488408 -2.649518 -0.695715 35 1 1.232081 -2.644920 -1.937498 36 1 3.990074 -1.036141 3.309510 37 1 -0.181647 -0.097579 3.557255 38 1 4.832446 -0.471889 -2.808918 39 8 -4.074381 -0.065620 -2.254153 40 1 -4.029068 -0.712170 -2.962361 41 1 -2.651791 2.048862 -2.575264 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11637 NET REACTION COORDINATE UP TO THIS POINT = 27.73551 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. Point Number240 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:15:20 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.595252 -0.384675 -1.015058 2 6 0 1.769383 -0.454266 0.807157 3 6 0 2.975949 -0.749016 1.445616 4 6 0 0.639931 -0.213601 1.586701 5 6 0 3.049841 -0.807617 2.827879 6 6 0 0.710655 -0.281517 2.973364 7 6 0 1.913258 -0.576848 3.595018 8 8 0 -1.459603 -0.203956 -2.415204 9 14 0 -2.690659 0.736824 -1.897932 10 1 0 -0.579319 -0.105649 -2.013728 11 6 0 2.094605 -2.101474 -1.551323 12 6 0 3.208820 0.353844 -1.597531 13 6 0 -2.653091 1.035895 -0.062291 14 6 0 -3.119297 0.074497 0.839320 15 6 0 -2.107226 2.214388 0.450206 16 6 0 -3.039698 0.283945 2.208743 17 6 0 -2.021417 2.428907 1.819971 18 6 0 -2.490470 1.462948 2.699247 19 1 0 -3.555252 -0.844482 0.463869 20 1 0 -1.746067 2.980147 -0.228791 21 1 0 -3.408223 -0.468451 2.894884 22 1 0 -1.594358 3.347919 2.200989 23 1 0 -2.431711 1.629853 3.767854 24 1 0 2.977031 1.015153 -2.433717 25 1 0 3.657620 0.967019 -0.816033 26 6 0 3.181516 -1.888862 -2.606256 27 6 0 4.104909 -0.799661 -2.064112 28 1 0 1.969659 -0.625925 4.675086 29 1 0 3.867938 -0.935967 0.858741 30 1 0 -0.304467 0.031293 1.111894 31 1 0 3.718162 -2.814581 -2.819636 32 1 0 2.727860 -1.550117 -3.541980 33 1 0 4.673652 -1.200992 -1.221828 34 1 0 2.491472 -2.649197 -0.694389 35 1 0 1.233527 -2.647698 -1.934346 36 1 0 3.992707 -1.034852 3.309219 37 1 0 -0.178866 -0.096960 3.561761 38 1 0 4.827118 -0.465989 -2.810919 39 8 0 -4.074911 -0.065656 -2.255213 40 1 0 -4.029137 -0.713538 -2.962133 41 1 0 -2.654360 2.049789 -2.576433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831839 0.000000 3 C 2.844993 1.396534 0.000000 4 C 2.776879 1.393295 2.400741 0.000000 5 C 4.130724 2.418211 1.385477 2.775076 0.000000 6 C 4.086645 2.417271 2.772026 1.390126 2.402028 7 C 4.625026 2.794261 2.403931 2.405545 1.390531 8 O 3.365294 4.568656 5.905687 4.519223 6.941859 9 Si 4.517329 5.350531 6.745182 4.913126 7.594204 10 H 2.409139 3.687184 5.002090 3.802803 6.091364 11 C 1.866636 2.895081 3.404050 3.940474 4.665185 12 C 1.867696 2.916769 3.245192 4.130438 4.578047 13 C 4.579760 4.747083 6.094734 3.889011 6.653950 14 C 5.086897 4.917298 6.180436 3.843614 6.541464 15 C 4.755047 4.719876 5.967518 3.838440 6.432821 16 C 5.685306 5.063266 6.151210 3.764858 6.217501 17 C 5.388314 4.869152 5.934054 3.757663 6.099886 18 C 5.822620 5.040046 6.028774 3.721288 5.988911 19 H 5.378320 5.349939 6.605265 4.388430 7.015494 20 H 4.806730 5.022626 6.245617 4.380527 6.833090 21 H 6.350545 5.582688 6.552614 4.261906 6.467311 22 H 5.869313 5.264422 6.184107 4.248979 6.263390 23 H 6.568943 5.546032 6.347802 4.194131 6.072250 24 H 2.425165 3.757775 4.261633 4.809952 5.568858 25 H 2.473873 2.867095 2.919676 4.034035 4.098393 26 C 2.703835 3.962774 4.214164 5.181414 5.542225 27 C 2.751564 3.717279 3.687181 5.067344 5.004479 28 H 5.707550 3.876913 3.384856 3.387671 2.147552 29 H 2.996690 2.153748 1.083982 3.387000 2.136179 30 H 2.881994 2.151624 3.388419 1.085036 3.860021 31 H 3.696984 4.745782 4.796854 5.971299 6.030670 32 H 3.004395 4.586345 5.057610 5.696410 6.421066 33 H 3.191501 3.620657 3.194015 5.013350 4.380826 34 H 2.456441 2.755681 2.902590 3.816243 4.013673 35 H 2.469252 3.551636 4.250313 4.321452 5.418826 36 H 4.986973 3.397141 2.142083 3.857802 1.082738 37 H 4.917067 3.392814 3.854362 2.141237 3.386468 38 H 3.698201 4.737125 4.650271 6.077442 5.922117 39 O 5.812960 6.609455 7.992355 6.083742 8.783531 40 H 5.960956 6.920809 8.276517 6.537738 9.145765 41 H 5.140399 6.106429 7.463951 5.771219 8.361176 6 7 8 9 10 6 C 0.000000 7 C 1.385614 0.000000 8 O 5.809707 6.902029 0.000000 9 Si 6.027892 7.286583 1.633443 0.000000 10 H 5.154226 6.155728 0.972495 2.276165 0.000000 11 C 5.069552 5.370493 4.120589 5.574480 3.368531 12 C 5.247627 5.432055 4.772201 5.919524 3.838535 13 C 4.718640 6.068639 2.915106 1.860224 3.067859 14 C 4.398798 5.774489 3.663884 2.848677 3.824111 15 C 4.531702 5.817656 3.805047 2.835021 3.713226 16 C 3.869049 5.214834 4.910767 4.146289 4.902500 17 C 4.017577 5.259944 5.018397 4.139304 4.816728 18 C 3.655886 4.935179 5.477122 4.658475 5.322135 19 H 4.981210 6.307164 3.618159 2.970884 3.942148 20 H 5.189194 6.376863 3.873109 2.951404 3.750925 21 H 4.123865 5.368435 5.662518 4.993863 5.677041 22 H 4.368347 5.445226 5.826080 4.982053 5.542677 23 H 3.762846 4.876285 6.522121 5.741576 6.314271 24 H 6.004527 6.325482 4.601118 5.699759 3.752361 25 H 4.960139 4.988356 5.487667 6.443923 4.531747 26 C 6.310379 6.464183 4.941194 6.471352 4.204143 27 C 6.096359 6.072786 5.607309 6.969085 4.735628 28 H 2.144660 1.082653 7.887339 8.171917 7.176922 29 H 3.855952 3.381856 6.295812 7.308398 5.358974 30 H 2.143221 3.384383 3.718884 3.905219 3.140670 31 H 7.001454 7.029431 5.812760 7.384782 5.143553 32 H 6.937447 7.248970 4.540553 6.106827 3.919116 33 H 5.843836 5.586710 6.327325 7.644954 5.424074 34 H 4.714832 4.798748 4.954937 6.306199 4.200006 35 H 5.473374 5.943426 3.668248 5.182234 3.123255 36 H 3.384107 2.148385 7.949031 8.655672 7.078178 37 H 1.082368 2.146714 6.113578 6.067335 5.589858 38 H 7.101917 7.038387 6.304610 7.667938 5.476762 39 O 7.091280 8.387173 2.623845 1.639444 3.504152 40 H 7.608048 8.850252 2.676063 2.242230 3.629083 41 H 6.896272 8.114749 2.555936 1.478364 3.044396 11 12 13 14 15 11 C 0.000000 12 C 2.696701 0.000000 13 C 5.882254 6.097881 0.000000 14 C 6.134721 6.786850 1.398047 0.000000 15 C 6.347296 5.992929 1.396233 2.398922 0.000000 16 C 6.796278 7.316870 2.423322 1.387632 2.772826 17 C 6.987962 6.583356 2.425367 2.776735 1.389114 18 C 7.196900 7.223179 2.799091 2.404692 2.402024 19 H 6.128777 7.172030 2.150943 1.084225 3.384324 20 H 6.505592 5.772506 2.151866 3.386653 1.085292 21 H 7.260622 8.040100 3.402670 2.145603 3.855731 22 H 7.575235 6.816433 3.404233 3.859387 2.147828 23 H 7.918585 7.888672 3.882243 3.386476 3.384340 24 H 3.357180 1.090992 6.109204 6.983038 5.966980 25 H 3.521266 1.090020 6.355937 7.033021 6.032640 26 C 1.529531 2.459269 7.004899 7.444933 7.358629 27 C 2.449284 1.533378 7.283344 7.834744 7.348259 28 H 6.400081 6.468477 6.824530 6.411019 6.522115 29 H 3.211157 2.851547 6.874617 7.059948 6.767143 30 H 4.170967 4.448394 2.811399 2.828326 2.907520 31 H 2.180155 3.433932 7.938638 8.275601 8.361671 32 H 2.160491 2.763562 6.910161 7.484945 7.313488 33 H 2.751530 2.168963 7.747861 8.161204 7.774370 34 H 1.091714 3.216910 6.359716 6.422734 6.790625 35 H 1.089276 3.608944 5.672675 5.835293 6.362908 36 H 5.325913 5.159375 7.734449 7.609971 7.479352 37 H 5.943936 6.188532 4.531986 4.010887 4.329281 38 H 3.424620 2.182505 8.109509 8.761386 8.118158 39 O 6.534749 7.325385 2.836176 3.241755 4.048417 40 H 6.435601 7.442410 3.655558 3.987462 4.889842 41 H 6.390345 6.181534 2.710885 3.973074 3.080097 16 17 18 19 20 16 C 0.000000 17 C 2.406013 0.000000 18 C 1.390069 1.387881 0.000000 19 H 2.140965 3.860924 3.384510 0.000000 20 H 3.858051 2.139418 3.380744 4.287273 0.000000 21 H 1.082912 3.387233 2.147288 2.464315 4.940944 22 H 3.387773 1.082653 2.145785 4.943573 2.462133 23 H 2.147544 2.145012 1.083158 4.277967 4.273941 24 H 7.634667 6.713944 7.512750 7.384102 5.570508 25 H 7.380374 6.429393 7.099447 7.546204 5.796324 26 C 8.161423 8.081159 8.458985 7.476660 7.323979 27 C 8.395052 7.939875 8.444407 8.066644 7.203421 28 H 5.657241 5.780343 5.306608 6.950307 7.131507 29 H 7.143257 6.850608 7.040711 7.434247 6.930781 30 H 2.957769 3.032794 3.057439 3.428486 3.545615 31 H 8.975195 9.053335 9.343577 8.219808 8.375509 32 H 8.348612 8.193826 8.675393 7.484800 7.177502 33 H 8.571442 8.200771 8.590463 8.407350 7.725338 34 H 6.901112 7.243985 7.297003 6.415717 7.061377 35 H 6.634769 7.103623 7.227430 5.651143 6.592384 36 H 7.239130 7.098252 6.974429 8.068702 7.846736 37 H 3.187492 3.578942 2.919033 4.642812 5.127669 38 H 9.361955 8.759452 9.361080 9.007309 7.858117 39 O 4.595736 5.200654 5.421601 2.875764 4.336682 40 H 5.358351 6.064191 6.257460 3.461098 5.130972 41 H 5.115135 4.457883 5.310748 4.293233 2.683651 21 22 23 24 25 21 H 0.000000 22 H 4.282088 0.000000 23 H 2.473567 2.471432 0.000000 24 H 8.447872 6.915194 8.251778 0.000000 25 H 8.109107 6.508024 7.650576 1.755682 0.000000 26 C 8.700849 8.564022 9.193420 2.916314 3.404061 27 C 9.008245 8.238637 9.090751 2.168470 2.208829 28 H 5.667057 5.883436 5.028286 7.364986 5.961466 29 H 7.570136 7.070360 7.398104 3.929487 2.543710 30 H 3.614152 3.721553 3.759613 4.930271 4.504511 31 H 9.431088 9.560646 10.048331 3.919830 4.280022 32 H 8.958501 8.697932 9.495634 2.805520 3.825077 33 H 9.099485 8.467362 9.132184 3.042778 2.428428 34 H 7.241888 7.812979 7.903140 4.085155 3.801541 35 H 7.043892 7.813152 8.015391 4.087255 4.493665 36 H 7.434128 7.186944 6.970233 6.181863 4.597551 37 H 3.318354 3.965162 2.845991 6.866021 5.917411 38 H 10.018834 8.994469 10.018154 2.399767 2.720442 39 O 5.208667 6.137049 6.469327 7.136519 7.932823 40 H 5.894934 7.005812 7.303149 7.235605 8.155749 41 H 6.070021 5.062855 6.362068 5.727426 6.641723 26 27 28 29 30 26 C 0.000000 27 C 1.527394 0.000000 28 H 7.488762 7.071511 0.000000 29 H 3.658605 2.935610 4.273649 0.000000 30 H 5.446441 5.497280 4.277842 4.290530 0.000000 31 H 1.091089 2.186388 8.001146 4.133047 6.303766 32 H 1.093678 2.154888 8.303564 4.587298 5.775327 33 H 2.148552 1.092693 6.512747 2.246816 5.634399 34 H 2.170140 2.810712 5.761700 2.691102 4.273753 35 H 2.195896 3.417149 6.950831 4.203745 4.338432 36 H 6.031601 5.379646 2.474983 2.455644 4.942734 37 H 7.248967 7.105981 2.476986 4.938307 2.456435 38 H 2.185054 1.091167 8.014420 3.821952 6.478342 39 O 7.490197 8.214909 9.213022 8.575721 5.055992 40 H 7.314475 8.183920 9.711866 8.775668 5.570065 41 H 7.040690 7.353200 9.006972 7.953335 4.816646 31 32 33 34 35 31 H 0.000000 32 H 1.761065 0.000000 33 H 2.463660 3.048131 0.000000 34 H 2.459429 3.061475 2.671591 0.000000 35 H 2.642915 2.454018 3.799355 1.766330 0.000000 36 H 6.387931 6.986005 4.584940 4.570415 6.140791 37 H 7.955785 7.811777 6.902793 5.635552 6.221600 38 H 2.597257 2.473190 1.757553 3.834232 4.294430 39 O 8.282943 7.080755 8.882242 7.226911 5.911802 40 H 8.028407 6.833234 8.888465 7.169922 5.700258 41 H 8.020616 6.546747 8.130332 7.218182 6.131421 36 37 38 39 40 36 H 0.000000 37 H 4.283159 0.000000 38 H 6.202897 8.112158 0.000000 39 O 9.848285 7.001237 8.928337 0.000000 40 H 10.187398 7.600391 8.861004 0.959991 0.000000 41 H 9.398905 6.958019 7.896622 2.568318 3.110427 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3451624 0.2080079 0.1440160 Leave Link 202 at Sat Mar 3 18:15:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.6457283763 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027917891 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.6429365871 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 393.713 Ang**2 GePol: Cavity volume = 495.809 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146715961 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.6282649910 Hartrees. Leave Link 301 at Sat Mar 3 18:15:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41157 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 18:15:23 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:15:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000061 0.000011 Rot= 1.000000 -0.000011 -0.000020 -0.000067 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670990084 Leave Link 401 at Sat Mar 3 18:15:31 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 7.79D-15 for 1399 1117. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 4.87D-14 for 1225 1207. E= -1403.72576382131 DIIS: error= 9.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72576382131 IErMin= 1 ErrMin= 9.30D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.00D-03 OVMax= 8.04D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72578295240 Delta-E= -0.000019131097 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72578295240 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-01 0.110D+01 Coeff: -0.988D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.21D-04 DE=-1.91D-05 OVMax= 2.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.10D+00 E= -1403.72578377264 Delta-E= -0.000000820238 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72578377264 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.430D+00 0.622D+00 Coeff: -0.527D-01 0.430D+00 0.622D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=4.31D-05 DE=-8.20D-07 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.11D+00 8.42D-01 E= -1403.72578389676 Delta-E= -0.000000124117 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72578389676 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.882D-01 0.257D+00 0.829D+00 Coeff: 0.172D-02-0.882D-01 0.257D+00 0.829D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=1.89D-05 DE=-1.24D-07 OVMax= 3.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.12D+00 9.95D-01 9.44D-01 E= -1403.72578392106 Delta-E= -0.000000024305 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72578392106 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.566D-01 0.898D-01 0.361D+00 0.603D+00 Coeff: 0.286D-02-0.566D-01 0.898D-01 0.361D+00 0.603D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=2.54D-06 DE=-2.43D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.12D+00 1.01D+00 9.83D-01 8.93D-01 E= -1403.72578392250 Delta-E= -0.000000001440 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72578392250 IErMin= 6 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-03-0.103D-01 0.456D-03 0.250D-01 0.248D+00 0.736D+00 Coeff: 0.927D-03-0.103D-01 0.456D-03 0.250D-01 0.248D+00 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.32D-06 DE=-1.44D-09 OVMax= 4.51D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.12D+00 1.01D+00 9.90D-01 9.89D-01 CP: 9.70D-01 E= -1403.72578392277 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72578392277 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-04 0.307D-02-0.974D-02-0.333D-01 0.102D-01 0.249D+00 Coeff-Com: 0.781D+00 Coeff: -0.264D-04 0.307D-02-0.974D-02-0.333D-01 0.102D-01 0.249D+00 Coeff: 0.781D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.26D-07 DE=-2.68D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.12D+00 1.02D+00 9.94D-01 1.01D+00 CP: 1.05D+00 8.91D-01 E= -1403.72578392287 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72578392287 IErMin= 8 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.263D-02-0.533D-02-0.207D-01-0.192D-01 0.625D-01 Coeff-Com: 0.410D+00 0.570D+00 Coeff: -0.101D-03 0.263D-02-0.533D-02-0.207D-01-0.192D-01 0.625D-01 Coeff: 0.410D+00 0.570D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.56D-07 DE=-1.01D-10 OVMax= 4.33D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1403.72578392 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0035 KE= 1.398792792866D+03 PE=-6.868161234145D+03 EE= 2.282014392365D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 18:28:55 2018, MaxMem= 3087007744 cpu: 9580.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:28:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66009914D+02 Leave Link 801 at Sat Mar 3 18:28:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:28:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:28:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:28:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:28:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41157 LenP2D= 88783. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 378 Leave Link 701 at Sat Mar 3 18:29:16 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:29:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:33:10 2018, MaxMem= 3087007744 cpu: 2797.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.55928121D+00-3.86871819D-01 5.31767820D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000191219 -0.000119873 0.000152876 2 6 -0.000021735 -0.000023522 0.000057300 3 6 0.000003380 -0.000006494 0.000021527 4 6 0.000007806 -0.000019329 0.000087498 5 6 0.000046947 0.000019594 0.000017080 6 6 0.000050727 0.000009133 0.000082722 7 6 0.000074743 0.000026238 0.000049799 8 8 0.000116707 0.000091310 -0.000064653 9 14 -0.000031706 0.000030358 -0.000118393 10 1 -0.000125803 -0.000021192 -0.000055280 11 6 0.000015211 0.000004018 0.000037814 12 6 -0.000141335 0.000053547 0.000013708 13 6 0.000037705 -0.000011788 -0.000043085 14 6 0.000025929 -0.000014901 -0.000047251 15 6 0.000065304 -0.000036883 -0.000038328 16 6 0.000048197 -0.000024396 -0.000042249 17 6 0.000088836 -0.000045767 -0.000034051 18 6 0.000073975 -0.000051969 -0.000041021 19 1 0.000001228 0.000003914 -0.000002201 20 1 0.000004938 -0.000004188 -0.000002866 21 1 0.000003161 -0.000001161 -0.000002937 22 1 0.000004497 -0.000012118 -0.000005727 23 1 0.000006234 -0.000005666 -0.000004392 24 1 -0.000014463 0.000000955 0.000005543 25 1 -0.000013722 0.000003933 -0.000000935 26 6 -0.000033756 0.000054573 0.000008263 27 6 -0.000097749 0.000099090 -0.000024437 28 1 0.000009061 0.000003854 0.000001345 29 1 -0.000002654 -0.000000868 0.000001097 30 1 0.000000330 -0.000003514 0.000008645 31 1 0.000001692 0.000006668 -0.000000985 32 1 -0.000011098 0.000002730 -0.000001405 33 1 0.000006457 0.000005910 0.000005587 34 1 0.000022426 -0.000010074 0.000023443 35 1 -0.000017645 -0.000021998 0.000001164 36 1 0.000004251 0.000003091 -0.000001061 37 1 0.000008368 0.000000354 0.000006436 38 1 -0.000001935 0.000019440 -0.000017601 39 8 -0.000018212 0.000004900 -0.000029468 40 1 0.000000517 -0.000008512 -0.000002890 41 1 -0.000005597 0.000000600 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191219 RMS 0.000046277 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:33:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 300 Point Number: 240 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.595252 -0.384675 -1.015058 2 6 1.769383 -0.454266 0.807157 3 6 2.975949 -0.749016 1.445616 4 6 0.639931 -0.213601 1.586701 5 6 3.049841 -0.807617 2.827879 6 6 0.710655 -0.281517 2.973364 7 6 1.913258 -0.576848 3.595018 8 8 -1.459603 -0.203956 -2.415204 9 14 -2.690659 0.736824 -1.897932 10 1 -0.579319 -0.105649 -2.013728 11 6 2.094605 -2.101474 -1.551323 12 6 3.208820 0.353844 -1.597531 13 6 -2.653091 1.035895 -0.062291 14 6 -3.119297 0.074497 0.839320 15 6 -2.107226 2.214388 0.450206 16 6 -3.039698 0.283945 2.208743 17 6 -2.021417 2.428907 1.819971 18 6 -2.490470 1.462948 2.699247 19 1 -3.555252 -0.844482 0.463869 20 1 -1.746067 2.980147 -0.228791 21 1 -3.408223 -0.468451 2.894884 22 1 -1.594358 3.347919 2.200989 23 1 -2.431711 1.629853 3.767854 24 1 2.977031 1.015153 -2.433717 25 1 3.657620 0.967019 -0.816033 26 6 3.181516 -1.888862 -2.606256 27 6 4.104909 -0.799661 -2.064112 28 1 1.969659 -0.625925 4.675086 29 1 3.867938 -0.935967 0.858741 30 1 -0.304467 0.031293 1.111894 31 1 3.718162 -2.814581 -2.819636 32 1 2.727860 -1.550117 -3.541980 33 1 4.673652 -1.200992 -1.221828 34 1 2.491472 -2.649197 -0.694389 35 1 1.233527 -2.647698 -1.934346 36 1 3.992707 -1.034852 3.309219 37 1 -0.178866 -0.096960 3.561761 38 1 4.827118 -0.465989 -2.810919 39 8 -4.074911 -0.065656 -2.255213 40 1 -4.029137 -0.713538 -2.962133 41 1 -2.654360 2.049789 -2.576433 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11639 NET REACTION COORDINATE UP TO THIS POINT = 27.85191 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. Point Number241 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:33:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.592263 -0.386659 -1.012703 2 6 0 1.768595 -0.455248 0.809319 3 6 0 2.976081 -0.749261 1.446383 4 6 0 0.640100 -0.214362 1.590136 5 6 0 3.051797 -0.806882 2.828581 6 6 0 0.712665 -0.281230 2.976753 7 6 0 1.916151 -0.575827 3.597038 8 8 0 -1.459821 -0.201986 -2.418752 9 14 0 -2.691203 0.737386 -1.899820 10 1 0 -0.580748 -0.106851 -2.014315 11 6 0 2.095473 -2.102273 -1.549044 12 6 0 3.203384 0.355826 -1.596952 13 6 0 -2.651722 1.035327 -0.064004 14 6 0 -3.118303 0.073954 0.837426 15 6 0 -2.104585 2.213134 0.448743 16 6 0 -3.037903 0.282764 2.206914 17 6 0 -2.017972 2.427008 1.818544 18 6 0 -2.487494 1.461103 2.697644 19 1 0 -3.555306 -0.844451 0.461789 20 1 0 -1.743140 2.978894 -0.230101 21 1 0 -3.406778 -0.469592 2.892911 22 1 0 -1.590004 3.345506 2.199744 23 1 0 -2.428220 1.627580 3.766285 24 1 0 2.969021 1.017155 -2.432392 25 1 0 3.651846 0.969485 -0.815652 26 6 0 3.179847 -1.886795 -2.606068 27 6 0 4.101505 -0.795366 -2.065439 28 1 0 1.973982 -0.624133 4.677063 29 1 0 3.867346 -0.936374 0.858440 30 1 0 -0.304939 0.029889 1.116298 31 1 0 3.718456 -2.811121 -2.820575 32 1 0 2.723537 -1.549054 -3.540909 33 1 0 4.672948 -1.195446 -1.224298 34 1 0 2.495857 -2.648419 -0.692535 35 1 0 1.235223 -2.651416 -1.930115 36 1 0 3.995333 -1.033565 3.308865 37 1 0 -0.176120 -0.096518 3.566207 38 1 0 4.821436 -0.459635 -2.813629 39 8 0 -4.075363 -0.065647 -2.256356 40 1 0 -4.028841 -0.715581 -2.961402 41 1 0 -2.656803 2.050717 -2.577626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831820 0.000000 3 C 2.844914 1.396538 0.000000 4 C 2.776881 1.393270 2.400748 0.000000 5 C 4.130652 2.418196 1.385469 2.775087 0.000000 6 C 4.086633 2.417238 2.772028 1.390124 2.402041 7 C 4.624975 2.794224 2.403924 2.405539 1.390541 8 O 3.365456 4.572445 5.908977 4.525594 6.946589 9 Si 4.516473 5.352720 6.747244 4.917641 7.597670 10 H 2.409044 3.689675 5.004014 3.807111 6.094183 11 C 1.866605 2.895069 3.402748 3.941671 4.664354 12 C 1.867711 2.916608 3.245731 4.129536 4.578232 13 C 4.575313 4.745915 6.094112 3.890243 6.655142 14 C 5.081788 4.915548 6.179808 3.843864 6.542989 15 C 4.749887 4.717181 5.965253 3.837813 6.432138 16 C 5.679128 5.059679 6.149105 3.762347 6.217575 17 C 5.382052 4.864568 5.930241 3.754245 6.097604 18 C 5.815954 5.035123 6.025116 3.716934 5.987040 19 H 5.374120 5.349409 6.605870 4.389944 7.018328 20 H 4.802533 5.020558 6.243460 4.380637 6.832207 21 H 6.344376 5.579072 6.550691 4.259059 6.467696 22 H 5.863079 5.259201 6.179305 4.244720 6.259718 23 H 6.562025 5.540313 6.343327 4.188432 6.069307 24 H 2.425216 3.757351 4.262062 4.808455 5.568824 25 H 2.473831 2.866537 2.920197 4.032360 4.098289 26 C 2.703635 3.963058 4.214007 5.182227 5.542383 27 C 2.751652 3.717847 3.688034 5.067752 5.005342 28 H 5.707499 3.876873 3.384842 3.387665 2.147549 29 H 2.996559 2.153753 1.083993 3.387004 2.136198 30 H 2.881932 2.151543 3.388381 1.085025 3.860023 31 H 3.696906 4.746392 4.796803 5.972755 6.031117 32 H 3.003792 4.586154 5.057324 5.696466 6.420979 33 H 3.192105 3.621983 3.195462 5.014721 4.382344 34 H 2.456531 2.755808 2.900411 3.818253 4.012304 35 H 2.469463 3.551357 4.248472 4.322681 5.417327 36 H 4.986901 3.397137 2.142088 3.857812 1.082736 37 H 4.917090 3.392791 3.854361 2.141252 3.386467 38 H 3.698137 4.737680 4.651550 6.077571 5.923406 39 O 5.811343 6.610749 7.993777 6.087134 8.786491 40 H 5.958392 6.920721 8.276391 6.539628 9.147004 41 H 5.142407 6.110270 7.467390 5.776711 8.365468 6 7 8 9 10 6 C 0.000000 7 C 1.385611 0.000000 8 O 5.816997 6.908449 0.000000 9 Si 6.033644 7.291617 1.633405 0.000000 10 H 5.158884 6.159685 0.972311 2.275932 0.000000 11 C 5.070621 5.370694 4.124027 5.576645 3.370511 12 C 5.246742 5.431618 4.767808 5.914683 3.835091 13 C 4.722142 6.071615 2.914860 1.860255 3.065488 14 C 4.402180 5.777836 3.664614 2.848696 3.821557 15 C 4.533165 5.818623 3.804083 2.835084 3.710938 16 C 3.870078 5.216538 4.911426 4.146341 4.899814 17 C 4.016514 5.259028 5.017750 4.139359 4.814235 18 C 3.654401 4.934580 5.477178 4.658534 5.319466 19 H 4.985764 6.311798 3.619576 2.970871 3.939942 20 H 5.190693 6.377573 3.871493 2.951465 3.749186 21 H 4.124600 5.370349 5.663569 4.993907 5.674406 22 H 4.365689 5.442646 5.825131 4.982104 5.540366 23 H 3.759265 4.874136 6.522253 5.741633 6.311635 24 H 6.002982 6.324567 4.593597 5.692103 3.746870 25 H 4.958368 4.987230 5.483741 6.439221 4.528813 26 C 6.311317 6.464835 4.939655 6.469493 4.202434 27 C 6.096907 6.073517 5.604041 6.965460 4.732880 28 H 2.144658 1.082651 7.894289 8.177596 7.181139 29 H 3.855966 3.381875 6.297461 7.309174 5.359699 30 H 2.143270 3.384406 3.726137 3.910469 3.145712 31 H 7.003153 7.030690 5.812366 7.383997 5.142595 32 H 6.937644 7.249092 4.535891 6.102490 3.915193 33 H 5.845380 5.588304 6.326496 7.643487 5.423144 34 H 4.716676 4.799181 4.961073 6.310848 4.203828 35 H 5.474322 5.943160 3.674471 5.186687 3.127244 36 H 3.384112 2.148387 7.953353 8.658893 7.080647 37 H 1.082365 2.146691 6.121989 6.074413 5.595182 38 H 7.102278 7.039235 6.298928 7.662091 5.472380 39 O 7.096275 8.391706 2.624123 1.639475 3.503229 40 H 7.611323 8.852999 2.675465 2.242174 3.627241 41 H 6.902349 8.120166 2.555910 1.478325 3.046707 11 12 13 14 15 11 C 0.000000 12 C 2.696667 0.000000 13 C 5.880965 6.090478 0.000000 14 C 6.133079 6.780072 1.398038 0.000000 15 C 6.344634 5.984062 1.396244 2.398914 0.000000 16 C 6.793171 7.309473 2.423335 1.387647 2.772828 17 C 6.983944 6.574038 2.425366 2.776722 1.389100 18 C 7.192746 7.214658 2.799099 2.404686 2.402026 19 H 6.128366 7.166518 2.150927 1.084225 3.384315 20 H 6.503293 5.763408 2.151874 3.386645 1.085292 21 H 7.257505 8.033332 3.402680 2.145618 3.855733 22 H 7.570631 6.806589 3.404222 3.859361 2.147805 23 H 7.913806 7.880142 3.882245 3.386470 3.384331 24 H 3.357711 1.090982 6.099373 6.974012 5.955903 25 H 3.520775 1.090011 6.348566 7.026348 6.023442 26 C 1.529574 2.459313 7.000578 7.441027 7.352993 27 C 2.449251 1.533409 7.277586 7.829940 7.340826 28 H 6.400318 6.467999 6.828518 6.415723 6.524070 29 H 3.208557 2.852994 6.872900 7.058363 6.763964 30 H 4.172786 4.447054 2.812723 2.827495 2.907045 31 H 2.180213 3.433964 7.935554 8.273204 8.356996 32 H 2.160565 2.763655 6.903716 7.478707 7.306307 33 H 2.751577 2.169086 7.744252 8.158779 7.768683 34 H 1.091875 3.216217 6.361023 6.424242 6.789792 35 H 1.089405 3.609455 5.672988 5.834390 6.362164 36 H 5.324555 5.159906 7.735625 7.611729 7.478659 37 H 5.945502 6.187396 4.537413 4.016435 4.332673 38 H 3.424661 2.182515 8.102064 8.755248 8.109039 39 O 6.536616 7.320698 2.836425 3.241441 4.048996 40 H 6.436218 7.437387 3.654731 3.985416 4.889706 41 H 6.394485 6.178687 2.710966 3.972801 3.080621 16 17 18 19 20 16 C 0.000000 17 C 2.406007 0.000000 18 C 1.390053 1.387891 0.000000 19 H 2.140977 3.860910 3.384502 0.000000 20 H 3.858052 2.139406 3.380746 4.287263 0.000000 21 H 1.082913 3.387231 2.147275 2.464333 4.940946 22 H 3.387750 1.082640 2.145780 4.943546 2.462114 23 H 2.147528 2.145014 1.083153 4.277961 4.273931 24 H 7.625328 6.702853 7.502527 7.376226 5.559044 25 H 7.372939 6.419518 7.090588 7.540906 5.786750 26 C 8.156727 8.074863 8.453197 7.473990 7.318194 27 C 8.389666 7.932025 8.437625 8.063253 7.195372 28 H 5.660662 5.780683 5.307643 6.956300 7.132956 29 H 7.140528 6.846248 7.036658 7.433811 6.927611 30 H 2.953385 3.028830 3.051651 3.428956 3.546525 31 H 8.971965 9.047985 9.338975 8.218839 8.370416 32 H 8.341895 8.186251 8.668069 7.479433 7.170423 33 H 8.568287 8.194479 8.585500 8.406561 7.718791 34 H 6.900807 7.241556 7.294880 6.418983 7.060424 35 H 6.632045 7.101135 7.224098 5.651150 6.592502 36 H 7.239711 7.096228 6.973091 8.071788 7.845647 37 H 3.190821 3.579795 2.919424 4.649271 5.130854 38 H 9.355544 8.750271 9.353278 9.002569 7.848041 39 O 4.595486 5.201057 5.421661 2.874944 4.337534 40 H 5.356318 6.063609 6.256078 3.458190 5.131626 41 H 5.114950 4.458251 5.310817 4.292709 2.684616 21 22 23 24 25 21 H 0.000000 22 H 4.282069 0.000000 23 H 2.473557 2.471422 0.000000 24 H 8.439199 6.903811 8.241749 0.000000 25 H 8.102380 6.497314 7.641626 1.755668 0.000000 26 C 8.696601 8.557119 9.187390 2.916769 3.403925 27 C 9.003647 8.229938 9.083885 2.168503 2.208813 28 H 5.670949 5.881933 5.027834 7.363985 5.960266 29 H 7.567683 7.065144 7.393482 3.931010 2.545844 30 H 3.609327 3.717333 3.752782 4.928154 4.502379 31 H 9.428448 9.554445 10.043427 3.920209 4.279852 32 H 8.952096 8.690135 9.488239 2.806154 3.825156 33 H 9.097266 8.459839 9.126992 3.042772 2.428285 34 H 7.241810 7.809397 7.900112 4.085024 3.800091 35 H 7.040604 7.810296 8.011216 4.088613 4.493664 36 H 7.435208 7.183480 6.967995 6.182297 4.598025 37 H 3.321094 3.964066 2.843326 6.864064 5.915267 38 H 10.013401 8.984407 10.010457 2.399519 2.720705 39 O 5.208178 6.137573 6.469335 7.129291 7.928234 40 H 5.892406 7.005555 7.301655 7.228576 8.150868 41 H 6.069694 5.063379 6.362114 5.721821 6.638725 26 27 28 29 30 26 C 0.000000 27 C 1.527400 0.000000 28 H 7.489487 7.072270 0.000000 29 H 3.657700 2.936628 4.273664 0.000000 30 H 5.447331 5.497385 4.277882 4.290468 0.000000 31 H 1.091096 2.186373 8.002542 4.131828 6.305396 32 H 1.093717 2.154960 8.303757 4.586714 5.775318 33 H 2.148628 1.092763 6.514360 2.248091 5.635530 34 H 2.170143 2.810120 5.762176 2.686560 4.276642 35 H 2.196161 3.417427 6.950571 4.200652 4.340752 36 H 6.031538 5.380628 2.474966 2.455689 4.942734 37 H 7.250144 7.106469 2.476957 4.938317 2.456549 38 H 2.185104 1.091240 8.015330 3.823828 6.477938 39 O 7.488455 8.211583 9.218393 8.575940 5.059646 40 H 7.311853 8.179954 9.715369 8.774378 5.572325 41 H 7.040689 7.351003 9.012741 7.955739 4.822870 31 32 33 34 35 31 H 0.000000 32 H 1.761124 0.000000 33 H 2.463649 3.048267 0.000000 34 H 2.459629 3.061646 2.670885 0.000000 35 H 2.642890 2.454575 3.799471 1.766581 0.000000 36 H 6.387989 6.985886 4.586386 4.568083 6.138612 37 H 7.957875 7.812104 6.904350 5.638133 6.223259 38 H 2.597326 2.473247 1.757680 3.833814 4.294814 39 O 8.282486 7.076412 8.881134 7.231679 5.915654 40 H 8.026938 6.828258 8.886447 7.173236 5.702753 41 H 8.021248 6.544793 8.129842 7.223943 6.138175 36 37 38 39 40 36 H 0.000000 37 H 4.283141 0.000000 38 H 6.204577 8.112319 0.000000 39 O 9.851126 7.007660 8.922937 0.000000 40 H 10.188461 7.605024 8.855210 0.960036 0.000000 41 H 9.402897 6.964990 7.891870 2.567981 3.111620 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449720 0.2081880 0.1440670 Leave Link 202 at Sat Mar 3 18:33:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.7654813012 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027924191 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.7626888821 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 393.732 Ang**2 GePol: Cavity volume = 495.815 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146722739 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.7480166082 Hartrees. Leave Link 301 at Sat Mar 3 18:33:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41163 LenP2D= 88799. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 18:33:14 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:33:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000060 0.000012 Rot= 1.000000 -0.000011 -0.000021 -0.000071 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18668137234 Leave Link 401 at Sat Mar 3 18:33:21 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1944 126. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-14 for 1226 1208. E= -1403.72577739335 DIIS: error= 9.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72577739335 IErMin= 1 ErrMin= 9.60D-05 ErrMax= 9.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=9.38D-04 OVMax= 8.10D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.72579765700 Delta-E= -0.000020263651 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72579765700 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=9.77D-05 DE=-2.03D-05 OVMax= 2.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.11D+00 E= -1403.72579856134 Delta-E= -0.000000904341 Rises=F Damp=F DIIS: error= 9.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72579856134 IErMin= 3 ErrMin= 9.39D-06 ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01 0.232D+00 0.802D+00 Coeff: -0.339D-01 0.232D+00 0.802D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=2.89D-05 DE=-9.04D-07 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1403.72579860900 Delta-E= -0.000000047666 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72579860900 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 5.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.912D-01 0.419D+00 0.670D+00 Coeff: 0.249D-02-0.912D-01 0.419D+00 0.670D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=1.84D-05 DE=-4.77D-08 OVMax= 3.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.12D+00 1.14D+00 7.96D-01 E= -1403.72579863812 Delta-E= -0.000000029111 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72579863812 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-10 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.484D-01 0.133D+00 0.265D+00 0.648D+00 Coeff: 0.261D-02-0.484D-01 0.133D+00 0.265D+00 0.648D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=2.68D-06 DE=-2.91D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.82D-08 CP: 1.00D+00 1.12D+00 1.16D+00 8.40D-01 9.34D-01 E= -1403.72579863898 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72579863898 IErMin= 6 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 9.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-03-0.856D-02-0.851D-03 0.185D-01 0.303D+00 0.687D+00 Coeff: 0.832D-03-0.856D-02-0.851D-03 0.185D-01 0.303D+00 0.687D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.07D-06 DE=-8.65D-10 OVMax= 4.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.12D+00 1.16D+00 8.45D-01 1.04D+00 CP: 9.02D-01 E= -1403.72579863929 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72579863929 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.398D-02-0.179D-01-0.313D-01 0.203D-02 0.205D+00 Coeff-Com: 0.838D+00 Coeff: -0.109D-03 0.398D-02-0.179D-01-0.313D-01 0.203D-02 0.205D+00 Coeff: 0.838D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.42D-09 MaxDP=7.71D-07 DE=-3.08D-10 OVMax= 1.64D-06 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72579864 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 KE= 1.398792584872D+03 PE=-6.868399382360D+03 EE= 2.282132982240D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 18:45:18 2018, MaxMem= 3087007744 cpu: 8525.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:45:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66207273D+02 Leave Link 801 at Sat Mar 3 18:45:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:45:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:45:19 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:45:19 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:45:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41163 LenP2D= 88799. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 18:45:39 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:45:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:49:33 2018, MaxMem= 3087007744 cpu: 2801.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56012861D+00-3.88443721D-01 5.34803251D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000184576 -0.000137058 0.000154684 2 6 -0.000019962 -0.000023162 0.000053267 3 6 0.000003978 -0.000003441 0.000018970 4 6 0.000006112 -0.000018817 0.000084348 5 6 0.000047344 0.000020532 0.000017154 6 6 0.000050842 0.000007402 0.000083249 7 6 0.000073408 0.000025570 0.000048288 8 8 -0.000041242 0.000068151 -0.000158068 9 14 -0.000035922 0.000029607 -0.000097920 10 1 0.000032581 -0.000006281 0.000027720 11 6 0.000026451 -0.000066438 0.000076343 12 6 -0.000127997 0.000046492 0.000009378 13 6 0.000033387 -0.000010206 -0.000037719 14 6 0.000022700 -0.000014417 -0.000047232 15 6 0.000060994 -0.000035669 -0.000038140 16 6 0.000043867 -0.000025618 -0.000040978 17 6 0.000081464 -0.000048478 -0.000032734 18 6 0.000070618 -0.000048240 -0.000041306 19 1 0.000001959 0.000004774 -0.000002806 20 1 0.000005730 -0.000003200 -0.000002866 21 1 0.000003466 -0.000000966 -0.000003872 22 1 0.000009779 -0.000005213 -0.000001685 23 1 0.000007361 -0.000004801 -0.000000470 24 1 -0.000015833 0.000002673 0.000003347 25 1 -0.000009776 0.000006920 0.000002051 26 6 -0.000053471 0.000042822 -0.000001014 27 6 -0.000065799 0.000110986 -0.000033882 28 1 0.000008878 0.000003556 0.000002679 29 1 -0.000003787 0.000000520 0.000001172 30 1 -0.000000963 -0.000002595 0.000007646 31 1 -0.000003890 0.000010266 -0.000003314 32 1 -0.000000232 -0.000004752 0.000019076 33 1 -0.000019190 0.000021717 -0.000025127 34 1 -0.000027304 0.000032630 -0.000049890 35 1 0.000056441 0.000028036 0.000023129 36 1 0.000004695 0.000002645 -0.000000970 37 1 0.000005972 0.000001323 0.000008652 38 1 -0.000030967 -0.000002345 0.000018481 39 8 -0.000012482 -0.000030577 -0.000066413 40 1 -0.000000675 0.000023551 0.000030919 41 1 -0.000003960 0.000002102 -0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184576 RMS 0.000046149 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:49:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 300 Point Number: 241 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.592263 -0.386659 -1.012703 2 6 1.768595 -0.455248 0.809319 3 6 2.976081 -0.749261 1.446383 4 6 0.640100 -0.214362 1.590136 5 6 3.051797 -0.806882 2.828581 6 6 0.712665 -0.281230 2.976753 7 6 1.916151 -0.575827 3.597038 8 8 -1.459821 -0.201986 -2.418752 9 14 -2.691203 0.737386 -1.899820 10 1 -0.580748 -0.106851 -2.014315 11 6 2.095473 -2.102273 -1.549044 12 6 3.203384 0.355826 -1.596952 13 6 -2.651722 1.035327 -0.064004 14 6 -3.118303 0.073954 0.837426 15 6 -2.104585 2.213134 0.448743 16 6 -3.037903 0.282764 2.206914 17 6 -2.017972 2.427008 1.818544 18 6 -2.487494 1.461103 2.697644 19 1 -3.555306 -0.844451 0.461789 20 1 -1.743140 2.978894 -0.230101 21 1 -3.406778 -0.469592 2.892911 22 1 -1.590004 3.345506 2.199744 23 1 -2.428220 1.627580 3.766285 24 1 2.969021 1.017155 -2.432392 25 1 3.651846 0.969485 -0.815652 26 6 3.179847 -1.886795 -2.606068 27 6 4.101505 -0.795366 -2.065439 28 1 1.973982 -0.624133 4.677063 29 1 3.867346 -0.936374 0.858440 30 1 -0.304939 0.029889 1.116298 31 1 3.718456 -2.811121 -2.820575 32 1 2.723537 -1.549054 -3.540909 33 1 4.672948 -1.195446 -1.224298 34 1 2.495857 -2.648419 -0.692535 35 1 1.235223 -2.651416 -1.930115 36 1 3.995333 -1.033565 3.308865 37 1 -0.176120 -0.096518 3.566207 38 1 4.821436 -0.459635 -2.813629 39 8 -4.075363 -0.065647 -2.256356 40 1 -4.028841 -0.715581 -2.961402 41 1 -2.656803 2.050717 -2.577626 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11636 NET REACTION COORDINATE UP TO THIS POINT = 27.96827 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. Point Number242 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:49:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.589291 -0.388651 -1.010306 2 6 0 1.767881 -0.456295 0.811504 3 6 0 2.976302 -0.749436 1.447193 4 6 0 0.640330 -0.215160 1.593603 5 6 0 3.053846 -0.806026 2.829333 6 6 0 0.714749 -0.280893 2.980189 7 6 0 1.919131 -0.574710 3.599108 8 8 0 -1.460009 -0.199761 -2.422745 9 14 0 -2.691805 0.737902 -1.901685 10 1 0 -0.582169 -0.108338 -2.014201 11 6 0 2.096011 -2.102953 -1.547293 12 6 0 3.197899 0.357841 -1.596521 13 6 0 -2.650374 1.034702 -0.065676 14 6 0 -3.117381 0.073389 0.835579 15 6 0 -2.101931 2.211826 0.447306 16 6 0 -3.036167 0.281580 2.205133 17 6 0 -2.014483 2.425068 1.817148 18 6 0 -2.484502 1.459235 2.696083 19 1 0 -3.555446 -0.844433 0.459748 20 1 0 -1.740128 2.977552 -0.231390 21 1 0 -3.405388 -0.470736 2.890984 22 1 0 -1.585432 3.343005 2.198540 23 1 0 -2.424604 1.625257 3.764769 24 1 0 2.960862 1.018868 -2.431459 25 1 0 3.645962 0.972313 -0.815615 26 6 0 3.178371 -1.884846 -2.605717 27 6 0 4.098073 -0.791140 -2.066378 28 1 0 1.978407 -0.622191 4.679098 29 1 0 3.866857 -0.936634 0.858199 30 1 0 -0.305359 0.028441 1.120737 31 1 0 3.718923 -2.807824 -2.821067 32 1 0 2.719891 -1.548217 -3.539839 33 1 0 4.671559 -1.189833 -1.226071 34 1 0 2.498262 -2.648343 -0.691511 35 1 0 1.236752 -2.653735 -1.927580 36 1 0 3.998068 -1.032092 3.308560 37 1 0 -0.173286 -0.095965 3.570725 38 1 0 4.816131 -0.453746 -2.815467 39 8 0 -4.075816 -0.065827 -2.257417 40 1 0 -4.028700 -0.717176 -2.961042 41 1 0 -2.659537 2.051636 -2.578782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831792 0.000000 3 C 2.844867 1.396537 0.000000 4 C 2.776863 1.393268 2.400761 0.000000 5 C 4.130612 2.418193 1.385470 2.775106 0.000000 6 C 4.086623 2.417240 2.772045 1.390136 2.402061 7 C 4.624944 2.794215 2.403930 2.405547 1.390553 8 O 3.365842 4.576619 5.912649 4.532407 6.951746 9 Si 4.515691 5.355025 6.749415 4.922245 7.601234 10 H 2.408655 3.691668 5.005494 3.810796 6.096491 11 C 1.866534 2.895354 3.402039 3.943095 4.664153 12 C 1.867758 2.916565 3.246438 4.128726 4.578594 13 C 4.570889 4.744838 6.093555 3.891542 6.656387 14 C 5.076764 4.913952 6.179327 3.844249 6.544652 15 C 4.744707 4.714548 5.962995 3.837220 6.431448 16 C 5.673017 5.056237 6.147134 3.759967 6.217779 17 C 5.375752 4.860026 5.926405 3.750841 6.095281 18 C 5.809286 5.030274 6.021490 3.712633 5.985187 19 H 5.370020 5.349036 6.606648 4.391600 7.021335 20 H 4.798236 5.018472 6.241217 4.380706 6.831228 21 H 6.338267 5.575586 6.548907 4.256331 6.468224 22 H 5.856691 5.253881 6.174303 4.240343 6.255818 23 H 6.555038 5.534579 6.338778 4.182692 6.066267 24 H 2.425282 3.757142 4.262755 4.807163 5.569095 25 H 2.473868 2.866292 2.921158 4.030912 4.098627 26 C 2.703536 3.963286 4.213795 5.183029 5.542485 27 C 2.751594 3.718080 3.688535 5.067859 5.005859 28 H 5.707475 3.876871 3.384848 3.387684 2.147555 29 H 2.996482 2.153743 1.083995 3.387007 2.136215 30 H 2.881842 2.151492 3.388358 1.085022 3.860038 31 H 3.696834 4.746769 4.796508 5.974023 6.031297 32 H 3.003562 4.586153 5.057102 5.696827 6.420960 33 H 3.191994 3.622311 3.195964 5.015113 4.382991 34 H 2.456433 2.756371 2.899729 3.820214 4.012375 35 H 2.469064 3.551537 4.247526 4.324477 5.417018 36 H 4.986866 3.397142 2.142099 3.857831 1.082737 37 H 4.917133 3.392826 3.854390 2.141306 3.386478 38 H 3.698018 4.737800 4.652168 6.077346 5.923978 39 O 5.809729 6.612075 7.995238 6.090541 8.789483 40 H 5.956100 6.921019 8.276692 6.541916 9.148705 41 H 5.144673 6.114391 7.471088 5.782412 8.369988 6 7 8 9 10 6 C 0.000000 7 C 1.385614 0.000000 8 O 5.824762 6.915337 0.000000 9 Si 6.039474 7.296739 1.633413 0.000000 10 H 5.162916 6.163054 0.972558 2.275818 0.000000 11 C 5.072069 5.371430 4.127207 5.578462 3.371816 12 C 5.245978 5.431340 4.763368 5.909839 3.831540 13 C 4.725689 6.074638 2.914901 1.860305 3.062803 14 C 4.405688 5.781312 3.665811 2.848737 3.818582 15 C 4.534626 5.819586 3.803290 2.835166 3.708349 16 C 3.871235 5.218369 4.912557 4.146416 4.896623 17 C 4.015420 5.258076 5.017357 4.139446 4.811331 18 C 3.652940 4.934002 5.477615 4.658623 5.316289 19 H 4.990467 6.316591 3.621494 2.970862 3.937338 20 H 5.192121 6.378201 3.869861 2.951543 3.747265 21 H 4.125473 5.372407 5.665125 4.993964 5.671219 22 H 4.362849 5.439857 5.824363 4.982215 5.537643 23 H 3.755597 4.871892 6.522765 5.741733 6.308439 24 H 6.001694 6.323957 4.585764 5.684386 3.741359 25 H 4.956881 4.986483 5.479742 6.434423 4.525650 26 C 6.312246 6.465447 4.938376 6.467877 4.200897 27 C 6.097136 6.073908 5.600803 6.961863 4.730075 28 H 2.144670 1.082658 7.901730 8.183364 7.184765 29 H 3.855985 3.381894 6.299451 7.310067 5.360093 30 H 2.143331 3.384445 3.733840 3.915800 3.150106 31 H 7.004642 7.031692 5.812227 7.383419 5.141756 32 H 6.938117 7.249379 4.531864 6.098881 3.912087 33 H 5.845951 5.588971 6.325220 7.641450 5.421480 34 H 4.718804 4.800495 4.965947 6.314109 4.205971 35 H 5.476226 5.944095 3.679633 5.190129 3.129701 36 H 3.384127 2.148394 7.958093 8.662213 7.082632 37 H 1.082376 2.146674 6.130915 6.081574 5.599887 38 H 7.102171 7.039461 6.293542 7.656639 5.468361 39 O 7.101287 8.396263 2.624447 1.639516 3.502361 40 H 7.615043 8.856216 2.675006 2.242048 3.625709 41 H 6.908593 8.125775 2.555779 1.478310 3.049540 11 12 13 14 15 11 C 0.000000 12 C 2.696682 0.000000 13 C 5.879476 6.083086 0.000000 14 C 6.131395 6.773388 1.398026 0.000000 15 C 6.341804 5.975173 1.396267 2.398918 0.000000 16 C 6.790136 7.302189 2.423344 1.387666 2.772832 17 C 6.979871 6.564716 2.425387 2.776735 1.389096 18 C 7.188639 7.206192 2.799117 2.404700 2.402031 19 H 6.127891 7.161101 2.150899 1.084227 3.384313 20 H 6.500700 5.754179 2.151901 3.386652 1.085296 21 H 7.254504 8.026683 3.402678 2.145625 3.855735 22 H 7.565894 6.796613 3.404268 3.859393 2.147826 23 H 7.909078 7.871614 3.882272 3.386501 3.384338 24 H 3.357898 1.090993 6.089594 6.965091 5.944940 25 H 3.520648 1.090023 6.341148 7.019780 6.014121 26 C 1.529489 2.459371 6.996416 7.437317 7.347467 27 C 2.449194 1.533374 7.271729 7.825058 7.333244 28 H 6.401128 6.467690 6.832554 6.420555 6.526016 29 H 3.206648 2.854614 6.871246 7.056928 6.760775 30 H 4.174662 4.445763 2.814113 2.826800 2.906605 31 H 2.180180 3.434009 7.932536 8.270882 8.352335 32 H 2.160370 2.763700 6.897900 7.473127 7.299673 33 H 2.751440 2.168918 7.739883 8.155594 7.762194 34 H 1.091613 3.216470 6.361206 6.424583 6.788220 35 H 1.089176 3.609057 5.672830 5.833586 6.360863 36 H 5.323897 5.160620 7.736853 7.613629 7.477953 37 H 5.947422 6.186377 4.542883 4.022114 4.336049 38 H 3.424500 2.182470 8.094784 8.749206 8.100034 39 O 6.538013 7.315957 2.836684 3.241081 4.049624 40 H 6.436703 7.432451 3.654040 3.983696 4.889615 41 H 6.398423 6.176029 2.711078 3.972523 3.081200 16 17 18 19 20 16 C 0.000000 17 C 2.406016 0.000000 18 C 1.390050 1.387904 0.000000 19 H 2.141010 3.860925 3.384524 0.000000 20 H 3.858060 2.139397 3.380751 4.287262 0.000000 21 H 1.082910 3.387244 2.147278 2.464361 4.940951 22 H 3.387772 1.082660 2.145802 4.943581 2.462122 23 H 2.147543 2.145023 1.083162 4.278006 4.273932 24 H 7.616162 6.691944 7.492503 7.368394 5.547617 25 H 7.365656 6.409569 7.081788 7.535741 5.776874 26 C 8.152187 8.068632 8.447491 7.471534 7.312453 27 C 8.384146 7.923958 8.430630 8.059807 7.187128 28 H 5.664209 5.780979 5.308695 6.962459 7.134322 29 H 7.137928 6.841841 7.032622 7.433562 6.924329 30 H 2.949119 3.024883 3.045908 3.429559 3.547402 31 H 8.968742 9.042574 9.334304 8.217973 8.365299 32 H 8.335770 8.179157 8.661247 7.474748 7.163811 33 H 8.564302 8.187299 8.579632 8.405052 7.711435 34 H 6.899630 7.238628 7.292183 6.420815 7.058778 35 H 6.629723 7.098434 7.220978 5.651377 6.591682 36 H 7.240425 7.094155 6.971769 8.075056 7.844450 37 H 3.194287 3.580593 2.919823 4.655898 5.133964 38 H 9.349102 8.741051 9.345369 8.997942 7.838098 39 O 4.595205 5.201513 5.421739 2.874021 4.338477 40 H 5.354624 6.063158 6.254949 3.455715 5.132210 41 H 5.114762 4.458671 5.310911 4.292147 2.685681 21 22 23 24 25 21 H 0.000000 22 H 4.282095 0.000000 23 H 2.473585 2.471425 0.000000 24 H 8.430685 6.892554 8.231901 0.000000 25 H 8.095851 6.486355 7.632695 1.755700 0.000000 26 C 8.692486 8.550154 9.181353 2.917058 3.403890 27 C 8.998890 8.220883 9.076704 2.168562 2.208751 28 H 5.674993 5.880213 5.027278 7.363309 5.959452 29 H 7.565370 7.059694 7.388769 3.932768 2.548437 30 H 3.604599 3.713029 3.745921 4.926179 4.500366 31 H 9.425779 9.548054 10.038344 3.920462 4.279789 32 H 8.946256 8.682676 9.481248 2.806509 3.825189 33 H 9.094192 8.451303 9.120787 3.042664 2.428004 34 H 7.240810 7.805460 7.896625 4.085321 3.800233 35 H 7.038004 7.807079 8.007380 4.088332 4.493215 36 H 7.436441 7.179770 6.965655 6.183046 4.598961 37 H 3.324001 3.962773 2.840544 6.862358 5.913363 38 H 10.007859 8.974163 10.002499 2.399599 2.720725 39 O 5.207634 6.138217 6.469389 7.121916 7.923534 40 H 5.890285 7.005421 7.300456 7.221377 8.146022 41 H 6.069348 5.064005 6.362204 5.716397 6.635738 26 27 28 29 30 26 C 0.000000 27 C 1.527393 0.000000 28 H 7.490177 7.072692 0.000000 29 H 3.656753 2.937309 4.273685 0.000000 30 H 5.448257 5.497238 4.277949 4.290418 0.000000 31 H 1.091082 2.186395 8.003678 4.130404 6.306906 32 H 1.093666 2.154910 8.304110 4.586099 5.775721 33 H 2.148506 1.092684 6.515083 2.248519 5.635727 34 H 2.170176 2.810490 5.763591 2.684139 4.278984 35 H 2.195665 3.416969 6.951648 4.198387 4.343318 36 H 6.031399 5.381266 2.474959 2.455727 4.942751 37 H 7.251355 7.106666 2.476931 4.938348 2.456698 38 H 2.185017 1.091135 8.015582 3.824934 6.477334 39 O 7.486880 8.208230 9.223796 8.576213 5.063315 40 H 7.309690 8.176205 9.719368 8.773517 5.574956 41 H 7.041149 7.349097 9.018687 7.958418 4.829277 31 32 33 34 35 31 H 0.000000 32 H 1.761053 0.000000 33 H 2.463619 3.048109 0.000000 34 H 2.459767 3.061433 2.671372 0.000000 35 H 2.642581 2.453824 3.799082 1.766154 0.000000 36 H 6.387759 6.985749 4.587085 4.567522 6.137732 37 H 7.959804 7.812787 6.904950 5.640785 6.225894 38 H 2.597225 2.473217 1.757528 3.834052 4.294210 39 O 8.282162 7.072745 8.879395 7.234636 5.918568 40 H 8.025962 6.824157 8.884146 7.175055 5.704673 41 H 8.022332 6.543762 8.129079 7.228726 6.143749 36 37 38 39 40 36 H 0.000000 37 H 4.283137 0.000000 38 H 6.205434 8.112073 0.000000 39 O 9.854003 7.014121 8.917882 0.000000 40 H 10.190000 7.610132 8.849950 0.959982 0.000000 41 H 9.407119 6.972093 7.887875 2.567639 3.112403 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3447727 0.2083676 0.1441153 Leave Link 202 at Sat Mar 3 18:49:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.8764984124 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027930912 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.8737053212 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 393.751 Ang**2 GePol: Cavity volume = 495.822 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146731802 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.8590321410 Hartrees. Leave Link 301 at Sat Mar 3 18:49:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41167 LenP2D= 88802. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 18:49:37 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:49:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000062 0.000009 Rot= 1.000000 -0.000012 -0.000022 -0.000071 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18672235606 Leave Link 401 at Sat Mar 3 18:49:45 2018, MaxMem= 3087007744 cpu: 89.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 140. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 2576 652. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-14 for 1536 1230. E= -1403.72579253570 DIIS: error= 9.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72579253570 IErMin= 1 ErrMin= 9.66D-05 ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=9.79D-04 OVMax= 8.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1403.72581198128 Delta-E= -0.000019445585 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72581198128 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-01 0.110D+01 Coeff: -0.965D-01 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.24D-04 DE=-1.94D-05 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.10D+00 E= -1403.72581281321 Delta-E= -0.000000831933 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72581281321 IErMin= 3 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-01 0.446D+00 0.609D+00 Coeff: -0.542D-01 0.446D+00 0.609D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=4.16D-05 DE=-8.32D-07 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.11D+00 8.37D-01 E= -1403.72581296367 Delta-E= -0.000000150455 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72581296367 IErMin= 4 ErrMin= 5.63D-06 ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.856D-01 0.231D+00 0.853D+00 Coeff: 0.137D-02-0.856D-01 0.231D+00 0.853D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.85D-05 DE=-1.50D-07 OVMax= 3.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.12D+00 9.86D-01 9.72D-01 E= -1403.72581298763 Delta-E= -0.000000023965 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72581298763 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.583D-01 0.809D-01 0.384D+00 0.590D+00 Coeff: 0.292D-02-0.583D-01 0.809D-01 0.384D+00 0.590D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.06D-08 MaxDP=3.02D-06 DE=-2.40D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.12D+00 9.97D-01 1.01D+00 8.73D-01 E= -1403.72581298936 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72581298936 IErMin= 6 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-03-0.109D-01 0.656D-03 0.287D-01 0.236D+00 0.745D+00 Coeff: 0.967D-03-0.109D-01 0.656D-03 0.287D-01 0.236D+00 0.745D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=2.65D-06 DE=-1.72D-09 OVMax= 4.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.12D+00 1.00D+00 1.02D+00 9.67D-01 CP: 9.81D-01 E= -1403.72581298963 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72581298963 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.292D-02-0.850D-02-0.339D-01 0.935D-02 0.252D+00 Coeff-Com: 0.779D+00 Coeff: -0.128D-04 0.292D-02-0.850D-02-0.339D-01 0.935D-02 0.252D+00 Coeff: 0.779D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=6.22D-07 DE=-2.72D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 1.00D+00 1.12D+00 1.01D+00 1.03D+00 9.91D-01 CP: 1.06D+00 8.98D-01 E= -1403.72581298964 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72581298964 IErMin= 8 ErrMin= 6.54D-08 ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.264D-02-0.469D-02-0.215D-01-0.192D-01 0.608D-01 Coeff-Com: 0.410D+00 0.572D+00 Coeff: -0.101D-03 0.264D-02-0.469D-02-0.215D-01-0.192D-01 0.608D-01 Coeff: 0.410D+00 0.572D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.73D-07 DE=-6.37D-12 OVMax= 4.43D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72581299 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0035 KE= 1.398793228417D+03 PE=-6.868620446935D+03 EE= 2.282242373387D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 19:03:15 2018, MaxMem= 3087007744 cpu: 9645.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:03:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66451078D+02 Leave Link 801 at Sat Mar 3 19:03:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:03:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:03:15 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:03:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:03:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41167 LenP2D= 88802. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 19:03:36 2018, MaxMem= 3087007744 cpu: 239.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:03:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:07:29 2018, MaxMem= 3087007744 cpu: 2797.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56162691D+00-3.90304644D-01 5.38751849D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000185895 -0.000109079 0.000143165 2 6 -0.000020058 -0.000023278 0.000056334 3 6 0.000004877 -0.000005513 0.000021939 4 6 0.000009655 -0.000021716 0.000084851 5 6 0.000046040 0.000021362 0.000014901 6 6 0.000048833 0.000007753 0.000077030 7 6 0.000074601 0.000025958 0.000047368 8 8 0.000138218 0.000095057 -0.000049840 9 14 -0.000031510 0.000030401 -0.000112061 10 1 -0.000141992 -0.000022549 -0.000062591 11 6 0.000010648 0.000056072 0.000008469 12 6 -0.000143528 0.000055559 0.000011045 13 6 0.000036489 -0.000007896 -0.000039186 14 6 0.000021770 -0.000013695 -0.000044102 15 6 0.000061079 -0.000037813 -0.000035901 16 6 0.000043903 -0.000019475 -0.000039115 17 6 0.000084932 -0.000042461 -0.000031332 18 6 0.000066876 -0.000052025 -0.000038022 19 1 0.000002245 0.000006439 -0.000000414 20 1 0.000003914 -0.000004574 -0.000002478 21 1 0.000002390 -0.000000413 -0.000002210 22 1 0.000001069 -0.000015308 -0.000007174 23 1 0.000004091 -0.000005782 -0.000006274 24 1 -0.000010832 -0.000002149 0.000007455 25 1 -0.000014629 0.000002173 -0.000002973 26 6 -0.000014900 0.000063861 0.000008162 27 6 -0.000104424 0.000090258 -0.000022289 28 1 0.000007901 0.000003449 -0.000002599 29 1 -0.000002325 -0.000001073 0.000001546 30 1 0.000002014 -0.000004400 0.000007503 31 1 0.000004826 0.000003998 0.000000043 32 1 -0.000012274 0.000006073 -0.000010578 33 1 0.000014053 0.000000500 0.000014780 34 1 0.000059252 -0.000041366 0.000076921 35 1 -0.000069871 -0.000056703 -0.000015228 36 1 0.000002980 0.000003395 -0.000001571 37 1 0.000010238 -0.000001010 0.000002711 38 1 0.000008399 0.000024452 -0.000028426 39 8 -0.000015358 0.000007970 -0.000021085 40 1 0.000001252 -0.000015988 -0.000008817 41 1 -0.000004951 -0.000000465 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185895 RMS 0.000047559 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:07:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 300 Point Number: 242 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.589291 -0.388651 -1.010306 2 6 1.767881 -0.456295 0.811504 3 6 2.976302 -0.749436 1.447193 4 6 0.640330 -0.215160 1.593603 5 6 3.053846 -0.806026 2.829333 6 6 0.714749 -0.280893 2.980189 7 6 1.919131 -0.574710 3.599108 8 8 -1.460009 -0.199761 -2.422745 9 14 -2.691805 0.737902 -1.901685 10 1 -0.582169 -0.108338 -2.014201 11 6 2.096011 -2.102953 -1.547293 12 6 3.197899 0.357841 -1.596521 13 6 -2.650374 1.034702 -0.065676 14 6 -3.117381 0.073389 0.835579 15 6 -2.101931 2.211826 0.447306 16 6 -3.036167 0.281580 2.205133 17 6 -2.014483 2.425068 1.817148 18 6 -2.484502 1.459235 2.696083 19 1 -3.555446 -0.844433 0.459748 20 1 -1.740128 2.977552 -0.231390 21 1 -3.405388 -0.470736 2.890984 22 1 -1.585432 3.343005 2.198540 23 1 -2.424604 1.625257 3.764769 24 1 2.960862 1.018868 -2.431459 25 1 3.645962 0.972313 -0.815615 26 6 3.178371 -1.884846 -2.605717 27 6 4.098073 -0.791140 -2.066378 28 1 1.978407 -0.622191 4.679098 29 1 3.866857 -0.936634 0.858199 30 1 -0.305359 0.028441 1.120737 31 1 3.718923 -2.807824 -2.821067 32 1 2.719891 -1.548217 -3.539839 33 1 4.671559 -1.189833 -1.226071 34 1 2.498262 -2.648343 -0.691511 35 1 1.236752 -2.653735 -1.927580 36 1 3.998068 -1.032092 3.308560 37 1 -0.173286 -0.095965 3.570725 38 1 4.816131 -0.453746 -2.815467 39 8 -4.075816 -0.065827 -2.257417 40 1 -4.028700 -0.717176 -2.961042 41 1 -2.659537 2.051636 -2.578782 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11631 NET REACTION COORDINATE UP TO THIS POINT = 28.08458 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. Point Number243 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:07:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.586331 -0.390745 -1.008013 2 6 0 1.767131 -0.457254 0.813601 3 6 0 2.976475 -0.749613 1.447904 4 6 0 0.640512 -0.216014 1.596938 5 6 0 3.055811 -0.805241 2.829966 6 6 0 0.716736 -0.280730 2.983461 7 6 0 1.922001 -0.573732 3.601028 8 8 0 -1.460123 -0.197688 -2.426158 9 14 0 -2.692317 0.738490 -1.903502 10 1 0 -0.583570 -0.109570 -2.014685 11 6 0 2.097262 -2.103890 -1.544679 12 6 0 3.192415 0.359793 -1.596003 13 6 0 -2.649041 1.034177 -0.067323 14 6 0 -3.116489 0.072914 0.833741 15 6 0 -2.099360 2.210612 0.445919 16 6 0 -3.034577 0.280488 2.203356 17 6 0 -2.011212 2.423232 1.815792 18 6 0 -2.481770 1.457477 2.694541 19 1 0 -3.555585 -0.844330 0.457722 20 1 0 -1.737236 2.976330 -0.232615 21 1 0 -3.404217 -0.471763 2.889054 22 1 0 -1.581317 3.340665 2.197367 23 1 0 -2.421472 1.623099 3.763250 24 1 0 2.952803 1.020877 -2.430127 25 1 0 3.640122 0.974692 -0.815257 26 6 0 3.176659 -1.882701 -2.605690 27 6 0 4.094646 -0.786793 -2.067936 28 1 0 1.982676 -0.620478 4.680959 29 1 0 3.866325 -0.936933 0.857860 30 1 0 -0.305814 0.026848 1.125002 31 1 0 3.719216 -2.804211 -2.822388 32 1 0 2.715223 -1.547013 -3.538789 33 1 0 4.671002 -1.184261 -1.228870 34 1 0 2.504277 -2.647051 -0.689119 35 1 0 1.238772 -2.658572 -1.922147 36 1 0 4.000698 -1.030705 3.308154 37 1 0 -0.170594 -0.095764 3.575017 38 1 0 4.810285 -0.447214 -2.818532 39 8 0 -4.076159 -0.065882 -2.258587 40 1 0 -4.027950 -0.719882 -2.959793 41 1 0 -2.662023 2.052578 -2.579896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831773 0.000000 3 C 2.844787 1.396540 0.000000 4 C 2.776846 1.393228 2.400763 0.000000 5 C 4.130528 2.418164 1.385455 2.775107 0.000000 6 C 4.086584 2.417185 2.772040 1.390124 2.402071 7 C 4.624869 2.794154 2.403912 2.405526 1.390560 8 O 3.365901 4.580238 5.915773 4.538535 6.956265 9 Si 4.514854 5.357157 6.751412 4.926653 7.604591 10 H 2.408509 3.694033 5.007304 3.814908 6.099155 11 C 1.866528 2.895149 3.400387 3.944104 4.662921 12 C 1.867764 2.916366 3.246965 4.127788 4.578774 13 C 4.566583 4.743730 6.092967 3.892801 6.657558 14 C 5.071840 4.912355 6.178831 3.844607 6.546248 15 C 4.739757 4.711948 5.960788 3.836699 6.430773 16 C 5.667119 5.052928 6.145288 3.757731 6.218061 17 C 5.369792 4.855663 5.922779 3.747687 6.093137 18 C 5.802954 5.025663 6.018122 3.708632 5.983564 19 H 5.365950 5.348625 6.607362 4.393156 7.024218 20 H 4.794218 5.016438 6.239059 4.380868 6.830299 21 H 6.332398 5.572303 6.547316 4.253799 6.468900 22 H 5.850802 5.248915 6.169728 4.236391 6.252334 23 H 6.548512 5.529258 6.334700 4.177439 6.063702 24 H 2.425352 3.756656 4.263135 4.805605 5.569013 25 H 2.473789 2.865614 2.921566 4.029159 4.098443 26 C 2.703266 3.963612 4.213737 5.183818 5.542732 27 C 2.751715 3.718761 3.689555 5.068346 5.006892 28 H 5.707387 3.876797 3.384813 3.387651 2.147540 29 H 2.996360 2.153756 1.084008 3.387009 2.136230 30 H 2.881727 2.151378 3.388300 1.085006 3.860026 31 H 3.696751 4.747553 4.796710 5.975585 6.032005 32 H 3.002695 4.585821 5.056797 5.696637 6.420846 33 H 3.192748 3.623906 3.197727 5.016726 4.384821 34 H 2.456671 2.756222 2.896568 3.822252 4.010039 35 H 2.469712 3.550956 4.245112 4.325270 5.414707 36 H 4.986784 3.397125 2.142097 3.857827 1.082732 37 H 4.917110 3.392768 3.854371 2.141297 3.386466 38 H 3.697978 4.738489 4.653684 6.077568 5.925529 39 O 5.808035 6.613286 7.996574 6.093816 8.792328 40 H 5.952976 6.920292 8.275907 6.543104 9.149222 41 H 5.146761 6.118209 7.474496 5.787848 8.374208 6 7 8 9 10 6 C 0.000000 7 C 1.385606 0.000000 8 O 5.831774 6.921499 0.000000 9 Si 6.045069 7.301624 1.633371 0.000000 10 H 5.167354 6.166811 0.972327 2.275606 0.000000 11 C 5.072851 5.371257 4.131053 5.581035 3.374178 12 C 5.245069 5.430888 4.758786 5.904916 3.828009 13 C 4.729135 6.077549 2.914639 1.860338 3.060482 14 C 4.409079 5.784671 3.666568 2.848756 3.816086 15 C 4.536111 5.820535 3.802283 2.835228 3.706134 16 C 3.872452 5.220235 4.913243 4.146467 4.894022 17 C 4.014544 5.257283 5.016678 4.139494 4.808930 18 C 3.651750 4.933633 5.477672 4.658676 5.313719 19 H 4.994970 6.321198 3.622965 2.970847 3.935168 20 H 5.193607 6.378853 3.868179 2.951605 3.745597 21 H 4.126459 5.374562 5.666224 4.994006 5.668676 22 H 4.360447 5.437464 5.823368 4.982245 5.535432 23 H 3.752464 4.870128 6.522901 5.741774 6.305915 24 H 6.000093 6.322987 4.578082 5.676660 3.735832 25 H 4.955051 4.985291 5.475580 6.429608 4.522591 26 C 6.313172 6.466135 4.936725 6.465957 4.199119 27 C 6.097786 6.074778 5.597395 6.958190 4.727280 28 H 2.144652 1.082644 7.908396 8.188863 7.188761 29 H 3.855994 3.381904 6.300976 7.310810 5.360747 30 H 2.143381 3.384459 3.740800 3.920927 3.154900 31 H 7.006477 7.033156 5.811757 7.382604 5.140763 32 H 6.938095 7.249376 4.526824 6.094192 3.907834 33 H 5.847762 5.590856 6.324359 7.640063 5.420608 34 H 4.720447 4.800318 4.973243 6.319905 4.210788 35 H 5.476463 5.942964 3.687006 5.195560 3.134790 36 H 3.384124 2.148390 7.962212 8.665325 7.084957 37 H 1.082361 2.146646 6.139005 6.088451 5.604954 38 H 7.102674 7.040521 6.287625 7.650635 5.463867 39 O 7.106129 8.400650 2.624709 1.639548 3.501368 40 H 7.617556 8.858197 2.674171 2.241989 3.623460 41 H 6.914570 8.131088 2.555757 1.478261 3.051936 11 12 13 14 15 11 C 0.000000 12 C 2.696614 0.000000 13 C 5.878558 6.075711 0.000000 14 C 6.130136 6.766700 1.398017 0.000000 15 C 6.339483 5.966393 1.396269 2.398898 0.000000 16 C 6.787400 7.294988 2.423358 1.387674 2.772832 17 C 6.976186 6.555597 2.425371 2.776699 1.389076 18 C 7.184835 7.197919 2.799116 2.404675 2.402030 19 H 6.127870 7.155641 2.150879 1.084219 3.384287 20 H 6.498732 5.745132 2.151899 3.386633 1.085295 21 H 7.251765 8.020148 3.402691 2.145639 3.855736 22 H 7.561616 6.787029 3.404225 3.859331 2.147781 23 H 7.904652 7.863413 3.882255 3.386465 3.384319 24 H 3.358592 1.090967 6.079777 6.956133 5.933924 25 H 3.519964 1.090004 6.333760 7.013145 6.004974 26 C 1.529629 2.459369 6.992158 7.433561 7.341928 27 C 2.449099 1.533428 7.266065 7.820442 7.325955 28 H 6.400954 6.467198 6.836437 6.425213 6.527913 29 H 3.203680 2.856064 6.869587 7.055499 6.757672 30 H 4.176364 4.444359 2.815504 2.826101 2.906335 31 H 2.180303 3.434015 7.929584 8.268736 8.347820 32 H 2.160662 2.763700 6.891223 7.466729 7.292314 33 H 2.751289 2.169127 7.736517 8.153519 7.756796 34 H 1.092094 3.215134 6.363549 6.427311 6.788127 35 H 1.089568 3.610211 5.673787 5.833030 6.360803 36 H 5.322104 5.161159 7.737998 7.615448 7.477248 37 H 5.948701 6.185209 4.548198 4.027573 4.339443 38 H 3.424583 2.182508 8.087349 8.743190 8.090974 39 O 6.540204 7.311113 2.836976 3.240790 4.050248 40 H 6.437099 7.426930 3.653012 3.981229 4.889389 41 H 6.403022 6.173168 2.711150 3.972220 3.081739 16 17 18 19 20 16 C 0.000000 17 C 2.406000 0.000000 18 C 1.390023 1.387914 0.000000 19 H 2.141004 3.860881 3.384487 0.000000 20 H 3.858058 2.139381 3.380752 4.287237 0.000000 21 H 1.082911 3.387234 2.147257 2.464364 4.940950 22 H 3.387726 1.082632 2.145785 4.943509 2.462085 23 H 2.147504 2.145022 1.083147 4.277959 4.273915 24 H 7.606975 6.681009 7.482475 7.360557 5.536183 25 H 7.358366 6.399864 7.073141 7.530440 5.767322 26 C 8.147746 8.062541 8.441982 7.468991 7.306711 27 C 8.379072 7.916383 8.424202 8.056569 7.179160 28 H 5.667724 5.781392 5.309900 6.968370 7.135683 29 H 7.135469 6.837674 7.028862 7.433265 6.921174 30 H 2.945051 3.021296 3.040548 3.430047 3.548455 31 H 8.965890 9.037515 9.330097 8.217238 8.360289 32 H 8.328997 8.171510 8.653906 7.469197 7.156522 33 H 8.561636 8.181440 8.575202 8.404575 7.705099 34 H 6.900420 7.236849 7.290882 6.425494 7.058416 35 H 6.627169 7.096431 7.217902 5.651647 6.592667 36 H 7.241195 7.092241 6.970650 8.078187 7.843293 37 H 3.197721 3.581632 2.920502 4.662193 5.137138 38 H 9.342953 8.732081 9.337874 8.993293 7.828004 39 O 4.594975 5.201948 5.421823 2.873206 4.339375 40 H 5.352162 6.062394 6.253244 3.452250 5.132919 41 H 5.114547 4.459037 5.310962 4.291579 2.686685 21 22 23 24 25 21 H 0.000000 22 H 4.282056 0.000000 23 H 2.473551 2.471413 0.000000 24 H 8.422195 6.881378 8.222130 0.000000 25 H 8.089306 6.475891 7.624046 1.755661 0.000000 26 C 8.688549 8.543492 9.175680 2.917482 3.403696 27 C 8.994662 8.212508 9.070287 2.168562 2.208762 28 H 5.679055 5.878855 5.027161 7.362251 5.958194 29 H 7.563260 7.054710 7.384541 3.934260 2.550451 30 H 3.600082 3.709213 3.739569 4.923985 4.498158 31 H 9.423597 9.542175 10.033930 3.920785 4.279596 32 H 8.939847 8.674857 9.473913 2.807069 3.825188 33 H 9.092531 8.444262 9.116234 3.042673 2.427935 34 H 7.241926 7.802347 7.894351 4.084848 3.797773 35 H 7.034710 7.804752 8.003364 4.090758 4.493585 36 H 7.437798 7.176463 6.963767 6.183441 4.599364 37 H 3.326896 3.961957 2.838375 6.860340 5.911171 38 H 10.002759 8.964366 9.995217 2.399248 2.721068 39 O 5.207153 6.138756 6.469402 7.114547 7.918775 40 H 5.887241 7.005024 7.298606 7.213994 8.140636 41 H 6.068983 5.064517 6.362218 5.710789 6.632708 26 27 28 29 30 26 C 0.000000 27 C 1.527382 0.000000 28 H 7.490931 7.073589 0.000000 29 H 3.655994 2.938530 4.273682 0.000000 30 H 5.449042 5.497356 4.277973 4.290336 0.000000 31 H 1.091103 2.186348 8.005277 4.129478 6.308538 32 H 1.093748 2.155029 8.304176 4.585603 5.775349 33 H 2.148606 1.092794 6.516980 2.250138 5.637038 34 H 2.170155 2.809088 5.763401 2.678212 4.282217 35 H 2.196500 3.417723 6.950412 4.194820 4.345382 36 H 6.031458 5.382440 2.474932 2.455766 4.942734 37 H 7.252475 7.107230 2.476894 4.938342 2.456806 38 H 2.185099 1.091259 8.016717 3.827106 6.476933 39 O 7.484964 8.204762 9.228995 8.576364 5.066830 40 H 7.306431 8.171686 9.722067 8.771611 5.576509 41 H 7.041115 7.346884 9.024326 7.960820 4.835449 31 32 33 34 35 31 H 0.000000 32 H 1.761187 0.000000 33 H 2.463621 3.048341 0.000000 34 H 2.460003 3.061895 2.669416 0.000000 35 H 2.642773 2.455402 3.799267 1.766917 0.000000 36 H 6.388121 6.985674 4.588843 4.563994 6.134675 37 H 7.961979 7.812830 6.906752 5.643302 6.226807 38 H 2.597282 2.473381 1.757743 3.832930 4.295266 39 O 8.281558 7.067923 8.878283 7.240704 5.923152 40 H 8.023833 6.818340 8.881638 7.179131 5.707327 41 H 8.022930 6.541506 8.128693 7.235482 6.151729 36 37 38 39 40 36 H 0.000000 37 H 4.283108 0.000000 38 H 6.207429 8.112345 0.000000 39 O 9.856729 7.020347 8.912230 0.000000 40 H 10.190336 7.613965 8.843568 0.960069 0.000000 41 H 9.411037 6.978936 7.882975 2.567274 3.113939 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3445918 0.2085391 0.1441641 Leave Link 202 at Sat Mar 3 19:07:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1783.9893007590 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027937092 Hartrees. Nuclear repulsion after empirical dispersion term = 1783.9865070498 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3493 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 393.765 Ang**2 GePol: Cavity volume = 495.822 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146735895 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1783.9718334603 Hartrees. Leave Link 301 at Sat Mar 3 19:07:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41166 LenP2D= 88798. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 19:07:33 2018, MaxMem= 3087007744 cpu: 31.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:07:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000055 0.000019 Rot= 1.000000 -0.000009 -0.000024 -0.000076 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18664781152 Leave Link 401 at Sat Mar 3 19:07:41 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 2593 634. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-14 for 1244 1231. E= -1403.72580246924 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72580246924 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=8.89D-04 OVMax= 8.56D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.72582575129 Delta-E= -0.000023282056 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72582575129 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=9.43D-05 DE=-2.33D-05 OVMax= 2.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.12D+00 E= -1403.72582679324 Delta-E= -0.000001041948 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72582679324 IErMin= 3 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-01 0.180D+00 0.849D+00 Coeff: -0.296D-01 0.180D+00 0.849D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=3.01D-05 DE=-1.04D-06 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.61D-07 CP: 1.00D+00 1.12D+00 1.04D+00 E= -1403.72582683327 Delta-E= -0.000000040030 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72582683327 IErMin= 4 ErrMin= 7.80D-06 ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.849D-01 0.457D+00 0.626D+00 Coeff: 0.201D-02-0.849D-01 0.457D+00 0.626D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=2.06D-05 DE=-4.00D-08 OVMax= 3.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.13D+00 1.16D+00 7.47D-01 E= -1403.72582686523 Delta-E= -0.000000031957 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72582686523 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.457D-01 0.132D+00 0.247D+00 0.664D+00 Coeff: 0.262D-02-0.457D-01 0.132D+00 0.247D+00 0.664D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=3.04D-06 DE=-3.20D-08 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.13D+00 1.18D+00 7.97D-01 9.44D-01 E= -1403.72582686637 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72582686637 IErMin= 6 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.953D-02 0.195D-02 0.302D-01 0.293D+00 0.683D+00 Coeff: 0.896D-03-0.953D-02 0.195D-02 0.302D-01 0.293D+00 0.683D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.77D-06 DE=-1.14D-09 OVMax= 4.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.13D+00 1.19D+00 8.03D-01 1.03D+00 CP: 9.30D-01 E= -1403.72582686671 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72582686671 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-04 0.361D-02-0.192D-01-0.277D-01 0.105D-02 0.234D+00 Coeff-Com: 0.808D+00 Coeff: -0.908D-04 0.361D-02-0.192D-01-0.277D-01 0.105D-02 0.234D+00 Coeff: 0.808D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=8.81D-07 DE=-3.40D-10 OVMax= 1.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 1.00D+00 1.13D+00 1.19D+00 8.09D-01 1.06D+00 CP: 1.02D+00 9.29D-01 E= -1403.72582686662 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72582686671 IErMin= 8 ErrMin= 4.63D-08 ErrMax= 4.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-04 0.218D-02-0.847D-02-0.143D-01-0.183D-01 0.579D-01 Coeff-Com: 0.344D+00 0.637D+00 Coeff: -0.960D-04 0.218D-02-0.847D-02-0.143D-01-0.183D-01 0.579D-01 Coeff: 0.344D+00 0.637D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=2.06D-07 DE= 8.41D-11 OVMax= 4.63D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72582687 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 KE= 1.398792212005D+03 PE=-6.868843942612D+03 EE= 2.282354070280D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 19:21:09 2018, MaxMem= 3087007744 cpu: 9623.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66600341D+02 Leave Link 801 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:21:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41166 LenP2D= 88798. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 19:21:30 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:21:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:25:25 2018, MaxMem= 3087007744 cpu: 2805.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56268069D+00-3.92077016D-01 5.42092389D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000173662 -0.000158252 0.000154437 2 6 -0.000018366 -0.000021634 0.000047444 3 6 0.000005417 0.000001018 0.000014913 4 6 0.000004983 -0.000019063 0.000078108 5 6 0.000048131 0.000022538 0.000015815 6 6 0.000050623 0.000004667 0.000081086 7 6 0.000070817 0.000024723 0.000044577 8 8 -0.000058787 0.000068024 -0.000164605 9 14 -0.000034382 0.000027506 -0.000089173 10 1 0.000052093 -0.000005646 0.000038821 11 6 0.000041131 -0.000161077 0.000124362 12 6 -0.000119333 0.000041493 0.000006084 13 6 0.000029574 -0.000012122 -0.000035764 14 6 0.000019628 -0.000012532 -0.000047038 15 6 0.000058148 -0.000033095 -0.000036785 16 6 0.000036886 -0.000025640 -0.000036945 17 6 0.000073699 -0.000048288 -0.000028324 18 6 0.000064609 -0.000042691 -0.000039901 19 1 0.000000485 0.000002980 -0.000003914 20 1 0.000005510 -0.000002697 -0.000002468 21 1 0.000003037 -0.000000450 -0.000003723 22 1 0.000011674 -0.000000638 0.000001282 23 1 0.000007716 -0.000003310 0.000004256 24 1 -0.000017902 0.000006908 -0.000001690 25 1 -0.000005992 0.000008459 0.000003998 26 6 -0.000079629 0.000020235 -0.000002041 27 6 -0.000053984 0.000120491 -0.000038422 28 1 0.000008551 0.000003315 0.000006587 29 1 -0.000003635 0.000001547 0.000000555 30 1 -0.000003470 -0.000001431 0.000006369 31 1 -0.000009356 0.000013403 -0.000004479 32 1 0.000004489 -0.000011556 0.000034450 33 1 -0.000027001 0.000025932 -0.000034649 34 1 -0.000095628 0.000089311 -0.000148071 35 1 0.000151294 0.000092889 0.000050750 36 1 0.000005526 0.000002258 -0.000000270 37 1 0.000001859 0.000002475 0.000011124 38 1 -0.000041276 -0.000011054 0.000032500 39 8 -0.000008263 -0.000057760 -0.000090146 40 1 -0.000001382 0.000045814 0.000055514 41 1 -0.000003834 0.000002949 -0.000004627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173662 RMS 0.000054950 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:25:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 300 Point Number: 243 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.586331 -0.390745 -1.008013 2 6 1.767131 -0.457254 0.813601 3 6 2.976475 -0.749613 1.447904 4 6 0.640512 -0.216014 1.596938 5 6 3.055811 -0.805241 2.829966 6 6 0.716736 -0.280730 2.983461 7 6 1.922001 -0.573732 3.601028 8 8 -1.460123 -0.197688 -2.426158 9 14 -2.692317 0.738490 -1.903502 10 1 -0.583570 -0.109570 -2.014685 11 6 2.097262 -2.103890 -1.544679 12 6 3.192415 0.359793 -1.596003 13 6 -2.649041 1.034177 -0.067323 14 6 -3.116489 0.072914 0.833741 15 6 -2.099360 2.210612 0.445919 16 6 -3.034577 0.280488 2.203356 17 6 -2.011212 2.423232 1.815792 18 6 -2.481770 1.457477 2.694541 19 1 -3.555585 -0.844330 0.457722 20 1 -1.737236 2.976330 -0.232615 21 1 -3.404217 -0.471763 2.889054 22 1 -1.581317 3.340665 2.197367 23 1 -2.421472 1.623099 3.763250 24 1 2.952803 1.020877 -2.430127 25 1 3.640122 0.974692 -0.815257 26 6 3.176659 -1.882701 -2.605690 27 6 4.094646 -0.786793 -2.067936 28 1 1.982676 -0.620478 4.680959 29 1 3.866325 -0.936933 0.857860 30 1 -0.305814 0.026848 1.125002 31 1 3.719216 -2.804211 -2.822388 32 1 2.715223 -1.547013 -3.538789 33 1 4.671002 -1.184261 -1.228870 34 1 2.504277 -2.647051 -0.689119 35 1 1.238772 -2.658572 -1.922147 36 1 4.000698 -1.030705 3.308154 37 1 -0.170594 -0.095764 3.575017 38 1 4.810285 -0.447214 -2.818532 39 8 -4.076159 -0.065882 -2.258587 40 1 -4.027950 -0.719882 -2.959793 41 1 -2.662023 2.052578 -2.579896 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11618 NET REACTION COORDINATE UP TO THIS POINT = 28.20076 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. Point Number244 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:25:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.583405 -0.392791 -1.005616 2 6 0 1.766470 -0.458393 0.815765 3 6 0 2.976769 -0.749735 1.448706 4 6 0 0.640773 -0.216920 1.600390 5 6 0 3.057942 -0.804273 2.830717 6 6 0 0.718866 -0.280417 2.986894 7 6 0 1.925053 -0.572547 3.603098 8 8 0 -1.460235 -0.195342 -2.430119 9 14 0 -2.692934 0.738995 -1.905324 10 1 0 -0.584971 -0.111070 -2.014371 11 6 0 2.097582 -2.104499 -1.543381 12 6 0 3.186829 0.361859 -1.595735 13 6 0 -2.647764 1.033580 -0.068960 14 6 0 -3.115745 0.072418 0.831913 15 6 0 -2.096695 2.209301 0.444533 16 6 0 -3.033025 0.279369 2.201602 17 6 0 -2.007720 2.421288 1.814454 18 6 0 -2.478863 1.455635 2.693027 19 1 0 -3.555976 -0.844206 0.455668 20 1 0 -1.734082 2.974933 -0.233846 21 1 0 -3.403052 -0.472834 2.887137 22 1 0 -1.576576 3.338096 2.196241 23 1 0 -2.417848 1.620758 3.761797 24 1 0 2.944336 1.022418 -2.429503 25 1 0 3.634062 0.977846 -0.815539 26 6 0 3.175436 -1.880951 -2.605111 27 6 0 4.091242 -0.782495 -2.068731 28 1 0 1.987215 -0.618373 4.683008 29 1 0 3.865919 -0.937077 0.857613 30 1 0 -0.306231 0.025235 1.129440 31 1 0 3.720005 -2.801120 -2.822280 32 1 0 2.712137 -1.546681 -3.537674 33 1 0 4.669580 -1.178279 -1.230363 34 1 0 2.504684 -2.647655 -0.688835 35 1 0 1.240315 -2.659533 -1.921261 36 1 0 4.003543 -1.029016 3.307847 37 1 0 -0.167698 -0.095200 3.579573 38 1 0 4.805014 -0.441349 -2.820184 39 8 0 -4.076533 -0.066230 -2.259635 40 1 0 -4.027548 -0.721788 -2.959199 41 1 0 -2.664935 2.053471 -2.581049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831733 0.000000 3 C 2.844744 1.396537 0.000000 4 C 2.776824 1.393248 2.400787 0.000000 5 C 4.130500 2.418173 1.385467 2.775138 0.000000 6 C 4.086587 2.417220 2.772076 1.390152 2.402102 7 C 4.624854 2.794173 2.403935 2.405553 1.390577 8 O 3.366294 4.584385 5.919428 4.545294 6.961401 9 Si 4.514143 5.359510 6.753619 4.931269 7.608176 10 H 2.408071 3.695887 5.008671 3.818396 6.101329 11 C 1.866418 2.895665 3.400139 3.945700 4.663220 12 C 1.867808 2.916430 3.247828 4.127057 4.579296 13 C 4.562308 4.742804 6.092528 3.894221 6.658897 14 C 5.067045 4.911013 6.178600 3.845218 6.548146 15 C 4.734654 4.709400 5.958548 3.836181 6.430069 16 C 5.661225 5.049751 6.143576 3.755602 6.218516 17 C 5.363582 4.851232 5.918977 3.744393 6.090810 18 C 5.796435 5.021003 6.014642 3.704514 5.981835 19 H 5.362123 5.348548 6.608465 4.395063 7.027543 20 H 4.789876 5.014308 6.236686 4.380900 6.829161 21 H 6.326507 5.569089 6.545829 4.251321 6.469736 22 H 5.844389 5.243568 6.164586 4.231999 6.248243 23 H 6.541607 5.523630 6.330206 4.171798 6.060689 24 H 2.425366 3.756585 4.264045 4.804414 5.569526 25 H 2.473857 2.865629 2.922905 4.027897 4.099151 26 C 2.703252 3.963742 4.213378 5.184569 5.542677 27 C 2.751605 3.718861 3.689917 5.068339 5.007272 28 H 5.707398 3.876840 3.384845 3.387713 2.147555 29 H 2.996287 2.153735 1.084009 3.387021 2.136260 30 H 2.881654 2.151366 3.388303 1.085011 3.860063 31 H 3.696671 4.747635 4.796030 5.976602 6.031758 32 H 3.002801 4.585967 5.056594 5.697238 6.420838 33 H 3.192488 3.623937 3.197916 5.016837 4.385160 34 H 2.456322 2.757109 2.897249 3.824028 4.011409 35 H 2.468651 3.551502 4.244912 4.327567 5.415446 36 H 4.986764 3.397142 2.142118 3.857866 1.082739 37 H 4.917202 3.392867 3.854436 2.141402 3.386491 38 H 3.697807 4.738477 4.654138 6.077232 5.925931 39 O 5.806384 6.614572 7.998002 6.097170 8.795290 40 H 5.950421 6.920288 8.275920 6.545072 9.150634 41 H 5.149231 6.122513 7.478350 5.793688 8.378856 6 7 8 9 10 6 C 0.000000 7 C 1.385617 0.000000 8 O 5.839499 6.928359 0.000000 9 Si 6.050899 7.306754 1.633384 0.000000 10 H 5.171201 6.170019 0.972643 2.275524 0.000000 11 C 5.074597 5.372419 4.133913 5.582607 3.375156 12 C 5.244411 5.430751 4.754142 5.899973 3.824316 13 C 4.732762 6.080651 2.914712 1.860391 3.057771 14 C 4.412786 5.788358 3.667869 2.848783 3.813111 15 C 4.537585 5.821484 3.801449 2.835335 3.703463 16 C 3.873852 5.222307 4.914454 4.146536 4.890791 17 C 4.013489 5.256329 5.016263 4.139611 4.805929 18 C 3.650439 4.933177 5.478134 4.658781 5.310460 19 H 4.999924 6.326278 3.625041 2.970801 3.932614 20 H 5.194943 6.379344 3.866427 2.951721 3.743547 21 H 4.127612 5.376918 5.667870 4.994045 5.665442 22 H 4.357502 5.434499 5.822536 4.982411 5.532565 23 H 3.748855 4.867911 6.523424 5.741902 6.302600 24 H 5.998954 6.322588 4.569812 5.668677 3.730032 25 H 4.953795 4.984854 5.471297 6.424605 4.519200 26 C 6.314030 6.466625 4.935721 6.464641 4.197870 27 C 6.097897 6.075038 5.594125 6.954615 4.724482 28 H 2.144697 1.082668 7.915835 8.194655 7.192244 29 H 3.856032 3.381941 6.302956 7.311743 5.361063 30 H 2.143451 3.384517 3.748445 3.926271 3.159086 31 H 7.007659 7.033766 5.811949 7.382344 5.140224 32 H 6.938771 7.249762 4.523437 6.091278 3.905426 33 H 5.848038 5.591214 6.322990 7.637939 5.418847 34 H 4.722706 4.802368 4.976594 6.321746 4.211564 35 H 5.479242 5.944991 3.691090 5.198144 3.136081 36 H 3.384157 2.148408 7.966940 8.668669 7.086825 37 H 1.082390 2.146630 6.147932 6.095637 5.609507 38 H 7.102440 7.040591 6.282198 7.645220 5.459886 39 O 7.111104 8.405179 2.625024 1.639594 3.500452 40 H 7.620976 8.861121 2.673606 2.241815 3.621742 41 H 6.920920 8.136807 2.555630 1.478253 3.054933 11 12 13 14 15 11 C 0.000000 12 C 2.696688 0.000000 13 C 5.877055 6.068338 0.000000 14 C 6.128603 6.760155 1.398002 0.000000 15 C 6.336610 5.957462 1.396306 2.398915 0.000000 16 C 6.784604 7.287877 2.423367 1.387702 2.772840 17 C 6.972181 6.546295 2.425415 2.776741 1.389079 18 C 7.180917 7.189568 2.799148 2.404715 2.402039 19 H 6.127582 7.150404 2.150852 1.084234 3.384306 20 H 6.495935 5.735701 2.151942 3.386655 1.085301 21 H 7.249055 8.013700 3.402683 2.145645 3.855741 22 H 7.556855 6.776953 3.404317 3.859415 2.147833 23 H 7.900099 7.854958 3.882310 3.386537 3.384341 24 H 3.358543 1.091013 6.069915 6.947223 5.922901 25 H 3.520138 1.090029 6.326280 7.006696 5.995484 26 C 1.529383 2.459506 6.988292 7.430192 7.336611 27 C 2.449156 1.533374 7.260263 7.815707 7.318326 28 H 6.402240 6.467035 6.840554 6.430267 6.529834 29 H 3.202290 2.857851 6.868049 7.054316 6.754487 30 H 4.178284 4.443125 2.817038 2.825619 2.906029 31 H 2.180165 3.434112 7.926802 8.266670 8.343284 32 H 2.160102 2.763872 6.886092 7.461835 7.286305 33 H 2.751552 2.168887 7.732057 8.150369 7.750061 34 H 1.091329 3.216359 6.362661 6.426562 6.785811 35 H 1.088927 3.608836 5.673382 5.832563 6.359101 36 H 5.322008 5.162041 7.739316 7.617590 7.476508 37 H 5.950919 6.184300 4.553752 4.033449 4.342836 38 H 3.424395 2.182416 8.080133 8.737287 8.081949 39 O 6.541196 7.306192 2.837256 3.240372 4.050966 40 H 6.436897 7.421628 3.652205 3.979281 4.889260 41 H 6.406796 6.170538 2.711285 3.971915 3.082422 16 17 18 19 20 16 C 0.000000 17 C 2.406023 0.000000 18 C 1.390035 1.387930 0.000000 19 H 2.141070 3.860938 3.384556 0.000000 20 H 3.858073 2.139377 3.380762 4.287255 0.000000 21 H 1.082907 3.387262 2.147277 2.464416 4.940961 22 H 3.387785 1.082675 2.145828 4.943609 2.462116 23 H 2.147551 2.145039 1.083169 4.278068 4.273931 24 H 7.597900 6.670147 7.472555 7.352724 5.524565 25 H 7.351262 6.389843 7.064430 7.525456 5.757056 26 C 8.143492 8.056483 8.436479 7.466936 7.301088 27 C 8.373678 7.908267 8.417235 8.053344 7.170738 28 H 5.671519 5.781665 5.311063 6.974839 7.136901 29 H 7.133125 6.833286 7.024961 7.433351 6.917739 30 H 2.941007 3.017512 3.034993 3.430852 3.549370 31 H 8.962824 9.032147 9.325478 8.216713 8.355229 32 H 8.323499 8.164993 8.647660 7.465219 7.150465 33 H 8.557642 8.173991 8.569173 8.403218 7.697344 34 H 6.898428 7.233425 7.287642 6.426035 7.056037 35 H 6.625449 7.093662 7.215161 5.652399 6.591026 36 H 7.242164 7.090141 6.969440 8.081795 7.841910 37 H 3.201438 3.582462 2.921051 4.669070 5.140179 38 H 9.336628 8.722838 9.330000 8.988863 7.817922 39 O 4.594669 5.202493 5.421945 2.872125 4.340457 40 H 5.350257 6.061880 6.251980 3.449447 5.133545 41 H 5.114360 4.459560 5.311112 4.290937 2.687926 21 22 23 24 25 21 H 0.000000 22 H 4.282119 0.000000 23 H 2.473618 2.471427 0.000000 24 H 8.413785 6.870117 8.212381 0.000000 25 H 8.083022 6.464700 7.615178 1.755730 0.000000 26 C 8.684705 8.536572 9.169749 2.917841 3.403766 27 C 8.990048 8.203257 9.063053 2.168700 2.208689 28 H 5.683425 5.876927 5.026621 7.361799 5.957687 29 H 7.561245 7.049098 7.379873 3.936250 2.553453 30 H 3.595536 3.704982 3.732816 4.922055 4.496255 31 H 9.421057 9.535686 10.028774 3.921145 4.279600 32 H 8.934589 8.667865 9.467401 2.807531 3.825337 33 H 9.089491 8.435266 9.109769 3.042609 2.427601 34 H 7.240081 7.798049 7.890424 4.085664 3.799448 35 H 7.033008 7.801298 8.000012 4.088858 4.492568 36 H 7.439354 7.172522 6.961439 6.184455 4.600687 37 H 3.330104 3.960564 2.835646 6.858776 5.909467 38 H 9.997342 8.953961 9.987216 2.399452 2.721001 39 O 5.206551 6.139548 6.469529 7.106800 7.913834 40 H 5.884864 7.004890 7.297290 7.206247 8.135373 41 H 6.068616 5.065302 6.362388 5.705257 6.629582 26 27 28 29 30 26 C 0.000000 27 C 1.527419 0.000000 28 H 7.491505 7.073885 0.000000 29 H 3.654876 2.939074 4.273728 0.000000 30 H 5.449993 5.497135 4.278080 4.290311 0.000000 31 H 1.091068 2.186435 8.006016 4.127657 6.309909 32 H 1.093643 2.154925 8.304630 4.584907 5.776108 33 H 2.148522 1.092694 6.517402 2.250265 5.637003 34 H 2.170220 2.810712 5.765628 2.677787 4.283890 35 H 2.195116 3.416548 6.952737 4.193183 4.348168 36 H 6.031138 5.382941 2.474929 2.455818 4.942778 37 H 7.253673 7.107340 2.476879 4.938409 2.456999 38 H 2.185002 1.091115 8.016808 3.828032 6.476268 39 O 7.483556 8.201342 9.234403 8.576604 5.070441 40 H 7.304246 8.167703 9.725811 8.770474 5.578819 41 H 7.042030 7.345141 9.030381 7.963656 4.841999 31 32 33 34 35 31 H 0.000000 32 H 1.761023 0.000000 33 H 2.463636 3.048112 0.000000 34 H 2.460110 3.061219 2.671908 0.000000 35 H 2.642110 2.453057 3.798856 1.765684 0.000000 36 H 6.387425 6.985475 4.589252 4.565090 6.134947 37 H 7.963665 7.813798 6.907083 5.645880 6.230367 38 H 2.597261 2.473193 1.757537 3.834312 4.293656 39 O 8.281437 7.064783 8.876403 7.241794 5.925250 40 H 8.022902 6.814575 8.879036 7.178688 5.708113 41 H 8.024507 6.541340 8.127956 7.239200 6.156193 36 37 38 39 40 36 H 0.000000 37 H 4.283118 0.000000 38 H 6.208097 8.112001 0.000000 39 O 9.859586 7.026819 8.907120 0.000000 40 H 10.191598 7.618831 8.838106 0.959971 0.000000 41 H 9.415382 6.986146 7.879178 2.566913 3.114766 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3443932 0.2087133 0.1442100 Leave Link 202 at Sat Mar 3 19:25:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.0933546604 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027944295 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.0905602309 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 393.780 Ang**2 GePol: Cavity volume = 495.823 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146749575 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.0758852734 Hartrees. Leave Link 301 at Sat Mar 3 19:25:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41171 LenP2D= 88807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 19:25:28 2018, MaxMem= 3087007744 cpu: 29.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:25:29 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000065 0.000002 Rot= 1.000000 -0.000011 -0.000024 -0.000073 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18675572694 Leave Link 401 at Sat Mar 3 19:25:36 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 2557 665. Iteration 1 A^-1*A deviation from unit magnitude is 2.18D-14 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-14 for 1245 1232. E= -1403.72581897772 DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72581897772 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=9.52D-04 OVMax= 8.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72583912409 Delta-E= -0.000020146370 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72583912409 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-01 0.109D+01 Coeff: -0.862D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=1.33D-04 DE=-2.01D-05 OVMax= 2.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.10D+00 E= -1403.72583996097 Delta-E= -0.000000836885 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72583996097 IErMin= 3 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.485D+00 0.573D+00 Coeff: -0.583D-01 0.485D+00 0.573D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=5.05D-05 DE=-8.37D-07 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.99D-07 CP: 1.00D+00 1.11D+00 8.06D-01 E= -1403.72584021943 Delta-E= -0.000000258456 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72584021943 IErMin= 4 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.720D-01 0.159D+00 0.913D+00 Coeff: -0.274D-03-0.720D-01 0.159D+00 0.913D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=1.80D-05 DE=-2.58D-07 OVMax= 3.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.12D+00 9.39D-01 1.04D+00 E= -1403.72584024120 Delta-E= -0.000000021769 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72584024120 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.595D-01 0.480D-01 0.429D+00 0.579D+00 Coeff: 0.285D-02-0.595D-01 0.480D-01 0.429D+00 0.579D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=3.82D-06 DE=-2.18D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 1.00D+00 1.12D+00 9.47D-01 1.09D+00 8.28D-01 E= -1403.72584024361 Delta-E= -0.000000002417 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72584024361 IErMin= 6 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 2.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.140D-01 0.184D-03 0.497D-01 0.228D+00 0.735D+00 Coeff: 0.114D-02-0.140D-01 0.184D-03 0.497D-01 0.228D+00 0.735D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=3.05D-06 DE=-2.42D-09 OVMax= 4.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.12D+00 9.56D-01 1.10D+00 9.07D-01 CP: 9.78D-01 E= -1403.72584024399 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72584024399 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-04 0.211D-02-0.514D-02-0.332D-01 0.830D-02 0.250D+00 Coeff-Com: 0.777D+00 Coeff: 0.510D-04 0.211D-02-0.514D-02-0.332D-01 0.830D-02 0.250D+00 Coeff: 0.777D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=6.61D-07 DE=-3.76D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 1.12D+00 9.57D-01 1.10D+00 9.28D-01 CP: 1.06D+00 9.19D-01 E= -1403.72584024405 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72584024405 IErMin= 8 ErrMin= 6.89D-08 ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.258D-02-0.276D-02-0.231D-01-0.205D-01 0.531D-01 Coeff-Com: 0.400D+00 0.591D+00 Coeff: -0.925D-04 0.258D-02-0.276D-02-0.231D-01-0.205D-01 0.531D-01 Coeff: 0.400D+00 0.591D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=2.06D-07 DE=-6.00D-11 OVMax= 4.69D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72584024 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 KE= 1.398793976949D+03 PE=-6.869051793432D+03 EE= 2.282456090965D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 19:39:02 2018, MaxMem= 3087007744 cpu: 9597.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:39:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66869994D+02 Leave Link 801 at Sat Mar 3 19:39:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:39:02 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:39:03 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:39:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:39:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41171 LenP2D= 88807. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 19:39:23 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:39:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:43:17 2018, MaxMem= 3087007744 cpu: 2800.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56442487D+00-3.94313758D-01 5.46352152D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000189253 -0.000086527 0.000130756 2 6 -0.000018265 -0.000024163 0.000058002 3 6 0.000007437 -0.000006210 0.000023241 4 6 0.000012543 -0.000025317 0.000085517 5 6 0.000046086 0.000024085 0.000012183 6 6 0.000048101 0.000007262 0.000071214 7 6 0.000077341 0.000027434 0.000046029 8 8 0.000175485 0.000099898 -0.000024179 9 14 -0.000032643 0.000031304 -0.000109822 10 1 -0.000173443 -0.000023265 -0.000078886 11 6 -0.000002564 0.000193604 -0.000062822 12 6 -0.000151496 0.000061722 0.000005805 13 6 0.000037622 -0.000001306 -0.000033844 14 6 0.000016852 -0.000012543 -0.000039419 15 6 0.000058298 -0.000041295 -0.000032735 16 6 0.000041294 -0.000012172 -0.000036546 17 6 0.000085418 -0.000038274 -0.000028908 18 6 0.000060683 -0.000055950 -0.000034305 19 1 0.000004723 0.000011482 0.000003987 20 1 0.000001230 -0.000005147 -0.000001439 21 1 0.000001013 0.000001033 -0.000000260 22 1 -0.000006893 -0.000021983 -0.000010479 23 1 -0.000000431 -0.000005882 -0.000010856 24 1 0.000000067 -0.000012473 0.000014473 25 1 -0.000015203 -0.000001425 -0.000006722 26 6 0.000032974 0.000098246 0.000003417 27 6 -0.000104510 0.000077173 -0.000021370 28 1 0.000004559 0.000002424 -0.000010839 29 1 -0.000002266 -0.000001246 0.000003392 30 1 0.000005852 -0.000005484 0.000004550 31 1 0.000012569 -0.000003020 0.000002020 32 1 -0.000011692 0.000012670 -0.000029141 33 1 0.000014208 -0.000002130 0.000016033 34 1 0.000155628 -0.000123213 0.000216375 35 1 -0.000205130 -0.000146938 -0.000058451 36 1 -0.000000233 0.000003525 -0.000002457 37 1 0.000013114 -0.000003211 -0.000005631 38 1 0.000015930 0.000022337 -0.000032134 39 8 -0.000013167 0.000012665 -0.000011185 40 1 0.000001832 -0.000025088 -0.000016330 41 1 -0.000003669 -0.000002601 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216375 RMS 0.000062018 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:43:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 300 Point Number: 244 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.583405 -0.392791 -1.005616 2 6 1.766470 -0.458393 0.815765 3 6 2.976769 -0.749735 1.448706 4 6 0.640773 -0.216920 1.600390 5 6 3.057942 -0.804273 2.830717 6 6 0.718866 -0.280417 2.986894 7 6 1.925053 -0.572547 3.603098 8 8 -1.460235 -0.195342 -2.430119 9 14 -2.692934 0.738995 -1.905324 10 1 -0.584971 -0.111070 -2.014371 11 6 2.097582 -2.104499 -1.543381 12 6 3.186829 0.361859 -1.595735 13 6 -2.647764 1.033580 -0.068960 14 6 -3.115745 0.072418 0.831913 15 6 -2.096695 2.209301 0.444533 16 6 -3.033025 0.279369 2.201602 17 6 -2.007720 2.421288 1.814454 18 6 -2.478863 1.455635 2.693027 19 1 -3.555976 -0.844206 0.455668 20 1 -1.734082 2.974933 -0.233846 21 1 -3.403052 -0.472834 2.887137 22 1 -1.576576 3.338096 2.196241 23 1 -2.417848 1.620758 3.761797 24 1 2.944336 1.022418 -2.429503 25 1 3.634062 0.977846 -0.815539 26 6 3.175436 -1.880951 -2.605111 27 6 4.091242 -0.782495 -2.068731 28 1 1.987215 -0.618373 4.683008 29 1 3.865919 -0.937077 0.857613 30 1 -0.306231 0.025235 1.129440 31 1 3.720005 -2.801120 -2.822280 32 1 2.712137 -1.546681 -3.537674 33 1 4.669580 -1.178279 -1.230363 34 1 2.504684 -2.647655 -0.688835 35 1 1.240315 -2.659533 -1.921261 36 1 4.003543 -1.029016 3.307847 37 1 -0.167698 -0.095200 3.579573 38 1 4.805014 -0.441349 -2.820184 39 8 -4.076533 -0.066230 -2.259635 40 1 -4.027548 -0.721788 -2.959199 41 1 -2.664935 2.053471 -2.581049 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11577 NET REACTION COORDINATE UP TO THIS POINT = 28.31653 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. Point Number245 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:43:18 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.580478 -0.394974 -1.003480 2 6 0 1.765757 -0.459332 0.817730 3 6 0 2.976956 -0.749867 1.449330 4 6 0 0.640953 -0.217895 1.603539 5 6 0 3.059858 -0.803459 2.831250 6 6 0 0.720781 -0.280402 2.989961 7 6 0 1.927835 -0.571623 3.604861 8 8 0 -1.460230 -0.193236 -2.433241 9 14 0 -2.693382 0.739616 -1.907033 10 1 0 -0.586315 -0.112318 -2.014722 11 6 0 2.099299 -2.105618 -1.540361 12 6 0 3.181333 0.363717 -1.595331 13 6 0 -2.646479 1.033145 -0.070509 14 6 0 -3.115013 0.072083 0.830167 15 6 0 -2.094168 2.208151 0.443247 16 6 0 -3.031711 0.278442 2.199908 17 6 0 -2.004610 2.419543 1.813192 18 6 0 -2.476412 1.454021 2.691570 19 1 0 -3.556273 -0.843945 0.453736 20 1 0 -1.731133 2.973729 -0.234963 21 1 0 -3.402252 -0.473660 2.885279 22 1 0 -1.572626 3.335823 2.195153 23 1 0 -2.415097 1.618763 3.760348 24 1 0 2.936329 1.024206 -2.428332 25 1 0 3.628104 0.980216 -0.815317 26 6 0 3.173703 -1.878661 -2.605362 27 6 0 4.087798 -0.778231 -2.070367 28 1 0 1.991357 -0.616710 4.684693 29 1 0 3.865448 -0.937276 0.857257 30 1 0 -0.306680 0.023402 1.133471 31 1 0 3.720311 -2.797289 -2.824160 32 1 0 2.707213 -1.545129 -3.536747 33 1 0 4.668740 -1.172909 -1.233204 34 1 0 2.513374 -2.645543 -0.685629 35 1 0 1.242623 -2.666271 -1.914007 36 1 0 4.006119 -1.027515 3.307373 37 1 0 -0.165116 -0.095257 3.583597 38 1 0 4.799276 -0.434918 -2.823143 39 8 0 -4.076745 -0.066303 -2.260833 40 1 0 -4.026344 -0.725092 -2.957424 41 1 0 -2.667396 2.054408 -2.582087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831742 0.000000 3 C 2.844711 1.396543 0.000000 4 C 2.776799 1.393187 2.400768 0.000000 5 C 4.130446 2.418137 1.385441 2.775115 0.000000 6 C 4.086536 2.417142 2.772050 1.390124 2.402095 7 C 4.624789 2.794096 2.403900 2.405510 1.390575 8 O 3.366128 4.587659 5.922231 4.550953 6.965518 9 Si 4.513267 5.361504 6.755477 4.935456 7.611319 10 H 2.407799 3.698033 5.010292 3.822191 6.103745 11 C 1.866473 2.895186 3.398028 3.946439 4.661467 12 C 1.867789 2.916184 3.248353 4.126084 4.579484 13 C 4.558193 4.741759 6.091967 3.895477 6.660000 14 C 5.062414 4.909630 6.178272 3.845708 6.549805 15 C 4.729936 4.706880 5.956372 3.835735 6.429334 16 C 5.655747 5.046823 6.142057 3.753727 6.219029 17 C 5.357985 4.847116 5.915535 3.741528 6.088762 18 C 5.790556 5.016791 6.011614 3.700957 5.980470 19 H 5.358289 5.348310 6.609322 4.396668 7.030462 20 H 4.785973 5.012216 6.234429 4.381021 6.828060 21 H 6.321094 5.566262 6.544656 4.249209 6.470746 22 H 5.838849 5.238825 6.160179 4.228339 6.244852 23 H 6.535580 5.518787 6.326566 4.167082 6.058507 24 H 2.425408 3.756068 4.264417 4.802869 5.569455 25 H 2.473726 2.864870 2.923321 4.026090 4.099006 26 C 2.702910 3.964136 4.213481 5.185347 5.543084 27 C 2.751688 3.719500 3.690940 5.068757 5.008308 28 H 5.707302 3.876733 3.384776 3.387647 2.147514 29 H 2.996251 2.153763 1.084016 3.387007 2.136242 30 H 2.881486 2.151213 3.388211 1.084986 3.860017 31 H 3.696604 4.748651 4.796585 5.978314 6.032845 32 H 3.001637 4.585495 5.056300 5.696799 6.420733 33 H 3.193011 3.625305 3.199545 5.018191 4.386888 34 H 2.456906 2.756545 2.892499 3.826190 4.007538 35 H 2.470222 3.550583 4.241763 4.327781 5.412013 36 H 4.986712 3.397113 2.142099 3.857833 1.082730 37 H 4.917134 3.392762 3.854377 2.141358 3.386449 38 H 3.697761 4.739072 4.655542 6.077357 5.927357 39 O 5.804578 6.615652 7.999204 6.100248 8.797944 40 H 5.946707 6.918876 8.274437 6.545479 9.150364 41 H 5.151301 6.126213 7.481643 5.798965 8.382903 6 7 8 9 10 6 C 0.000000 7 C 1.385601 0.000000 8 O 5.845984 6.934034 0.000000 9 Si 6.056195 7.311359 1.633332 0.000000 10 H 5.175287 6.173461 0.972334 2.275328 0.000000 11 C 5.074991 5.371764 4.138199 5.585660 3.377986 12 C 5.243482 5.430295 4.749358 5.894975 3.820690 13 C 4.736066 6.083418 2.914396 1.860424 3.055540 14 C 4.416138 5.791684 3.668587 2.848795 3.810736 15 C 4.539007 5.822323 3.800358 2.835396 3.701325 16 C 3.875266 5.224327 4.915089 4.146578 4.888329 17 C 4.012760 5.255594 5.015492 4.139642 4.803624 18 C 3.649563 4.933024 5.478117 4.658819 5.308019 19 H 5.004319 6.330812 3.626493 2.970770 3.930548 20 H 5.196286 6.379797 3.864646 2.951780 3.741902 21 H 4.128887 5.379332 5.668928 4.994075 5.663044 22 H 4.355287 5.432185 5.821420 4.982401 5.530419 23 H 3.746205 4.866521 6.523470 5.741911 6.300199 24 H 5.997379 6.321641 4.562008 5.660953 3.724484 25 H 4.951951 4.983682 5.466791 6.419573 4.515919 26 C 6.314974 6.467411 4.933925 6.462641 4.196018 27 C 6.098487 6.075881 5.590573 6.950895 4.721638 28 H 2.144664 1.082638 7.921980 8.199832 7.195899 29 H 3.856013 3.381919 6.304270 7.312422 5.361624 30 H 2.143484 3.384505 3.754870 3.931155 3.163500 31 H 7.009700 7.035543 5.811361 7.381482 5.139192 32 H 6.938541 7.249669 4.518066 6.086251 3.900876 33 H 5.849621 5.592940 6.321718 7.636271 5.417678 34 H 4.724113 4.801282 4.985728 6.329411 4.218032 35 H 5.478466 5.942640 3.700125 5.205022 3.142903 36 H 3.384135 2.148395 7.970674 8.671568 7.088916 37 H 1.082357 2.146583 6.155425 6.102143 5.614167 38 H 7.102829 7.041527 6.276293 7.639288 5.455476 39 O 7.115682 8.409322 2.625260 1.639626 3.499398 40 H 7.622620 8.862245 2.672560 2.241758 3.619113 41 H 6.926673 8.141898 2.555643 1.478192 3.057368 11 12 13 14 15 11 C 0.000000 12 C 2.696559 0.000000 13 C 5.876624 6.061073 0.000000 14 C 6.127874 6.753670 1.397992 0.000000 15 C 6.334704 5.948836 1.396292 2.398879 0.000000 16 C 6.782376 7.281004 2.423381 1.387701 2.772836 17 C 6.968893 6.537465 2.425371 2.776671 1.389049 18 C 7.177563 7.181668 2.799132 2.404659 2.402036 19 H 6.128110 7.145100 2.150820 1.084213 3.384251 20 H 6.494308 5.726699 2.151923 3.386618 1.085299 21 H 7.246836 8.007537 3.402696 2.145653 3.855738 22 H 7.552905 6.767666 3.404220 3.859294 2.147749 23 H 7.896094 7.847194 3.882261 3.386453 3.384307 24 H 3.359302 1.090947 6.060293 6.938522 5.912156 25 H 3.519275 1.089998 6.318855 7.000139 5.986334 26 C 1.529732 2.459366 6.984169 7.426723 7.331202 27 C 2.448875 1.533422 7.254722 7.811313 7.311185 28 H 6.401546 6.466527 6.844230 6.434813 6.531556 29 H 3.198886 2.859332 6.866476 7.053111 6.751454 30 H 4.179813 4.441667 2.818477 2.825084 2.905969 31 H 2.180419 3.434018 7.924067 8.264929 8.338977 32 H 2.160848 2.763617 6.879267 7.455442 7.278785 33 H 2.750694 2.169040 7.728581 8.148271 7.744610 34 H 1.092494 3.213934 6.366727 6.431320 6.786910 35 H 1.089880 3.611229 5.675323 5.832501 6.360096 36 H 5.319661 5.162586 7.740379 7.619461 7.475711 37 H 5.951812 6.183095 4.558831 4.038721 4.346116 38 H 3.424418 2.182449 8.072885 8.731535 8.073085 39 O 6.543807 7.301199 2.837599 3.240117 4.051642 40 H 6.437191 7.415619 3.650987 3.976413 4.888945 41 H 6.411895 6.167638 2.711353 3.971580 3.082997 16 17 18 19 20 16 C 0.000000 17 C 2.405992 0.000000 18 C 1.389991 1.387940 0.000000 19 H 2.141036 3.860846 3.384472 0.000000 20 H 3.858067 2.139358 3.380762 4.287200 0.000000 21 H 1.082909 3.387240 2.147245 2.464393 4.940956 22 H 3.387703 1.082624 2.145796 4.943466 2.462053 23 H 2.147474 2.145032 1.083137 4.277955 4.273904 24 H 7.589089 6.659608 7.462969 7.345079 5.513321 25 H 7.344195 6.380297 7.056052 7.520194 5.747375 26 C 8.139464 8.050659 8.431374 7.464670 7.295334 27 C 8.368943 7.900963 8.411174 8.050293 7.162811 28 H 5.675092 5.782050 5.312385 6.980603 7.138011 29 H 7.131022 6.829321 7.021552 7.433268 6.914522 30 H 2.937368 3.014379 3.030195 3.431353 3.550509 31 H 8.960534 9.027463 9.321818 8.216375 8.350259 32 H 8.316842 8.157312 8.640417 7.459682 7.142882 33 H 8.555093 8.168222 8.564918 8.402667 7.690869 34 H 6.901013 7.232661 7.287652 6.433080 7.056569 35 H 6.623109 7.092394 7.212446 5.653007 6.593332 36 H 7.243138 7.088275 6.968533 8.084968 7.840546 37 H 3.204935 3.583614 2.921997 4.675094 5.143198 38 H 9.330825 8.714151 9.322864 8.984455 7.807932 39 O 4.594470 5.202966 5.422061 2.871324 4.341410 40 H 5.347378 6.060934 6.249957 3.445448 5.134303 41 H 5.114123 4.459942 5.311157 4.290312 2.689001 21 22 23 24 25 21 H 0.000000 22 H 4.282052 0.000000 23 H 2.473551 2.471414 0.000000 24 H 8.405693 6.859363 8.203110 0.000000 25 H 8.076761 6.454410 7.606887 1.755649 0.000000 26 C 8.681264 8.530149 9.164547 2.917931 3.403516 27 C 8.986213 8.195151 9.057066 2.168594 2.208756 28 H 5.687651 5.875568 5.026787 7.360754 5.956444 29 H 7.559581 7.044287 7.376077 3.937736 2.555506 30 H 3.591444 3.701611 3.727074 4.919873 4.493972 31 H 9.419545 9.530149 10.024993 3.921114 4.279427 32 H 8.928382 8.659988 9.460225 2.807589 3.825125 33 H 9.088001 8.428342 9.105479 3.042514 2.427653 34 H 7.243141 7.795579 7.889287 4.084478 3.795467 35 H 7.029620 7.799741 7.996170 4.093017 4.493829 36 H 7.441026 7.169250 6.959884 6.184846 4.601136 37 H 3.333149 3.959946 2.833994 6.856781 5.907250 38 H 9.992630 8.944435 9.980338 2.399061 2.721326 39 O 5.206088 6.140105 6.469555 7.099329 7.908819 40 H 5.881317 7.004343 7.295083 7.198527 8.129407 41 H 6.068215 5.065823 6.362383 5.699710 6.626363 26 27 28 29 30 26 C 0.000000 27 C 1.527330 0.000000 28 H 7.492354 7.074742 0.000000 29 H 3.654374 2.940360 4.273669 0.000000 30 H 5.450668 5.497147 4.278071 4.290203 0.000000 31 H 1.091114 2.186286 8.007938 4.127171 6.311560 32 H 1.093770 2.155091 8.304606 4.584568 5.775359 33 H 2.148497 1.092752 6.519144 2.251850 5.638006 34 H 2.170142 2.807697 5.764462 2.669602 4.287785 35 H 2.197128 3.418210 6.950118 4.189097 4.349920 36 H 6.031402 5.384134 2.474881 2.455810 4.942722 37 H 7.254754 7.107815 2.476833 4.938357 2.457079 38 H 2.185019 1.091209 8.017796 3.830110 6.475773 39 O 7.481467 8.197736 9.239326 8.576684 5.073731 40 H 7.300366 8.162658 9.727611 8.767964 5.579567 41 H 7.041876 7.342911 9.035759 7.966009 4.848024 31 32 33 34 35 31 H 0.000000 32 H 1.761265 0.000000 33 H 2.463588 3.048351 0.000000 34 H 2.460292 3.062247 2.667225 0.000000 35 H 2.642816 2.456678 3.798934 1.767527 0.000000 36 H 6.388230 6.985489 4.590974 4.559645 6.130680 37 H 7.965981 7.813558 6.908623 5.648412 6.230208 38 H 2.597107 2.473566 1.757719 3.831602 4.295957 39 O 8.280682 7.059530 8.874915 7.250063 5.930919 40 H 8.020126 6.808000 8.875695 7.184504 5.711297 41 H 8.024984 6.538690 8.127358 7.247515 6.165987 36 37 38 39 40 36 H 0.000000 37 H 4.283060 0.000000 38 H 6.209951 8.112144 0.000000 39 O 9.862126 7.032712 8.901451 0.000000 40 H 10.191153 7.621727 8.831410 0.960095 0.000000 41 H 9.419118 6.992719 7.874392 2.566493 3.116607 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3442297 0.2088747 0.1442570 Leave Link 202 at Sat Mar 3 19:43:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.2028779485 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027950106 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.2000829379 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.84D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 393.788 Ang**2 GePol: Cavity volume = 495.816 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146746304 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.1854083075 Hartrees. Leave Link 301 at Sat Mar 3 19:43:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41171 LenP2D= 88813. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 19:43:21 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:43:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000024 0.000047 0.000032 Rot= 1.000000 -0.000005 -0.000025 -0.000077 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18660093334 Leave Link 401 at Sat Mar 3 19:43:29 2018, MaxMem= 3087007744 cpu: 86.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 7.98D-15 for 3184 2738. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-14 for 1534 1230. E= -1403.72582339810 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72582339810 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=8.17D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1403.72585147567 Delta-E= -0.000028077576 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72585147567 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=9.28D-05 DE=-2.81D-05 OVMax= 2.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.12D+00 E= -1403.72585272097 Delta-E= -0.000001245295 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72585272097 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-08 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.271D+00 0.769D+00 Coeff: -0.398D-01 0.271D+00 0.769D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=4.18D-05 DE=-1.25D-06 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.13D+00 1.04D+00 E= -1403.72585279621 Delta-E= -0.000000075242 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72585279621 IErMin= 4 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 8.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.688D-01 0.371D+00 0.697D+00 Coeff: 0.455D-03-0.688D-01 0.371D+00 0.697D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=1.96D-05 DE=-7.52D-08 OVMax= 5.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.14D+00 1.16D+00 8.00D-01 E= -1403.72585283045 Delta-E= -0.000000034240 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72585283045 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.460D-01 0.108D+00 0.296D+00 0.640D+00 Coeff: 0.261D-02-0.460D-01 0.108D+00 0.296D+00 0.640D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=4.04D-06 DE=-3.42D-08 OVMax= 1.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.14D+00 1.17D+00 8.70D-01 9.09D-01 E= -1403.72585283234 Delta-E= -0.000000001886 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72585283234 IErMin= 6 ErrMin= 6.61D-07 ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.132D-01 0.614D-02 0.554D-01 0.285D+00 0.665D+00 Coeff: 0.113D-02-0.132D-01 0.614D-02 0.554D-01 0.285D+00 0.665D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.16D-06 DE=-1.89D-09 OVMax= 5.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.14D+00 1.18D+00 8.74D-01 9.74D-01 CP: 9.48D-01 E= -1403.72585283257 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72585283257 IErMin= 7 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-05 0.247D-02-0.147D-01-0.250D-01 0.397D-02 0.230D+00 Coeff-Com: 0.803D+00 Coeff: -0.859D-05 0.247D-02-0.147D-01-0.250D-01 0.397D-02 0.230D+00 Coeff: 0.803D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.06D-06 DE=-2.35D-10 OVMax= 2.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 1.14D+00 1.18D+00 8.80D-01 1.01D+00 CP: 1.04D+00 8.81D-01 E= -1403.72585283270 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72585283270 IErMin= 8 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.217D-02-0.694D-02-0.152D-01-0.219D-01 0.391D-01 Coeff-Com: 0.345D+00 0.658D+00 Coeff: -0.980D-04 0.217D-02-0.694D-02-0.152D-01-0.219D-01 0.391D-01 Coeff: 0.345D+00 0.658D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=3.44D-07 DE=-1.26D-10 OVMax= 5.54D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72585283 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398791691633D+03 PE=-6.869267580714D+03 EE= 2.282564627940D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 19:57:04 2018, MaxMem= 3087007744 cpu: 9711.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:57:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.66966652D+02 Leave Link 801 at Sat Mar 3 19:57:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:57:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:57:05 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:57:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:57:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41171 LenP2D= 88813. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 19:57:25 2018, MaxMem= 3087007744 cpu: 240.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:57:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:01:19 2018, MaxMem= 3087007744 cpu: 2801.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56586288D+00-3.96071568D-01 5.49811347D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000173117 -0.000198507 0.000166336 2 6 -0.000019306 -0.000019184 0.000040146 3 6 0.000005585 0.000008486 0.000009980 4 6 0.000002637 -0.000019859 0.000072998 5 6 0.000052542 0.000027583 0.000013391 6 6 0.000052733 0.000002302 0.000082139 7 6 0.000072060 0.000026554 0.000042051 8 8 -0.000084908 0.000067074 -0.000177066 9 14 -0.000037458 0.000025693 -0.000082042 10 1 0.000080070 -0.000003282 0.000052500 11 6 0.000068361 -0.000345226 0.000220928 12 6 -0.000121939 0.000042982 0.000005193 13 6 0.000025105 -0.000014148 -0.000034048 14 6 0.000015791 -0.000009659 -0.000047830 15 6 0.000058782 -0.000031637 -0.000036209 16 6 0.000030328 -0.000026702 -0.000033030 17 6 0.000070737 -0.000050637 -0.000023656 18 6 0.000062841 -0.000038373 -0.000038857 19 1 -0.000001442 0.000000223 -0.000004017 20 1 0.000002725 -0.000001058 -0.000001039 21 1 0.000001794 0.000000983 -0.000002099 22 1 0.000010105 0.000005979 0.000005426 23 1 0.000005335 0.000000157 0.000010704 24 1 -0.000017120 0.000016735 -0.000012375 25 1 0.000001972 0.000005380 0.000005330 26 6 -0.000131098 -0.000025542 0.000009031 27 6 -0.000075457 0.000143271 -0.000044784 28 1 0.000004668 0.000001225 0.000009648 29 1 -0.000000893 0.000001646 -0.000002824 30 1 -0.000006898 0.000001801 0.000001515 31 1 -0.000018663 0.000017275 -0.000005886 32 1 0.000004880 -0.000017083 0.000045678 33 1 -0.000005961 0.000009199 -0.000012850 34 1 -0.000227040 0.000196023 -0.000329982 35 1 0.000324782 0.000216452 0.000104373 36 1 0.000004535 0.000000077 0.000000472 37 1 -0.000005932 0.000003225 0.000011185 38 1 -0.000023222 -0.000005266 0.000017121 39 8 -0.000005159 -0.000081798 -0.000108562 40 1 -0.000002261 0.000064010 0.000075483 41 1 -0.000000495 0.000003626 -0.000004476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345226 RMS 0.000082990 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:01:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 300 Point Number: 245 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.580478 -0.394974 -1.003480 2 6 1.765757 -0.459332 0.817730 3 6 2.976956 -0.749867 1.449330 4 6 0.640953 -0.217895 1.603539 5 6 3.059858 -0.803459 2.831250 6 6 0.720781 -0.280402 2.989961 7 6 1.927835 -0.571623 3.604861 8 8 -1.460230 -0.193236 -2.433241 9 14 -2.693382 0.739616 -1.907033 10 1 -0.586315 -0.112318 -2.014722 11 6 2.099299 -2.105618 -1.540361 12 6 3.181333 0.363717 -1.595331 13 6 -2.646479 1.033145 -0.070509 14 6 -3.115013 0.072083 0.830167 15 6 -2.094168 2.208151 0.443247 16 6 -3.031711 0.278442 2.199908 17 6 -2.004610 2.419543 1.813192 18 6 -2.476412 1.454021 2.691570 19 1 -3.556273 -0.843945 0.453736 20 1 -1.731133 2.973729 -0.234963 21 1 -3.402252 -0.473660 2.885279 22 1 -1.572626 3.335823 2.195153 23 1 -2.415097 1.618763 3.760348 24 1 2.936329 1.024206 -2.428332 25 1 3.628104 0.980216 -0.815317 26 6 3.173703 -1.878661 -2.605362 27 6 4.087798 -0.778231 -2.070367 28 1 1.991357 -0.616710 4.684693 29 1 3.865448 -0.937276 0.857257 30 1 -0.306680 0.023402 1.133471 31 1 3.720311 -2.797289 -2.824160 32 1 2.707213 -1.545129 -3.536747 33 1 4.668740 -1.172909 -1.233204 34 1 2.513374 -2.645543 -0.685629 35 1 1.242623 -2.666271 -1.914007 36 1 4.006119 -1.027515 3.307373 37 1 -0.165116 -0.095257 3.583597 38 1 4.799276 -0.434918 -2.823143 39 8 -4.076745 -0.066303 -2.260833 40 1 -4.026344 -0.725092 -2.957424 41 1 -2.667396 2.054408 -2.582087 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11524 NET REACTION COORDINATE UP TO THIS POINT = 28.43177 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. Point Number246 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:01:20 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.577703 -0.397204 -1.001087 2 6 0 1.765115 -0.460484 0.819844 3 6 0 2.977265 -0.749949 1.450092 4 6 0 0.641178 -0.218863 1.606877 5 6 0 3.061957 -0.802467 2.831955 6 6 0 0.722829 -0.280182 2.993279 7 6 0 1.930805 -0.570489 3.606838 8 8 0 -1.460306 -0.190857 -2.437061 9 14 0 -2.693983 0.740154 -1.908765 10 1 0 -0.587685 -0.113909 -2.014308 11 6 0 2.099867 -2.106334 -1.539007 12 6 0 3.175755 0.365802 -1.595145 13 6 0 -2.645264 1.032654 -0.072063 14 6 0 -3.114462 0.071741 0.828404 15 6 0 -2.091535 2.206924 0.441963 16 6 0 -3.030429 0.277489 2.198225 17 6 0 -2.001243 2.417702 1.811961 18 6 0 -2.473739 1.452323 2.690148 19 1 0 -3.556918 -0.843634 0.451722 20 1 0 -1.727930 2.972391 -0.236079 21 1 0 -3.401467 -0.474525 2.883418 22 1 0 -1.568005 3.333349 2.194153 23 1 0 -2.411787 1.616587 3.758989 24 1 0 2.927674 1.026006 -2.427580 25 1 0 3.622112 0.983201 -0.815583 26 6 0 3.172633 -1.877165 -2.604607 27 6 0 4.084534 -0.773725 -2.071629 28 1 0 1.995769 -0.614715 4.686647 29 1 0 3.865052 -0.937398 0.856937 30 1 0 -0.307122 0.021683 1.137750 31 1 0 3.721340 -2.794376 -2.823855 32 1 0 2.703939 -1.545345 -3.535422 33 1 0 4.668390 -1.166416 -1.235442 34 1 0 2.512674 -2.646516 -0.685547 35 1 0 1.244678 -2.666384 -1.913690 36 1 0 4.008911 -1.025813 3.307051 37 1 0 -0.162338 -0.094866 3.588017 38 1 0 4.793507 -0.428515 -2.825947 39 8 0 -4.077013 -0.066723 -2.261924 40 1 0 -4.025149 -0.728313 -2.955686 41 1 0 -2.670324 2.055318 -2.583163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831643 0.000000 3 C 2.844553 1.396535 0.000000 4 C 2.776753 1.393211 2.400820 0.000000 5 C 4.130310 2.418128 1.385452 2.775172 0.000000 6 C 4.086498 2.417166 2.772109 1.390158 2.402150 7 C 4.624682 2.794082 2.403921 2.405541 1.390598 8 O 3.366615 4.591674 5.925756 4.557461 6.970471 9 Si 4.512733 5.363804 6.757616 4.939914 7.614785 10 H 2.407442 3.699756 5.011535 3.825454 6.105757 11 C 1.866316 2.895697 3.397694 3.948025 4.661652 12 C 1.867847 2.916303 3.249272 4.125391 4.580067 13 C 4.554232 4.740928 6.091589 3.896901 6.661333 14 C 5.057999 4.908524 6.178252 3.846466 6.551840 15 C 4.725165 4.704425 5.954171 3.835256 6.428606 16 C 5.650282 5.043985 6.140661 3.751901 6.219734 17 C 5.352177 4.842903 5.911895 3.738439 6.086532 18 C 5.784475 5.012460 6.008426 3.697168 5.978973 19 H 5.354838 5.348491 6.610678 4.398720 7.033969 20 H 4.781905 5.010086 6.232002 4.381011 6.826815 21 H 6.315654 5.563462 6.543584 4.247105 6.471942 22 H 5.832843 5.233697 6.155195 4.224167 6.240858 23 H 6.529143 5.513557 6.322450 4.161857 6.055830 24 H 2.425455 3.755923 4.265304 4.801521 5.569924 25 H 2.473770 2.864836 2.924537 4.024827 4.099624 26 C 2.702843 3.964209 4.213000 5.186022 5.542872 27 C 2.751732 3.720005 3.691765 5.069119 5.009154 28 H 5.707224 3.876746 3.384806 3.387713 2.147531 29 H 2.996002 2.153731 1.084037 3.387043 2.136320 30 H 2.881433 2.151213 3.388241 1.084996 3.860084 31 H 3.696497 4.748727 4.795826 5.979301 6.032468 32 H 3.001581 4.585483 5.055958 5.697173 6.420556 33 H 3.193581 3.626506 3.200850 5.019469 4.388258 34 H 2.456245 2.757496 2.893746 3.827689 4.009371 35 H 2.468385 3.550923 4.241416 4.330007 5.412747 36 H 4.986580 3.397119 2.142123 3.857899 1.082738 37 H 4.917218 3.392866 3.854473 2.141479 3.386504 38 H 3.697633 4.739617 4.656884 6.077476 5.928741 39 O 5.802994 6.616858 8.000544 6.103450 8.800785 40 H 5.943234 6.917623 8.273158 6.546077 9.150375 41 H 5.153985 6.130484 7.485448 5.804686 8.387460 6 7 8 9 10 6 C 0.000000 7 C 1.385619 0.000000 8 O 5.853431 6.940640 0.000000 9 Si 6.061825 7.316305 1.633351 0.000000 10 H 5.178902 6.176451 0.972682 2.275314 0.000000 11 C 5.076681 5.372814 4.141302 5.587505 3.379142 12 C 5.242878 5.430209 4.744655 5.890019 3.816975 13 C 4.739611 6.086443 2.914502 1.860485 3.052958 14 C 4.419879 5.795418 3.669939 2.848802 3.807897 15 C 4.540435 5.823202 3.799550 2.835538 3.698797 16 C 3.876861 5.226576 4.916352 4.146640 4.885246 17 C 4.011815 5.254700 5.015116 4.139790 4.800785 18 C 3.648494 4.932758 5.478627 4.658936 5.304921 19 H 5.009314 6.335967 3.628632 2.970680 3.928123 20 H 5.197519 6.380153 3.862911 2.951951 3.739987 21 H 4.130333 5.381976 5.670633 4.994096 5.659959 22 H 4.352485 5.429300 5.820633 4.982612 5.527726 23 H 3.742975 4.864623 6.524048 5.742055 6.297056 24 H 5.996097 6.321135 4.553593 5.652779 3.718595 25 H 4.950698 4.983200 5.462470 6.414606 4.512536 26 C 6.315713 6.467735 4.933136 6.461558 4.194939 27 C 6.099011 6.076581 5.587354 6.947420 4.718926 28 H 2.144710 1.082665 7.929144 8.205419 7.199155 29 H 3.856093 3.381995 6.306123 7.313291 5.361813 30 H 2.143575 3.384581 3.762218 3.936312 3.167423 31 H 7.010798 7.036015 5.811831 7.381508 5.138868 32 H 6.938975 7.249825 4.514640 6.083345 3.898408 33 H 5.851064 5.594388 6.321117 7.634980 5.416708 34 H 4.726187 4.803440 4.988250 6.330487 4.218048 35 H 5.481298 5.944727 3.703929 5.207454 3.143693 36 H 3.384192 2.148422 7.975231 8.674800 7.090636 37 H 1.082394 2.146583 6.164050 6.109100 5.618481 38 H 7.103226 7.042439 6.270398 7.633447 5.451143 39 O 7.120479 8.413681 2.625498 1.639679 3.498422 40 H 7.624585 8.863691 2.671376 2.241527 3.616607 41 H 6.932875 8.147476 2.555541 1.478184 3.060478 11 12 13 14 15 11 C 0.000000 12 C 2.696691 0.000000 13 C 5.875495 6.053820 0.000000 14 C 6.126816 6.747362 1.397978 0.000000 15 C 6.332163 5.940024 1.396334 2.398900 0.000000 16 C 6.780078 7.274213 2.423393 1.387733 2.772850 17 C 6.965271 6.528397 2.425421 2.776720 1.389055 18 C 7.174097 7.173635 2.799170 2.404708 2.402048 19 H 6.128346 7.140118 2.150796 1.084237 3.384280 20 H 6.491771 5.717297 2.151972 3.386645 1.085306 21 H 7.244675 8.001470 3.402690 2.145661 3.855748 22 H 7.548504 6.757837 3.404324 3.859389 2.147810 23 H 7.892016 7.839122 3.882325 3.386536 3.384334 24 H 3.359521 1.091038 6.050301 6.929608 5.900958 25 H 3.519346 1.090015 6.311519 6.993917 5.977013 26 C 1.529330 2.459659 6.980598 7.423703 7.326175 27 C 2.449170 1.533440 7.249237 7.807083 7.303851 28 H 6.402697 6.466428 6.848236 6.439854 6.533379 29 H 3.197318 2.861147 6.865009 7.052147 6.748325 30 H 4.181756 4.440447 2.820038 2.824775 2.905774 31 H 2.180232 3.434256 7.921626 8.263281 8.334752 32 H 2.159927 2.764013 6.874221 7.450620 7.272942 33 H 2.751892 2.169110 7.725212 8.146489 7.738844 34 H 1.091146 3.215758 6.365295 6.430057 6.784239 35 H 1.088756 3.608972 5.675044 5.832539 6.358345 36 H 5.319423 5.163551 7.741688 7.621729 7.474942 37 H 5.953987 6.182253 4.564253 4.044534 4.349448 38 H 3.424469 2.182415 8.065619 8.725853 8.064030 39 O 6.544957 7.296185 2.837962 3.239724 4.052481 40 H 6.435972 7.409533 3.649708 3.973509 4.888609 41 H 6.415943 6.165004 2.711475 3.971225 3.083726 16 17 18 19 20 16 C 0.000000 17 C 2.406021 0.000000 18 C 1.390010 1.387956 0.000000 19 H 2.141117 3.860919 3.384560 0.000000 20 H 3.858087 2.139357 3.380775 4.287227 0.000000 21 H 1.082905 3.387274 2.147271 2.464459 4.940973 22 H 3.387770 1.082670 2.145839 4.943585 2.462091 23 H 2.147530 2.145053 1.083163 4.278087 4.273925 24 H 7.580062 6.648665 7.453063 7.337293 5.501430 25 H 7.337396 6.370550 7.047668 7.515442 5.737216 26 C 8.135583 8.044933 8.426235 7.462988 7.289968 27 C 8.364173 7.893298 8.404805 8.047607 7.154534 28 H 5.678991 5.782342 5.313677 6.987083 7.139082 29 H 7.129001 6.825114 7.017955 7.433615 6.911047 30 H 2.933674 3.010899 3.025045 3.432285 3.551446 31 H 8.957903 9.022445 9.317601 8.216316 8.345461 32 H 8.311463 8.151012 8.634355 7.455740 7.137021 33 H 8.552587 8.161898 8.560260 8.402762 7.683838 34 H 6.898691 7.229059 7.284237 6.433018 7.053854 35 H 6.621991 7.089740 7.210110 5.654460 6.591400 36 H 7.244336 7.086257 6.967530 8.088749 7.839052 37 H 3.208756 3.584543 2.922762 4.681899 5.146149 38 H 9.324952 8.705158 9.315456 8.980259 7.797610 39 O 4.594209 5.203627 5.422269 2.870185 4.342633 40 H 5.344521 6.060039 6.247998 3.441361 5.135045 41 H 5.113905 4.460505 5.311314 4.289581 2.690341 21 22 23 24 25 21 H 0.000000 22 H 4.282122 0.000000 23 H 2.473628 2.471427 0.000000 24 H 8.397399 6.848019 8.193428 0.000000 25 H 8.070826 6.443525 7.598409 1.755737 0.000000 26 C 8.677823 8.523567 9.159006 2.918860 3.403576 27 C 8.982328 8.186338 9.050518 2.168884 2.208681 28 H 5.692226 5.873689 5.026510 7.360207 5.955910 29 H 7.557987 7.038858 7.371800 3.939757 2.558327 30 H 3.587276 3.697694 3.720782 4.917738 4.492094 31 H 9.417487 9.524000 10.020263 3.922022 4.279379 32 H 8.923237 8.653276 9.453936 2.808775 3.825456 33 H 9.086601 8.420370 9.100459 3.042697 2.427310 34 H 7.241003 7.791238 7.885319 4.085869 3.797710 35 H 7.028738 7.796303 7.993301 4.090269 4.491937 36 H 7.442921 7.165390 6.957865 6.185873 4.602375 37 H 3.336548 3.958714 2.831664 6.855067 5.905589 38 H 9.987821 8.934308 9.972968 2.399096 2.721520 39 O 5.205499 6.141029 6.469769 7.091343 7.903846 40 H 5.877800 7.003963 7.293034 7.190151 8.123418 41 H 6.067799 5.066677 6.362564 5.693967 6.623332 26 27 28 29 30 26 C 0.000000 27 C 1.527484 0.000000 28 H 7.492741 7.075487 0.000000 29 H 3.653067 2.941336 4.273759 0.000000 30 H 5.451565 5.497220 4.278198 4.290190 0.000000 31 H 1.091066 2.186500 8.008505 4.125197 6.312924 32 H 1.093707 2.155024 8.304818 4.583732 5.775864 33 H 2.148736 1.092842 6.520615 2.252965 5.639091 34 H 2.170308 2.810571 5.766791 2.670069 4.288934 35 H 2.194822 3.416414 6.952548 4.187138 4.352594 36 H 6.030909 5.385115 2.474879 2.455926 4.942799 37 H 7.255840 7.108330 2.476824 4.938474 2.457307 38 H 2.185134 1.091242 8.018795 3.832053 6.475338 39 O 7.480141 8.194322 9.244545 8.576816 5.077172 40 H 7.297341 8.157853 9.729831 8.765562 5.580540 41 H 7.043083 7.341202 9.041661 7.968800 4.854439 31 32 33 34 35 31 H 0.000000 32 H 1.761111 0.000000 33 H 2.463780 3.048371 0.000000 34 H 2.460710 3.061200 2.672114 0.000000 35 H 2.641711 2.452792 3.798912 1.765373 0.000000 36 H 6.387372 6.985149 4.592268 4.561386 6.130953 37 H 7.967585 7.814271 6.910131 5.650660 6.233874 38 H 2.597469 2.473249 1.757800 3.834454 4.293537 39 O 8.280711 7.056163 8.873842 7.250122 5.932951 40 H 8.018359 6.803254 8.872925 7.181654 5.710775 41 H 8.026882 6.538675 8.127278 7.250631 6.170081 36 37 38 39 40 36 H 0.000000 37 H 4.283097 0.000000 38 H 6.211765 8.112377 0.000000 39 O 9.864862 7.038984 8.895794 0.000000 40 H 10.191001 7.625131 8.824704 0.960050 0.000000 41 H 9.423384 6.999768 7.870015 2.566131 3.118161 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3440344 0.2090354 0.1442985 Leave Link 202 at Sat Mar 3 20:01:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.2909991778 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027957662 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.2882034116 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 393.803 Ang**2 GePol: Cavity volume = 495.816 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146766936 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.2735267179 Hartrees. Leave Link 301 at Sat Mar 3 20:01:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41175 LenP2D= 88828. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 20:01:23 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:01:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000065 -0.000002 Rot= 1.000000 -0.000009 -0.000026 -0.000074 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18675575650 Leave Link 401 at Sat Mar 3 20:01:31 2018, MaxMem= 3087007744 cpu: 87.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1952. Iteration 1 A*A^-1 deviation from orthogonality is 5.95D-15 for 1331 1143. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1952. Iteration 1 A^-1*A deviation from orthogonality is 8.99D-09 for 1770 1711. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 395. Iteration 2 A*A^-1 deviation from orthogonality is 1.35D-14 for 1807 374. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 2851. Iteration 2 A^-1*A deviation from orthogonality is 9.99D-16 for 1976 344. E= -1403.72584058494 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72584058494 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=8.78D-04 OVMax= 9.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1403.72586415020 Delta-E= -0.000023565256 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72586415020 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.107D+01 Coeff: -0.750D-01 0.107D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.32D-04 DE=-2.36D-05 OVMax= 3.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.10D+00 E= -1403.72586507888 Delta-E= -0.000000928681 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72586507888 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.504D+00 0.558D+00 Coeff: -0.620D-01 0.504D+00 0.558D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=7.34D-05 DE=-9.29D-07 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.81D-07 CP: 1.00D+00 1.12D+00 7.80D-01 E= -1403.72586553224 Delta-E= -0.000000453363 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72586553224 IErMin= 4 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-02-0.536D-01 0.112D+00 0.944D+00 Coeff: -0.224D-02-0.536D-01 0.112D+00 0.944D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=1.84D-05 DE=-4.53D-07 OVMax= 3.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.13D+00 8.95D-01 1.07D+00 E= -1403.72586555417 Delta-E= -0.000000021927 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72586555417 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.568D-01 0.220D-01 0.450D+00 0.582D+00 Coeff: 0.267D-02-0.568D-01 0.220D-01 0.450D+00 0.582D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.72D-06 DE=-2.19D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 1.00D+00 1.13D+00 9.02D-01 1.13D+00 8.06D-01 E= -1403.72586555774 Delta-E= -0.000000003574 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72586555774 IErMin= 6 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.161D-01-0.280D-02 0.667D-01 0.236D+00 0.715D+00 Coeff: 0.129D-02-0.161D-01-0.280D-02 0.667D-01 0.236D+00 0.715D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=3.38D-06 DE=-3.57D-09 OVMax= 5.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.13D+00 9.10D-01 1.14D+00 8.79D-01 CP: 9.47D-01 E= -1403.72586555819 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72586555819 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03 0.107D-02-0.326D-02-0.304D-01 0.123D-01 0.247D+00 Coeff-Com: 0.773D+00 Coeff: 0.124D-03 0.107D-02-0.326D-02-0.304D-01 0.123D-01 0.247D+00 Coeff: 0.773D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=7.20D-07 DE=-4.49D-10 OVMax= 2.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.13D+00 9.11D-01 1.15D+00 8.98D-01 CP: 1.03D+00 9.37D-01 E= -1403.72586555816 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72586555819 IErMin= 8 ErrMin= 6.92D-08 ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-04 0.239D-02-0.132D-02-0.232D-01-0.214D-01 0.407D-01 Coeff-Com: 0.376D+00 0.627D+00 Coeff: -0.867D-04 0.239D-02-0.132D-02-0.232D-01-0.214D-01 0.407D-01 Coeff: 0.376D+00 0.627D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=2.57D-07 DE= 2.68D-11 OVMax= 5.11D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72586556 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 KE= 1.398794033572D+03 PE=-6.869443711063D+03 EE= 2.282650285215D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 20:15:06 2018, MaxMem= 3087007744 cpu: 9706.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:15:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67227389D+02 Leave Link 801 at Sat Mar 3 20:15:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:15:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:15:07 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:15:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:15:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41175 LenP2D= 88828. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 20:15:27 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:15:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:19:22 2018, MaxMem= 3087007744 cpu: 2807.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56786111D+00-3.99214605D-01 5.55007973D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000187621 -0.000091544 0.000121775 2 6 -0.000013323 -0.000025367 0.000056927 3 6 0.000013034 -0.000004969 0.000018051 4 6 0.000013602 -0.000027328 0.000084682 5 6 0.000048707 0.000026874 0.000011383 6 6 0.000050719 0.000005672 0.000071099 7 6 0.000078091 0.000028774 0.000043335 8 8 0.000174721 0.000098213 -0.000018670 9 14 -0.000032599 0.000029890 -0.000104136 10 1 -0.000169974 -0.000019362 -0.000078120 11 6 0.000000087 0.000304971 -0.000121379 12 6 -0.000146330 0.000057179 -0.000009142 13 6 0.000037814 -0.000000762 -0.000030425 14 6 0.000012348 -0.000011258 -0.000038205 15 6 0.000057544 -0.000041897 -0.000030372 16 6 0.000035563 -0.000009947 -0.000033539 17 6 0.000082548 -0.000039671 -0.000025650 18 6 0.000055809 -0.000055061 -0.000033566 19 1 0.000005694 0.000013187 0.000006930 20 1 -0.000001347 -0.000004260 -0.000000020 21 1 0.000000207 0.000002450 0.000001787 22 1 -0.000008956 -0.000017530 -0.000007751 23 1 -0.000002273 -0.000003505 -0.000006685 24 1 0.000012848 -0.000026703 0.000022647 25 1 -0.000006262 0.000002558 -0.000003786 26 6 0.000059619 0.000134400 -0.000024871 27 6 -0.000048332 0.000082680 -0.000031042 28 1 0.000000852 0.000001511 -0.000009135 29 1 -0.000005633 0.000001820 0.000007882 30 1 0.000006369 -0.000003925 -0.000000004 31 1 0.000010731 -0.000004207 0.000003584 32 1 0.000013514 -0.000001004 -0.000004589 33 1 -0.000040465 0.000029003 -0.000045993 34 1 0.000223067 -0.000177733 0.000304351 35 1 -0.000291338 -0.000208601 -0.000096008 36 1 -0.000001841 0.000003115 -0.000001140 37 1 0.000010039 -0.000002222 -0.000008548 38 1 -0.000033551 -0.000023866 0.000035778 39 8 -0.000007745 -0.000047418 -0.000071430 40 1 -0.000002334 0.000029973 0.000041310 41 1 -0.000003605 -0.000004130 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304971 RMS 0.000075734 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:19:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 300 Point Number: 246 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.577703 -0.397204 -1.001087 2 6 1.765115 -0.460484 0.819844 3 6 2.977265 -0.749949 1.450092 4 6 0.641178 -0.218863 1.606877 5 6 3.061957 -0.802467 2.831955 6 6 0.722829 -0.280182 2.993279 7 6 1.930805 -0.570489 3.606838 8 8 -1.460306 -0.190857 -2.437061 9 14 -2.693983 0.740154 -1.908765 10 1 -0.587685 -0.113909 -2.014308 11 6 2.099867 -2.106334 -1.539007 12 6 3.175755 0.365802 -1.595145 13 6 -2.645264 1.032654 -0.072063 14 6 -3.114462 0.071741 0.828404 15 6 -2.091535 2.206924 0.441963 16 6 -3.030429 0.277489 2.198225 17 6 -2.001243 2.417702 1.811961 18 6 -2.473739 1.452323 2.690148 19 1 -3.556918 -0.843634 0.451722 20 1 -1.727930 2.972391 -0.236079 21 1 -3.401467 -0.474525 2.883418 22 1 -1.568005 3.333349 2.194153 23 1 -2.411787 1.616587 3.758989 24 1 2.927674 1.026006 -2.427580 25 1 3.622112 0.983201 -0.815583 26 6 3.172633 -1.877165 -2.604607 27 6 4.084534 -0.773725 -2.071629 28 1 1.995769 -0.614715 4.686647 29 1 3.865052 -0.937398 0.856937 30 1 -0.307122 0.021683 1.137750 31 1 3.721340 -2.794376 -2.823855 32 1 2.703939 -1.545345 -3.535422 33 1 4.668390 -1.166416 -1.235442 34 1 2.512674 -2.646516 -0.685547 35 1 1.244678 -2.666384 -1.913690 36 1 4.008911 -1.025813 3.307051 37 1 -0.162338 -0.094866 3.588017 38 1 4.793507 -0.428515 -2.825947 39 8 -4.077013 -0.066723 -2.261924 40 1 -4.025149 -0.728313 -2.955686 41 1 -2.670324 2.055318 -2.583163 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11421 NET REACTION COORDINATE UP TO THIS POINT = 28.54599 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. Point Number247 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:19:22 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.574662 -0.399380 -0.999012 2 6 0 1.764490 -0.461579 0.821787 3 6 0 2.977572 -0.749988 1.450751 4 6 0 0.641445 -0.220000 1.610050 5 6 0 3.064009 -0.801436 2.832543 6 6 0 0.724856 -0.280149 2.996390 7 6 0 1.933721 -0.569401 3.608669 8 8 0 -1.460187 -0.188576 -2.440230 9 14 0 -2.694456 0.740732 -1.910461 10 1 0 -0.588972 -0.114911 -2.014596 11 6 0 2.101194 -2.107276 -1.536726 12 6 0 3.170049 0.367683 -1.594994 13 6 0 -2.643995 1.032187 -0.073589 14 6 0 -3.113891 0.071453 0.826688 15 6 0 -2.088874 2.205684 0.440705 16 6 0 -3.029263 0.276621 2.196567 17 6 0 -1.997969 2.415874 1.810733 18 6 0 -2.471263 1.450695 2.688730 19 1 0 -3.557502 -0.843270 0.449826 20 1 0 -1.724719 2.971041 -0.237165 21 1 0 -3.400917 -0.475237 2.881599 22 1 0 -1.563701 3.330922 2.193109 23 1 0 -2.408925 1.614560 3.757592 24 1 0 2.919456 1.027126 -2.427152 25 1 0 3.615790 0.986229 -0.815980 26 6 0 3.171169 -1.874849 -2.604864 27 6 0 4.080896 -0.769612 -2.072519 28 1 0 2.000075 -0.612734 4.688419 29 1 0 3.864760 -0.937323 0.856709 30 1 0 -0.307509 0.019607 1.141803 31 1 0 3.721926 -2.790598 -2.825180 32 1 0 2.700211 -1.543951 -3.534791 33 1 0 4.665821 -1.161132 -1.236947 34 1 0 2.520556 -2.644753 -0.683132 35 1 0 1.246657 -2.672680 -1.907854 36 1 0 4.011668 -1.023899 3.306637 37 1 0 -0.159640 -0.094821 3.592087 38 1 0 4.788523 -0.422996 -2.827011 39 8 0 -4.077143 -0.067038 -2.263091 40 1 0 -4.024113 -0.731041 -2.954340 41 1 0 -2.673069 2.056205 -2.584221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831723 0.000000 3 C 2.844718 1.396547 0.000000 4 C 2.776738 1.393179 2.400782 0.000000 5 C 4.130450 2.418138 1.385448 2.775135 0.000000 6 C 4.086517 2.417158 2.772089 1.390149 2.402129 7 C 4.624776 2.794097 2.403923 2.405523 1.390598 8 O 3.366282 4.594978 5.928628 4.563180 6.974675 9 Si 4.511759 5.365904 6.759578 4.944213 7.618024 10 H 2.406999 3.701895 5.013201 3.829233 6.108219 11 C 1.866355 2.895561 3.396364 3.949035 4.660766 12 C 1.867844 2.916179 3.250046 4.124502 4.580521 13 C 4.550040 4.740019 6.091123 3.898298 6.662514 14 C 5.053453 4.907417 6.178199 3.847226 6.553765 15 C 4.720237 4.701906 5.951895 3.834834 6.427741 16 C 5.644894 5.041332 6.139400 3.750298 6.220501 17 C 5.346402 4.838785 5.908323 3.735587 6.084308 18 C 5.778557 5.008380 6.005447 3.693741 5.977626 19 H 5.351194 5.348611 6.611940 4.400652 7.037293 20 H 4.777663 5.007878 6.229499 4.381059 6.825439 21 H 6.310410 5.560975 6.542777 4.245312 6.473336 22 H 5.827015 5.228808 6.150453 4.220388 6.237063 23 H 6.523051 5.508783 6.318778 4.157199 6.053574 24 H 2.425485 3.755768 4.266104 4.800381 5.570362 25 H 2.473786 2.864567 2.925721 4.023349 4.100235 26 C 2.702703 3.964595 4.213170 5.186861 5.543383 27 C 2.751490 3.719896 3.692037 5.068847 5.009461 28 H 5.707308 3.876750 3.384795 3.387694 2.147520 29 H 2.996270 2.153762 1.084013 3.387010 2.136255 30 H 2.881182 2.151076 3.388138 1.084979 3.860032 31 H 3.696425 4.749342 4.796012 5.980685 6.033195 32 H 3.001180 4.585507 5.055981 5.697434 6.420796 33 H 3.192514 3.625670 3.200460 5.018637 4.388158 34 H 2.456867 2.757293 2.890061 3.830035 4.006635 35 H 2.470116 3.550783 4.239462 4.331001 5.410701 36 H 4.986746 3.397131 2.142125 3.857858 1.082734 37 H 4.917189 3.392838 3.854435 2.141467 3.386462 38 H 3.697438 4.739198 4.656793 6.076757 5.928551 39 O 5.800969 6.617915 8.001753 6.106528 8.803458 40 H 5.939662 6.916622 8.272169 6.546926 9.150652 41 H 5.156162 6.134497 7.489022 5.810251 8.391752 6 7 8 9 10 6 C 0.000000 7 C 1.385608 0.000000 8 O 5.860003 6.946425 0.000000 9 Si 6.067214 7.321016 1.633306 0.000000 10 H 5.182994 6.179939 0.972423 2.275090 0.000000 11 C 5.077582 5.372914 4.145017 5.590088 3.381548 12 C 5.242086 5.429986 4.739507 5.884820 3.813030 13 C 4.743011 6.089302 2.914215 1.860535 3.050649 14 C 4.423484 5.799009 3.670846 2.848833 3.805633 15 C 4.541802 5.823947 3.798357 2.835630 3.696400 16 C 3.878546 5.228862 4.917143 4.146707 4.882849 17 C 4.010997 5.253821 5.014285 4.139864 4.798258 18 C 3.647691 4.932643 5.478660 4.659015 5.302397 19 H 5.014049 6.340885 3.630397 2.970668 3.926328 20 H 5.198705 6.380389 3.860913 2.952048 3.737952 21 H 4.131978 5.384781 5.671902 4.994148 5.657702 22 H 4.350009 5.426628 5.819400 4.982668 5.525273 23 H 3.740312 4.863172 6.524140 5.742120 6.294558 24 H 5.995002 6.320737 4.545258 5.644909 3.712616 25 H 4.949280 4.982656 5.457463 6.409162 4.508793 26 C 6.316768 6.468652 4.931539 6.459800 4.193382 27 C 6.098886 6.076705 5.583585 6.943544 4.715894 28 H 2.144705 1.082654 7.935425 8.210707 7.202874 29 H 3.856049 3.381947 6.307575 7.314125 5.362507 30 H 2.143624 3.384593 3.768683 3.941302 3.171778 31 H 7.012521 7.037457 5.811454 7.380851 5.138111 32 H 6.939420 7.250261 4.510434 6.079528 3.895109 33 H 5.850511 5.594149 6.318365 7.631801 5.414071 34 H 4.728083 4.803230 4.996651 6.337523 4.223986 35 H 5.481614 5.943725 3.712305 5.213805 3.150097 36 H 3.384162 2.148408 7.979064 8.677796 7.092790 37 H 1.082375 2.146547 6.171634 6.115675 5.623133 38 H 7.102521 7.041968 6.265057 7.628192 5.447237 39 O 7.125079 8.417863 2.625758 1.639714 3.497339 40 H 7.626742 8.865382 2.670635 2.241380 3.614267 41 H 6.938851 8.152804 2.555554 1.478133 3.062953 11 12 13 14 15 11 C 0.000000 12 C 2.696530 0.000000 13 C 5.874846 6.046432 0.000000 14 C 6.126149 6.740934 1.397967 0.000000 15 C 6.329971 5.931154 1.396336 2.398871 0.000000 16 C 6.778055 7.267441 2.423412 1.387741 2.772845 17 C 6.961861 6.519392 2.425409 2.776676 1.389035 18 C 7.170844 7.165724 2.799177 2.404678 2.402050 19 H 6.129024 7.134959 2.150766 1.084221 3.384239 20 H 6.489667 5.707883 2.151971 3.386619 1.085305 21 H 7.242815 7.995498 3.402704 2.145673 3.855744 22 H 7.544344 6.748251 3.404283 3.859318 2.147763 23 H 7.888158 7.831336 3.882315 3.386496 3.384317 24 H 3.359597 1.090940 6.040801 6.921131 5.890413 25 H 3.518985 1.090022 6.303822 6.987401 5.967371 26 C 1.529636 2.459428 6.976700 7.420621 7.320812 27 C 2.448600 1.533334 7.243367 7.802420 7.296214 28 H 6.402837 6.466169 6.851998 6.444666 6.534987 29 H 3.194916 2.862956 6.863551 7.051249 6.745169 30 H 4.183300 4.438989 2.821643 2.824494 2.905810 31 H 2.180324 3.434045 7.918957 8.261711 8.330320 32 H 2.160653 2.763676 6.868547 7.445523 7.266338 33 H 2.749976 2.168597 7.719940 8.142590 7.731486 34 H 1.092414 3.213737 6.368989 6.434619 6.785027 35 H 1.089794 3.611250 5.676948 5.832870 6.359240 36 H 5.318063 5.164380 7.742822 7.623880 7.473981 37 H 5.955340 6.181145 4.569393 4.050022 4.352640 38 H 3.423941 2.182315 8.058612 8.720215 8.055217 39 O 6.546909 7.290893 2.838331 3.239409 4.053270 40 H 6.436073 7.403443 3.648619 3.970979 4.888337 41 H 6.420701 6.162118 2.711591 3.970877 3.084446 16 17 18 19 20 16 C 0.000000 17 C 2.406001 0.000000 18 C 1.389978 1.387968 0.000000 19 H 2.141097 3.860858 3.384506 0.000000 20 H 3.858081 2.139337 3.380775 4.287192 0.000000 21 H 1.082906 3.387261 2.147247 2.464444 4.940968 22 H 3.387720 1.082643 2.145824 4.943497 2.462047 23 H 2.147487 2.145053 1.083146 4.278022 4.273905 24 H 7.571611 6.638475 7.443891 7.329827 5.490283 25 H 7.330465 6.360644 7.039242 7.510356 5.726739 26 C 8.131907 8.039140 8.421307 7.461253 7.284117 27 C 8.359071 7.885402 8.398217 8.044425 7.146061 28 H 5.682827 5.782551 5.315012 6.993245 7.139952 29 H 7.127162 6.820974 7.014565 7.434002 6.907543 30 H 2.930278 3.007859 3.020402 3.433052 3.552605 31 H 8.955687 9.017551 9.313826 8.216314 8.340279 32 H 8.306011 8.144184 8.628109 7.451651 7.130182 33 H 8.548127 8.154105 8.553978 8.400553 7.675508 34 H 6.901274 7.228165 7.284257 6.439854 7.053963 35 H 6.620283 7.088644 7.207894 5.655558 6.593320 36 H 7.245573 7.084173 6.966622 8.092363 7.837361 37 H 3.212504 3.585563 2.923743 4.688224 5.148996 38 H 9.318991 8.696225 9.307987 8.976103 7.787755 39 O 4.593986 5.204215 5.422444 2.869230 4.343754 40 H 5.341999 6.059228 6.246243 3.437829 5.135724 41 H 5.113681 4.461024 5.311438 4.288895 2.691647 21 22 23 24 25 21 H 0.000000 22 H 4.282083 0.000000 23 H 2.473594 2.471419 0.000000 24 H 8.389699 6.837615 8.184606 0.000000 25 H 8.064871 6.432676 7.590096 1.755685 0.000000 26 C 8.674820 8.517017 9.153921 2.918287 3.403463 27 C 8.978166 8.177496 9.043907 2.168636 2.208663 28 H 5.696860 5.871924 5.026584 7.359739 5.955303 29 H 7.556704 7.033638 7.367927 3.941625 2.561236 30 H 3.583425 3.694329 3.715128 4.915877 4.489939 31 H 9.416109 9.518092 10.016268 3.921404 4.279319 32 H 8.918294 8.646049 9.447662 2.808091 3.825184 33 H 9.083234 8.411348 9.094059 3.042180 2.427126 34 H 7.244166 7.788620 7.884260 4.084535 3.794893 35 H 7.026205 7.794822 7.990056 4.093470 4.493618 36 H 7.445006 7.161644 6.956209 6.186758 4.603619 37 H 3.339968 3.957808 2.829957 6.853528 5.903694 38 H 9.982880 8.924363 9.965535 2.399199 2.721299 39 O 5.204973 6.141762 6.469881 7.083538 7.898400 40 H 5.874691 7.003528 7.291139 7.182076 8.117248 41 H 6.067384 5.067394 6.362658 5.688585 6.619763 26 27 28 29 30 26 C 0.000000 27 C 1.527267 0.000000 28 H 7.493756 7.075642 0.000000 29 H 3.652740 2.941975 4.273688 0.000000 30 H 5.452309 5.496620 4.278233 4.290085 0.000000 31 H 1.091086 2.186262 8.010120 4.124480 6.314313 32 H 1.093645 2.155026 8.305332 4.583607 5.775953 33 H 2.148156 1.092523 6.520499 2.252817 5.637962 34 H 2.170047 2.807349 5.766590 2.663327 4.292686 35 H 2.196839 3.417849 6.951391 4.184345 4.354797 36 H 6.031286 5.385608 2.474851 2.455856 4.942743 37 H 7.257065 7.108112 2.476802 4.938411 2.457407 38 H 2.184734 1.090934 8.018300 3.832449 6.474329 39 O 7.478169 8.190454 9.249533 8.576968 5.080448 40 H 7.294005 8.152930 9.732245 8.763616 5.581667 41 H 7.043346 7.339150 9.047254 7.971475 4.860747 31 32 33 34 35 31 H 0.000000 32 H 1.761130 0.000000 33 H 2.463449 3.047994 0.000000 34 H 2.460270 3.062026 2.666459 0.000000 35 H 2.642413 2.456374 3.798102 1.767355 0.000000 36 H 6.387829 6.985379 4.592484 4.557285 6.128188 37 H 7.969635 7.814802 6.909534 5.653592 6.234772 38 H 2.596762 2.473569 1.757329 3.830939 4.295433 39 O 8.280048 7.052022 8.870707 7.257446 5.937879 40 H 8.016207 6.798108 8.868448 7.187028 5.713677 41 H 8.027797 6.537342 8.125621 7.258573 6.179327 36 37 38 39 40 36 H 0.000000 37 H 4.283046 0.000000 38 H 6.211782 8.111526 0.000000 39 O 9.867438 7.044907 8.890711 0.000000 40 H 10.191142 7.628541 8.818937 0.959967 0.000000 41 H 9.427352 7.006498 7.866431 2.565679 3.119463 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3438687 0.2092006 0.1443451 Leave Link 202 at Sat Mar 3 20:19:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.4037746491 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027963583 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.4009782908 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 393.803 Ang**2 GePol: Cavity volume = 495.799 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146759547 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.3863023361 Hartrees. Leave Link 301 at Sat Mar 3 20:19:23 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41175 LenP2D= 88839. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 20:19:26 2018, MaxMem= 3087007744 cpu: 30.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:19:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000020 0.000049 0.000033 Rot= 1.000000 -0.000003 -0.000025 -0.000078 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18665228420 Leave Link 401 at Sat Mar 3 20:19:33 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2176 921. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-10 for 1740 1714. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 168. Iteration 2 A*A^-1 deviation from orthogonality is 9.10D-15 for 2388 707. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 1855. Iteration 2 A^-1*A deviation from orthogonality is 8.51D-16 for 1096 456. E= -1403.72585167615 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72585167615 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=8.18D-04 OVMax= 8.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1403.72587657123 Delta-E= -0.000024895080 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72587657123 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=9.27D-05 DE=-2.49D-05 OVMax= 3.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.12D+00 E= -1403.72587769109 Delta-E= -0.000001119859 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72587769109 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.328D+00 0.717D+00 Coeff: -0.449D-01 0.328D+00 0.717D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=4.73D-05 DE=-1.12D-06 OVMax= 9.35D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 1.00D+00 1.13D+00 1.03D+00 E= -1403.72587779139 Delta-E= -0.000000100299 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72587779139 IErMin= 4 ErrMin= 6.95D-06 ErrMax= 6.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03-0.722D-01 0.304D+00 0.768D+00 Coeff: 0.569D-03-0.722D-01 0.304D+00 0.768D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.48D-05 DE=-1.00D-07 OVMax= 5.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.13D+00 1.15D+00 8.91D-01 E= -1403.72587781882 Delta-E= -0.000000027434 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72587781882 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.498D-01 0.960D-01 0.341D+00 0.610D+00 Coeff: 0.261D-02-0.498D-01 0.960D-01 0.341D+00 0.610D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=4.03D-06 DE=-2.74D-08 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.13D+00 1.17D+00 9.56D-01 8.93D-01 E= -1403.72587782099 Delta-E= -0.000000002168 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72587782099 IErMin= 6 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.130D-01 0.239D-02 0.520D-01 0.268D+00 0.689D+00 Coeff: 0.111D-02-0.130D-01 0.239D-02 0.520D-01 0.268D+00 0.689D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=2.59D-06 DE=-2.17D-09 OVMax= 5.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.13D+00 1.18D+00 9.63D-01 9.69D-01 CP: 9.17D-01 E= -1403.72587782122 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72587782122 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04 0.212D-02-0.121D-01-0.261D-01 0.135D-01 0.237D+00 Coeff-Com: 0.785D+00 Coeff: 0.343D-04 0.212D-02-0.121D-01-0.261D-01 0.135D-01 0.237D+00 Coeff: 0.785D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=9.89D-07 DE=-2.25D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 1.13D+00 1.18D+00 9.70D-01 1.00D+00 CP: 1.01D+00 8.73D-01 E= -1403.72587782118 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72587782122 IErMin= 8 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-04 0.226D-02-0.600D-02-0.171D-01-0.201D-01 0.387D-01 Coeff-Com: 0.365D+00 0.637D+00 Coeff: -0.915D-04 0.226D-02-0.600D-02-0.171D-01-0.201D-01 0.387D-01 Coeff: 0.365D+00 0.637D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=2.33D-07 DE= 3.14D-11 OVMax= 4.55D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72587782 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398793011135D+03 PE=-6.869666856599D+03 EE= 2.282761665307D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 20:33:08 2018, MaxMem= 3087007744 cpu: 9711.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:33:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67332251D+02 Leave Link 801 at Sat Mar 3 20:33:08 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:33:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:33:09 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:33:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:33:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41175 LenP2D= 88839. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sat Mar 3 20:33:29 2018, MaxMem= 3087007744 cpu: 241.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:33:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:37:23 2018, MaxMem= 3087007744 cpu: 2806.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.56950272D+00-4.00562441D-01 5.58144845D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000181372 -0.000173341 0.000160618 2 6 -0.000021454 -0.000017224 0.000041643 3 6 0.000001715 0.000010783 0.000017397 4 6 0.000007448 -0.000024718 0.000072705 5 6 0.000051249 0.000033139 0.000006736 6 6 0.000050585 0.000002600 0.000069865 7 6 0.000075865 0.000030097 0.000039521 8 8 -0.000048195 0.000078631 -0.000149611 9 14 -0.000040433 0.000026070 -0.000080601 10 1 0.000046010 -0.000007294 0.000035549 11 6 0.000053300 -0.000332845 0.000218634 12 6 -0.000148209 0.000058243 0.000017827 13 6 0.000025483 -0.000006790 -0.000030091 14 6 0.000010702 -0.000008751 -0.000041306 15 6 0.000056798 -0.000037286 -0.000032539 16 6 0.000028797 -0.000017196 -0.000029359 17 6 0.000073319 -0.000047513 -0.000023202 18 6 0.000057425 -0.000044175 -0.000035217 19 1 0.000001658 0.000005115 0.000000849 20 1 -0.000000652 -0.000001332 -0.000000219 21 1 0.000000848 0.000002566 0.000000102 22 1 -0.000000476 -0.000001868 0.000000688 23 1 -0.000000707 0.000000025 0.000004763 24 1 -0.000013524 0.000023120 -0.000019521 25 1 -0.000004265 -0.000007406 -0.000004465 26 6 -0.000103305 -0.000029074 0.000048264 27 6 -0.000181250 0.000120067 -0.000030984 28 1 0.000000307 -0.000000445 -0.000002760 29 1 0.000006531 -0.000003047 -0.000007512 30 1 -0.000002445 0.000000560 -0.000001437 31 1 -0.000001954 0.000004101 -0.000004710 32 1 -0.000031266 0.000012843 -0.000024082 33 1 0.000088399 -0.000053998 0.000099922 34 1 -0.000206555 0.000170224 -0.000281228 35 1 0.000271489 0.000193817 0.000096290 36 1 -0.000000237 -0.000000393 -0.000002133 37 1 -0.000002791 -0.000000380 0.000000599 38 1 0.000081932 0.000064272 -0.000102336 39 8 -0.000006220 0.000008463 -0.000008655 40 1 0.000001770 -0.000029547 -0.000019063 41 1 0.000003680 -0.000000112 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332845 RMS 0.000078247 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:37:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 300 Point Number: 247 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.574662 -0.399380 -0.999012 2 6 1.764490 -0.461579 0.821787 3 6 2.977572 -0.749988 1.450751 4 6 0.641445 -0.220000 1.610050 5 6 3.064009 -0.801436 2.832543 6 6 0.724856 -0.280149 2.996390 7 6 1.933721 -0.569401 3.608669 8 8 -1.460187 -0.188576 -2.440230 9 14 -2.694456 0.740732 -1.910461 10 1 -0.588972 -0.114911 -2.014596 11 6 2.101194 -2.107276 -1.536726 12 6 3.170049 0.367683 -1.594994 13 6 -2.643995 1.032187 -0.073589 14 6 -3.113891 0.071453 0.826688 15 6 -2.088874 2.205684 0.440705 16 6 -3.029263 0.276621 2.196567 17 6 -1.997969 2.415874 1.810733 18 6 -2.471263 1.450695 2.688730 19 1 -3.557502 -0.843270 0.449826 20 1 -1.724719 2.971041 -0.237165 21 1 -3.400917 -0.475237 2.881599 22 1 -1.563701 3.330922 2.193109 23 1 -2.408925 1.614560 3.757592 24 1 2.919456 1.027126 -2.427152 25 1 3.615790 0.986229 -0.815980 26 6 3.171169 -1.874849 -2.604864 27 6 4.080896 -0.769612 -2.072519 28 1 2.000075 -0.612734 4.688419 29 1 3.864760 -0.937323 0.856709 30 1 -0.307509 0.019607 1.141803 31 1 3.721926 -2.790598 -2.825180 32 1 2.700211 -1.543951 -3.534791 33 1 4.665821 -1.161132 -1.236947 34 1 2.520556 -2.644753 -0.683132 35 1 1.246657 -2.672680 -1.907854 36 1 4.011668 -1.023899 3.306637 37 1 -0.159640 -0.094821 3.592087 38 1 4.788523 -0.422996 -2.827011 39 8 -4.077143 -0.067038 -2.263091 40 1 -4.024113 -0.731041 -2.954340 41 1 -2.673069 2.056205 -2.584221 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11444 NET REACTION COORDINATE UP TO THIS POINT = 28.66043 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. Point Number248 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:37:24 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.571917 -0.401840 -0.996653 2 6 0 1.763916 -0.462655 0.823804 3 6 0 2.977948 -0.749974 1.451409 4 6 0 0.641686 -0.221067 1.613168 5 6 0 3.066086 -0.800346 2.833118 6 6 0 0.726813 -0.280101 2.999443 7 6 0 1.936594 -0.568301 3.610426 8 8 0 -1.460221 -0.186040 -2.443933 9 14 0 -2.695054 0.741359 -1.912098 10 1 0 -0.590350 -0.116473 -2.014229 11 6 0 2.102381 -2.108347 -1.534613 12 6 0 3.164395 0.369670 -1.594735 13 6 0 -2.642753 1.031695 -0.075019 14 6 0 -3.113340 0.071143 0.825073 15 6 0 -2.086353 2.204484 0.439536 16 6 0 -3.028173 0.275770 2.195017 17 6 0 -1.994922 2.414139 1.809596 18 6 0 -2.468965 1.449149 2.687413 19 1 0 -3.558071 -0.842955 0.448016 20 1 0 -1.721743 2.969774 -0.238168 21 1 0 -3.400447 -0.475920 2.879894 22 1 0 -1.559786 3.328686 2.192168 23 1 0 -2.406385 1.612695 3.756307 24 1 0 2.910798 1.029143 -2.426074 25 1 0 3.609732 0.988785 -0.815985 26 6 0 3.170064 -1.873340 -2.604199 27 6 0 4.077814 -0.764912 -2.074440 28 1 0 2.004246 -0.610919 4.690110 29 1 0 3.864446 -0.937424 0.856278 30 1 0 -0.307883 0.017641 1.145718 31 1 0 3.723098 -2.787522 -2.825397 32 1 0 2.696070 -1.544073 -3.533383 33 1 0 4.667193 -1.154449 -1.240314 34 1 0 2.521881 -2.645160 -0.681988 35 1 0 1.249214 -2.674249 -1.905648 36 1 0 4.014383 -1.022102 3.306251 37 1 0 -0.157068 -0.094873 3.596089 38 1 0 4.782096 -0.415492 -2.831588 39 8 0 -4.077352 -0.067341 -2.264325 40 1 0 -4.021958 -0.736380 -2.950912 41 1 0 -2.675982 2.057261 -2.585004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831563 0.000000 3 C 2.844491 1.396536 0.000000 4 C 2.776540 1.393149 2.400840 0.000000 5 C 4.130193 2.418062 1.385433 2.775169 0.000000 6 C 4.086294 2.417088 2.772147 1.390140 2.402190 7 C 4.624486 2.793965 2.403909 2.405493 1.390614 8 O 3.366757 4.598878 5.932037 4.569388 6.979405 9 Si 4.511318 5.368168 6.761672 4.948494 7.621330 10 H 2.406718 3.703625 5.014451 3.832344 6.110154 11 C 1.866270 2.895685 3.395310 3.950189 4.660115 12 C 1.867864 2.916065 3.250747 4.123551 4.580883 13 C 4.546194 4.739167 6.090699 3.899606 6.663669 14 C 5.049161 4.906381 6.178214 3.847947 6.555688 15 C 4.715772 4.699561 5.949778 3.834437 6.426965 16 C 5.639746 5.038811 6.138289 3.748768 6.221350 17 C 5.341078 4.834935 5.905027 3.732907 6.082296 18 C 5.772974 5.004530 6.002725 3.690497 5.976475 19 H 5.347749 5.348775 6.613243 4.402531 7.040595 20 H 4.774021 5.005914 6.227222 4.381176 6.824215 21 H 6.305355 5.558627 6.542141 4.243629 6.474836 22 H 5.821766 5.224336 6.146155 4.216926 6.233652 23 H 6.517351 5.504368 6.315521 4.152886 6.051693 24 H 2.425605 3.755330 4.266690 4.798685 5.570480 25 H 2.473695 2.864022 2.926347 4.021670 4.100304 26 C 2.702516 3.964654 4.212697 5.187378 5.543153 27 C 2.751902 3.720927 3.693446 5.069635 5.010886 28 H 5.707004 3.876605 3.384762 3.387643 2.147512 29 H 2.995979 2.153760 1.084065 3.387069 2.136368 30 H 2.880862 2.150968 3.388121 1.084975 3.860063 31 H 3.696399 4.749743 4.795615 5.981860 6.033185 32 H 3.000569 4.585133 5.055512 5.697177 6.420465 33 H 3.194765 3.628798 3.203517 5.021780 4.391102 34 H 2.456406 2.757761 2.889829 3.831332 4.006928 35 H 2.468654 3.550489 4.238064 4.332350 5.410031 36 H 4.986516 3.397076 2.142122 3.857885 1.082726 37 H 4.917001 3.392788 3.854496 2.141473 3.386524 38 H 3.697624 4.740625 4.659495 6.077554 5.931416 39 O 5.799407 6.619156 8.003120 6.109656 8.806244 40 H 5.934853 6.913736 8.269178 6.545682 9.148741 41 H 5.158942 6.138619 7.492671 5.815698 8.396030 6 7 8 9 10 6 C 0.000000 7 C 1.385614 0.000000 8 O 5.867053 6.952679 0.000000 9 Si 6.072544 7.325684 1.633319 0.000000 10 H 5.186386 6.182745 0.972709 2.275102 0.000000 11 C 5.078616 5.373143 4.149007 5.592737 3.383547 12 C 5.241229 5.429640 4.734662 5.879797 3.809254 13 C 4.746273 6.092037 2.914278 1.860615 3.048145 14 C 4.426967 5.802492 3.672240 2.848904 3.802935 15 C 4.543148 5.824687 3.797505 2.835742 3.694026 16 C 3.880209 5.231133 4.918496 4.146822 4.880019 17 C 4.010301 5.253071 5.013916 4.139974 4.795671 18 C 3.647008 4.932647 5.479245 4.659140 5.299604 19 H 5.018647 6.345676 3.632613 2.970687 3.924002 20 H 5.199927 6.380680 3.859140 2.952154 3.736223 21 H 4.133633 5.387599 5.673768 4.994250 5.654935 22 H 4.347824 5.424263 5.818646 4.982779 5.522925 23 H 3.737975 4.862046 6.524848 5.742244 6.291827 24 H 5.993342 6.319829 4.536827 5.636717 3.706762 25 H 4.947604 4.981669 5.452967 6.404140 4.505337 26 C 6.317332 6.468859 4.930741 6.458736 4.192297 27 C 6.099880 6.077926 5.580452 6.940241 4.713369 28 H 2.144674 1.082640 7.942142 8.215913 7.205870 29 H 3.856160 3.382041 6.309362 7.315002 5.362739 30 H 2.143722 3.384640 3.775575 3.946213 3.175380 31 H 7.013818 7.038207 5.812058 7.381043 5.137930 32 H 6.939266 7.250030 4.506208 6.075852 3.891841 33 H 5.853769 5.597269 6.319155 7.632042 5.414618 34 H 4.729557 4.804240 5.000885 6.340196 4.225530 35 H 5.483134 5.944290 3.717791 5.217631 3.152460 36 H 3.384200 2.148410 7.983414 8.680870 7.094450 37 H 1.082378 2.146569 6.179676 6.122155 5.627066 38 H 7.103842 7.044131 6.258550 7.621781 5.442487 39 O 7.129693 8.422066 2.625970 1.639758 3.496305 40 H 7.626647 8.864747 2.668782 2.241321 3.610761 41 H 6.944662 8.157989 2.555460 1.478095 3.066067 11 12 13 14 15 11 C 0.000000 12 C 2.696675 0.000000 13 C 5.874230 6.039105 0.000000 14 C 6.125524 6.734578 1.397955 0.000000 15 C 6.327976 5.922429 1.396346 2.398851 0.000000 16 C 6.776189 7.260781 2.423434 1.387758 2.772847 17 C 6.958773 6.510597 2.425409 2.776649 1.389021 18 C 7.167879 7.157990 2.799197 2.404669 2.402057 19 H 6.129661 7.129855 2.150740 1.084219 3.384215 20 H 6.487836 5.698698 2.151982 3.386604 1.085307 21 H 7.241120 7.989648 3.402721 2.145693 3.855743 22 H 7.540670 6.739013 3.404280 3.859283 2.147748 23 H 7.884730 7.823832 3.882330 3.386488 3.384317 24 H 3.360370 1.091027 6.030705 6.912160 5.879173 25 H 3.518631 1.089991 6.296383 6.981034 5.958158 26 C 1.529441 2.459703 6.973150 7.417687 7.315934 27 C 2.449197 1.533534 7.238198 7.798645 7.289331 28 H 6.403054 6.465816 6.855599 6.449295 6.536580 29 H 3.192537 2.864616 6.862098 7.050367 6.742201 30 H 4.184899 4.437423 2.823141 2.824229 2.905844 31 H 2.180395 3.434317 7.916758 8.260434 8.326442 32 H 2.160081 2.764072 6.862791 7.440047 7.259982 33 H 2.752235 2.169552 7.718320 8.142763 7.727530 34 H 1.091383 3.214829 6.368761 6.434691 6.783265 35 H 1.088947 3.609713 5.677379 5.833171 6.358296 36 H 5.316921 5.165188 7.743935 7.625999 7.473145 37 H 5.956786 6.180014 4.574366 4.055322 4.355802 38 H 3.424730 2.182485 8.051175 8.714694 8.046125 39 O 6.548838 7.285755 2.838841 3.239271 4.054150 40 H 6.433951 7.396366 3.646787 3.966830 4.887779 41 H 6.425602 6.159432 2.711626 3.970462 3.084993 16 17 18 19 20 16 C 0.000000 17 C 2.405989 0.000000 18 C 1.389959 1.387980 0.000000 19 H 2.141109 3.860828 3.384492 0.000000 20 H 3.858083 2.139320 3.380779 4.287173 0.000000 21 H 1.082904 3.387253 2.147230 2.464465 4.940968 22 H 3.387694 1.082636 2.145818 4.943460 2.462027 23 H 2.147467 2.145064 1.083142 4.278011 4.273900 24 H 7.562634 6.627609 7.434112 7.321981 5.478451 25 H 7.323682 6.351178 7.031095 7.505356 5.716889 26 C 8.128302 8.033750 8.416575 7.459592 7.278986 27 C 8.355019 7.878466 8.392713 8.042115 7.138252 28 H 5.686558 5.782878 5.316417 6.999183 7.140887 29 H 7.125466 6.817183 7.011482 7.434336 6.904311 30 H 2.927053 3.005002 3.016010 3.433822 3.553762 31 H 8.953657 9.013112 9.310322 8.216568 8.335857 32 H 8.300202 8.137584 8.621790 7.446971 7.123926 33 H 8.547847 8.149880 8.551638 8.402526 7.670203 34 H 6.900151 7.225372 7.281811 6.441325 7.052149 35 H 6.619222 7.086547 7.205795 5.657151 6.592577 36 H 7.246855 7.082336 6.965906 8.095903 7.835886 37 H 3.216151 3.586699 2.924818 4.694338 5.151873 38 H 9.313695 8.687657 9.301299 8.972007 7.777260 39 O 4.593935 5.204911 5.422764 2.868453 4.344914 40 H 5.337850 6.057812 6.243319 3.432093 5.136687 41 H 5.113350 4.461358 5.311407 4.288186 2.692748 21 22 23 24 25 21 H 0.000000 22 H 4.282059 0.000000 23 H 2.473574 2.471414 0.000000 24 H 8.381547 6.826579 8.175256 0.000000 25 H 8.059001 6.422464 7.582136 1.755711 0.000000 26 C 8.671775 8.511033 9.149058 2.919478 3.403347 27 C 8.975151 8.169701 9.038554 2.168918 2.208679 28 H 5.701387 5.870479 5.026939 7.358785 5.954303 29 H 7.555573 7.028982 7.364550 3.943432 2.563517 30 H 3.579794 3.691251 3.709862 4.913323 4.487661 31 H 9.414815 9.512771 10.012557 3.922527 4.279145 32 H 8.912833 8.639329 9.441388 2.809569 3.825493 33 H 9.084235 8.405694 9.091689 3.042865 2.427289 34 H 7.243381 7.785089 7.881345 4.085779 3.795646 35 H 7.025198 7.792163 7.987429 4.092287 4.491906 36 H 7.447134 7.158345 6.954924 6.187492 4.604372 37 H 3.343298 3.957192 2.828584 6.851399 5.901652 38 H 9.978912 8.914957 9.959325 2.398576 2.721963 39 O 5.204625 6.142595 6.470136 7.075498 7.893310 40 H 5.869618 7.002737 7.288005 7.173258 8.110289 41 H 6.066874 5.067917 6.362589 5.682816 6.616741 26 27 28 29 30 26 C 0.000000 27 C 1.527503 0.000000 28 H 7.493983 7.076902 0.000000 29 H 3.651438 2.943534 4.273783 0.000000 30 H 5.452871 5.496921 4.278287 4.290018 0.000000 31 H 1.091102 2.186483 8.010923 4.122811 6.315655 32 H 1.093833 2.155185 8.305133 4.582820 5.775523 33 H 2.149041 1.093103 6.523545 2.255482 5.640773 34 H 2.170424 2.809836 5.767627 2.661786 4.294017 35 H 2.195244 3.416875 6.952080 4.181415 4.356795 36 H 6.030828 5.387207 2.474831 2.456017 4.942767 37 H 7.257846 7.109014 2.476785 4.938526 2.457585 38 H 2.185331 1.091504 8.020635 3.835993 6.474137 39 O 7.476776 8.187148 9.254484 8.577141 5.083750 40 H 7.289586 8.147105 9.732219 8.759593 5.580796 41 H 7.044590 7.337513 9.052679 7.974193 4.866850 31 32 33 34 35 31 H 0.000000 32 H 1.761306 0.000000 33 H 2.463885 3.048819 0.000000 34 H 2.461176 3.061566 2.671387 0.000000 35 H 2.641755 2.453612 3.799347 1.765749 0.000000 36 H 6.387382 6.985055 4.595098 4.557184 6.126959 37 H 7.971294 7.814726 6.912814 5.655323 6.236980 38 H 2.597699 2.473402 1.758241 3.834158 4.294252 39 O 8.280169 7.047729 8.871159 7.259394 5.941121 40 H 8.013041 6.791431 8.865792 7.184238 5.712545 41 H 8.029815 6.536663 8.126838 7.263058 6.185133 36 37 38 39 40 36 H 0.000000 37 H 4.283079 0.000000 38 H 6.215338 8.112532 0.000000 39 O 9.870109 7.050804 8.884414 0.000000 40 H 10.189038 7.629688 8.810708 0.960251 0.000000 41 H 9.431349 7.013025 7.861186 2.565269 3.122494 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436875 0.2093458 0.1443827 Leave Link 202 at Sat Mar 3 20:37:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.4721456229 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027971173 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.4693485056 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3498 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.38% GePol: Cavity surface area = 393.825 Ang**2 GePol: Cavity volume = 495.802 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146782917 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.4546702139 Hartrees. Leave Link 301 at Sat Mar 3 20:37:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41180 LenP2D= 88849. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 20:37:28 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:37:28 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 0.000056 0.000007 Rot= 1.000000 -0.000005 -0.000031 -0.000083 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18669122658 Leave Link 401 at Sat Mar 3 20:37:35 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2884. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1812 376. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2884. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-11 for 1744 1717. E= -1403.72585817684 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72585817684 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.88D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -1403.72588802010 Delta-E= -0.000029843259 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72588802010 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-01 0.109D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.36D-04 DE=-2.98D-05 OVMax= 3.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.12D+00 E= -1403.72588923067 Delta-E= -0.000001210571 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72588923067 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-01 0.492D+00 0.571D+00 Coeff: -0.632D-01 0.492D+00 0.571D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=6.60D-05 DE=-1.21D-06 OVMax= 1.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.19D-07 CP: 1.00D+00 1.13D+00 8.00D-01 E= -1403.72588967272 Delta-E= -0.000000442051 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72588967272 IErMin= 4 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02-0.574D-01 0.132D+00 0.927D+00 Coeff: -0.142D-02-0.574D-01 0.132D+00 0.927D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=2.43D-05 DE=-4.42D-07 OVMax= 4.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.14D+00 9.25D-01 1.04D+00 E= -1403.72588969971 Delta-E= -0.000000026990 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72588969971 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.575D-01 0.320D-01 0.451D+00 0.571D+00 Coeff: 0.303D-02-0.575D-01 0.320D-01 0.451D+00 0.571D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.26D-06 DE=-2.70D-08 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 1.00D+00 1.14D+00 9.29D-01 1.10D+00 8.20D-01 E= -1403.72588970439 Delta-E= -0.000000004683 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72588970439 IErMin= 6 ErrMin= 7.25D-07 ErrMax= 7.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.140D-01-0.268D-02 0.531D-01 0.221D+00 0.742D+00 Coeff: 0.125D-02-0.140D-01-0.268D-02 0.531D-01 0.221D+00 0.742D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=3.64D-06 DE=-4.68D-09 OVMax= 5.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.14D+00 9.37D-01 1.11D+00 9.14D-01 CP: 9.43D-01 E= -1403.72588970465 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72588970465 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04 0.131D-02-0.441D-02-0.320D-01 0.159D-01 0.268D+00 Coeff-Com: 0.751D+00 Coeff: 0.991D-04 0.131D-02-0.441D-02-0.320D-01 0.159D-01 0.268D+00 Coeff: 0.751D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=7.32D-07 DE=-2.56D-10 OVMax= 1.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.14D+00 9.39D-01 1.11D+00 9.33D-01 CP: 1.03D+00 9.44D-01 E= -1403.72588970478 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72588970478 IErMin= 8 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.241D-02-0.182D-02-0.227D-01-0.200D-01 0.366D-01 Coeff-Com: 0.349D+00 0.656D+00 Coeff: -0.112D-03 0.241D-02-0.182D-02-0.227D-01-0.200D-01 0.366D-01 Coeff: 0.349D+00 0.656D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=2.71D-07 DE=-1.31D-10 OVMax= 6.38D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1403.72588970 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 KE= 1.398792611315D+03 PE=-6.869801364801D+03 EE= 2.282828193567D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 20:51:03 2018, MaxMem= 3087007744 cpu: 9620.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:51:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67525434D+02 Leave Link 801 at Sat Mar 3 20:51:03 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:51:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:51:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:51:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:51:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41180 LenP2D= 88849. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 20:51:24 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:51:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:55:18 2018, MaxMem= 3087007744 cpu: 2799.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.57144804D+00-4.04722237D-01 5.64376988D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000162334 -0.000124705 0.000114512 2 6 -0.000007641 -0.000026243 0.000042871 3 6 0.000018089 -0.000000950 0.000005208 4 6 0.000008647 -0.000025293 0.000072654 5 6 0.000048862 0.000027918 0.000011880 6 6 0.000051572 0.000002153 0.000070398 7 6 0.000067316 0.000027167 0.000035794 8 8 0.000161689 0.000093702 -0.000018375 9 14 -0.000027121 0.000026165 -0.000087837 10 1 -0.000158165 -0.000019498 -0.000072790 11 6 0.000029386 0.000220790 -0.000086219 12 6 -0.000103632 0.000030155 -0.000020523 13 6 0.000031461 -0.000012786 -0.000033155 14 6 0.000011946 -0.000008907 -0.000040151 15 6 0.000054595 -0.000032978 -0.000029018 16 6 0.000023884 -0.000018575 -0.000029744 17 6 0.000065734 -0.000044439 -0.000020695 18 6 0.000050363 -0.000038930 -0.000033474 19 1 0.000000582 0.000004297 0.000000657 20 1 0.000001665 -0.000001946 -0.000000453 21 1 0.000001097 0.000001219 -0.000000301 22 1 0.000004860 0.000001199 0.000002372 23 1 0.000003783 -0.000000309 0.000007078 24 1 0.000007589 -0.000022339 0.000018998 25 1 0.000000379 0.000011573 0.000006917 26 6 0.000025253 0.000107309 -0.000055008 27 6 0.000080031 0.000118866 -0.000049698 28 1 0.000004421 0.000002439 0.000006679 29 1 -0.000012239 0.000005902 0.000011011 30 1 -0.000002198 -0.000000831 0.000001811 31 1 -0.000011948 0.000010972 0.000002017 32 1 0.000048294 -0.000025852 0.000059360 33 1 -0.000142402 0.000087880 -0.000160060 34 1 0.000150262 -0.000113701 0.000192635 35 1 -0.000177360 -0.000138205 -0.000065786 36 1 0.000003879 0.000002214 0.000001542 37 1 0.000000968 0.000002171 0.000004740 38 1 -0.000136114 -0.000103867 0.000164895 39 8 0.000001216 -0.000200462 -0.000220411 40 1 -0.000009987 0.000178397 0.000188390 41 1 -0.000006682 -0.000001671 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220790 RMS 0.000074834 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:55:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 300 Point Number: 248 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.571917 -0.401840 -0.996653 2 6 1.763916 -0.462655 0.823804 3 6 2.977948 -0.749974 1.451409 4 6 0.641686 -0.221067 1.613168 5 6 3.066086 -0.800346 2.833118 6 6 0.726813 -0.280101 2.999443 7 6 1.936594 -0.568301 3.610426 8 8 -1.460221 -0.186040 -2.443933 9 14 -2.695054 0.741359 -1.912098 10 1 -0.590350 -0.116473 -2.014229 11 6 2.102381 -2.108347 -1.534613 12 6 3.164395 0.369670 -1.594735 13 6 -2.642753 1.031695 -0.075019 14 6 -3.113340 0.071143 0.825073 15 6 -2.086353 2.204484 0.439536 16 6 -3.028173 0.275770 2.195017 17 6 -1.994922 2.414139 1.809596 18 6 -2.468965 1.449149 2.687413 19 1 -3.558071 -0.842955 0.448016 20 1 -1.721743 2.969774 -0.238168 21 1 -3.400447 -0.475920 2.879894 22 1 -1.559786 3.328686 2.192168 23 1 -2.406385 1.612695 3.756307 24 1 2.910798 1.029143 -2.426074 25 1 3.609732 0.988785 -0.815985 26 6 3.170064 -1.873340 -2.604199 27 6 4.077814 -0.764912 -2.074440 28 1 2.004246 -0.610919 4.690110 29 1 3.864446 -0.937424 0.856278 30 1 -0.307883 0.017641 1.145718 31 1 3.723098 -2.787522 -2.825397 32 1 2.696070 -1.544073 -3.533383 33 1 4.667193 -1.154449 -1.240314 34 1 2.521881 -2.645160 -0.681988 35 1 1.249214 -2.674249 -1.905648 36 1 4.014383 -1.022102 3.306251 37 1 -0.157068 -0.094873 3.596089 38 1 4.782096 -0.415492 -2.831588 39 8 -4.077352 -0.067341 -2.264325 40 1 -4.021958 -0.736380 -2.950912 41 1 -2.675982 2.057261 -2.585004 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11442 NET REACTION COORDINATE UP TO THIS POINT = 28.77485 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. Point Number249 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:55:20 2018, MaxMem= 3087007744 cpu: 21.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.568885 -0.404000 -0.994581 2 6 0 1.763285 -0.463848 0.825754 3 6 0 2.978301 -0.749897 1.452066 4 6 0 0.641959 -0.222280 1.616449 5 6 0 3.068296 -0.799091 2.833720 6 6 0 0.728971 -0.279984 3.002701 7 6 0 1.939706 -0.567012 3.612354 8 8 0 -1.459996 -0.183547 -2.447250 9 14 0 -2.695573 0.741850 -1.913798 10 1 0 -0.591529 -0.117171 -2.014716 11 6 0 2.103339 -2.109056 -1.533031 12 6 0 3.158658 0.371622 -1.594761 13 6 0 -2.641574 1.031159 -0.076580 14 6 0 -3.112945 0.070830 0.823317 15 6 0 -2.083602 2.203138 0.438251 16 6 0 -3.027097 0.274879 2.193335 17 6 0 -1.991460 2.412198 1.808358 18 6 0 -2.466377 1.447444 2.685991 19 1 0 -3.558944 -0.842580 0.446050 20 1 0 -1.718289 2.968261 -0.239275 21 1 0 -3.399991 -0.476656 2.878042 22 1 0 -1.554964 3.326061 2.191148 23 1 0 -2.403168 1.610526 3.754946 24 1 0 2.902455 1.030041 -2.426053 25 1 0 3.603283 0.992171 -0.816687 26 6 0 3.168722 -1.871084 -2.604355 27 6 0 4.073994 -0.760920 -2.074747 28 1 0 2.008876 -0.608574 4.692019 29 1 0 3.864194 -0.937116 0.856045 30 1 0 -0.308351 0.015452 1.149990 31 1 0 3.723654 -2.783860 -2.826369 32 1 0 2.693105 -1.542783 -3.532753 33 1 0 4.662813 -1.149259 -1.240702 34 1 0 2.527464 -2.644075 -0.680674 35 1 0 1.251065 -2.678835 -1.901790 36 1 0 4.017379 -1.019836 3.305784 37 1 0 -0.154182 -0.094635 3.600437 38 1 0 4.777838 -0.411104 -2.830907 39 8 0 -4.077418 -0.068078 -2.265195 40 1 0 -4.022153 -0.736160 -2.951785 41 1 0 -2.679036 2.058026 -2.586181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831663 0.000000 3 C 2.844675 1.396552 0.000000 4 C 2.776633 1.393171 2.400812 0.000000 5 C 4.130402 2.418134 1.385456 2.775171 0.000000 6 C 4.086452 2.417170 2.772143 1.390178 2.402180 7 C 4.624709 2.794085 2.403949 2.405541 1.390628 8 O 3.366447 4.602245 5.934972 4.575299 6.983764 9 Si 4.510381 5.370313 6.763667 4.952909 7.624671 10 H 2.406312 3.705888 5.016235 3.836392 6.112829 11 C 1.866222 2.895896 3.394654 3.951554 4.660007 12 C 1.867936 2.916156 3.251690 4.122907 4.581504 13 C 4.542066 4.738357 6.090313 3.901159 6.665004 14 C 5.044774 4.905456 6.178365 3.848932 6.557913 15 C 4.710715 4.696969 5.947361 3.833991 6.426019 16 C 5.634424 5.036244 6.137137 3.747257 6.222324 17 C 5.335118 4.830658 5.901213 3.729906 6.079875 18 C 5.766957 5.000356 5.999617 3.686957 5.975061 19 H 5.344381 5.349181 6.614850 4.404792 7.044372 20 H 4.769501 5.003500 6.224411 4.381099 6.822583 21 H 6.300176 5.556210 6.541459 4.241897 6.476470 22 H 5.815553 5.219050 6.140861 4.212775 6.229311 23 H 6.511031 5.499320 6.311503 4.147909 6.049118 24 H 2.425695 3.755484 4.267755 4.797913 5.571215 25 H 2.473806 2.864123 2.927908 4.020508 4.101257 26 C 2.702441 3.964999 4.212822 5.188282 5.543638 27 C 2.751313 3.720287 3.693111 5.068917 5.010582 28 H 5.707263 3.876760 3.384827 3.387745 2.147543 29 H 2.996242 2.153769 1.084019 3.387034 2.136283 30 H 2.880822 2.150938 3.388081 1.084984 3.860075 31 H 3.696243 4.750106 4.795577 5.983074 6.033690 32 H 3.000503 4.585330 5.055534 5.697825 6.420735 33 H 3.191924 3.625920 3.201261 5.018951 4.389308 34 H 2.456694 2.758022 2.887861 3.833666 4.005924 35 H 2.469598 3.550779 4.237038 4.334014 5.409327 36 H 4.986733 3.397148 2.142153 3.857902 1.082742 37 H 4.917200 3.392914 3.854519 2.141575 3.386514 38 H 3.697232 4.739355 4.658001 6.076193 5.929677 39 O 5.797244 6.620000 8.004129 6.112565 8.808776 40 H 5.933016 6.914856 8.270456 6.548799 9.151530 41 H 5.161356 6.142911 7.496488 5.821589 8.400611 6 7 8 9 10 6 C 0.000000 7 C 1.385620 0.000000 8 O 5.873911 6.958722 0.000000 9 Si 6.078125 7.330572 1.633273 0.000000 10 H 5.190828 6.186552 0.972484 2.274885 0.000000 11 C 5.080084 5.373980 4.152196 5.594837 3.385548 12 C 5.240670 5.429634 4.729367 5.874596 3.805153 13 C 4.749909 6.095122 2.914054 1.860641 3.045934 14 C 4.430925 5.806449 3.673358 2.848907 3.800962 15 C 4.544543 5.825434 3.796217 2.835843 3.691499 16 C 3.882137 5.233692 4.919450 4.146868 4.877847 17 C 4.009369 5.252063 5.013037 4.140082 4.793058 18 C 3.646170 4.932520 5.479334 4.659234 5.297143 19 H 5.023862 6.351108 3.634707 2.970642 3.922645 20 H 5.201017 6.380762 3.856911 2.952290 3.733854 21 H 4.135522 5.390709 5.675229 4.994266 5.652943 22 H 4.344944 5.421122 5.817310 4.982943 5.520267 23 H 3.734996 4.860305 6.524990 5.742365 6.289354 24 H 5.992626 6.319796 4.528158 5.628798 3.700435 25 H 4.946491 4.981461 5.447737 6.398586 4.501374 26 C 6.318470 6.469819 4.929248 6.457108 4.190868 27 C 6.099258 6.077492 5.576482 6.936227 4.710108 28 H 2.144744 1.082676 7.948765 8.221454 7.209985 29 H 3.856109 3.381992 6.310833 7.315838 5.363492 30 H 2.143795 3.384710 3.782330 3.951364 3.180117 31 H 7.015382 7.039464 5.811676 7.380372 5.137200 32 H 6.940075 7.250676 4.502676 6.072760 3.889169 33 H 5.851259 5.595220 6.314835 7.627267 5.410399 34 H 4.731887 4.805178 5.007476 6.345486 4.230015 35 H 5.484623 5.944729 3.724760 5.222756 3.157535 36 H 3.384209 2.148432 7.987390 8.683968 7.096799 37 H 1.082406 2.146544 6.187695 6.129043 5.632205 38 H 7.102218 7.042366 6.253763 7.617235 5.438995 39 O 7.134213 8.426167 2.626285 1.639805 3.495221 40 H 7.631328 8.869064 2.669192 2.240925 3.609768 41 H 6.950999 8.163666 2.555389 1.478070 3.068507 11 12 13 14 15 11 C 0.000000 12 C 2.696529 0.000000 13 C 5.873363 6.031795 0.000000 14 C 6.124859 6.728342 1.397941 0.000000 15 C 6.325460 5.913450 1.396394 2.398867 0.000000 16 C 6.774239 7.254144 2.423449 1.387788 2.772849 17 C 6.955141 6.501453 2.425470 2.776696 1.389025 18 C 7.164576 7.150053 2.799248 2.404718 2.402068 19 H 6.130430 7.124983 2.150723 1.084234 3.384242 20 H 6.485197 5.688980 2.152042 3.386631 1.085314 21 H 7.239401 7.983823 3.402719 2.145700 3.855744 22 H 7.536125 6.729045 3.404392 3.859378 2.147804 23 H 7.880773 7.815891 3.882408 3.386575 3.384343 24 H 3.360060 1.090964 6.021318 6.903877 5.868659 25 H 3.518606 1.090033 6.288682 6.974683 5.948276 26 C 1.529512 2.459494 6.969376 7.414803 7.310516 27 C 2.448347 1.533257 7.232086 7.793758 7.281263 28 H 6.404031 6.465785 6.859661 6.454571 6.538245 29 H 3.190883 2.866535 6.860678 7.049644 6.738845 30 H 4.186691 4.436290 2.824900 2.824098 2.905866 31 H 2.180254 3.434115 7.914028 8.258847 8.321786 32 H 2.160412 2.763603 6.857778 7.435679 7.253809 33 H 2.749104 2.168160 7.711256 8.137027 7.718263 34 H 1.092081 3.213781 6.371124 6.437927 6.783023 35 H 1.089497 3.610882 5.678739 5.833648 6.358416 36 H 5.316397 5.166129 7.745232 7.628480 7.472100 37 H 5.958757 6.179190 4.579845 4.061287 4.359111 38 H 3.423517 2.182306 8.044508 8.709195 8.037476 39 O 6.550069 7.280358 2.839015 3.238582 4.054916 40 H 6.435787 7.391397 3.646398 3.966016 4.887718 41 H 6.429992 6.156748 2.711817 3.970126 3.085901 16 17 18 19 20 16 C 0.000000 17 C 2.406011 0.000000 18 C 1.389974 1.387998 0.000000 19 H 2.141163 3.860890 3.384560 0.000000 20 H 3.858092 2.139305 3.380784 4.287212 0.000000 21 H 1.082903 3.387280 2.147250 2.464498 4.940975 22 H 3.387757 1.082683 2.145868 4.943569 2.462042 23 H 2.147526 2.145084 1.083169 4.278123 4.273909 24 H 7.554376 6.617476 7.425064 7.314736 5.467172 25 H 7.316877 6.341016 7.022593 7.500555 5.705915 26 C 8.124725 8.027827 8.411583 7.458169 7.272945 27 C 8.349544 7.870000 8.385580 8.038833 7.129256 28 H 5.690776 5.783014 5.317824 7.005971 7.141650 29 H 7.123704 6.812744 7.007921 7.435053 6.900421 30 H 2.923602 3.001782 3.011142 3.434837 3.554864 31 H 8.951310 9.007899 9.306264 8.216662 8.330348 32 H 8.295342 8.131082 8.615945 7.443742 7.117367 33 H 8.541399 8.140030 8.543252 8.398600 7.659980 34 H 6.901693 7.223700 7.281031 6.446647 7.051210 35 H 6.617941 7.085039 7.203700 5.658655 6.593232 36 H 7.248343 7.080063 6.964963 8.100011 7.833916 37 H 3.220266 3.587666 2.925827 4.701275 5.154721 38 H 9.307556 8.678549 9.293494 8.968086 7.767647 39 O 4.593396 5.205461 5.422777 2.866970 4.346170 40 H 5.337096 6.057625 6.242842 3.430914 5.136947 41 H 5.113172 4.462081 5.311669 4.287444 2.694351 21 22 23 24 25 21 H 0.000000 22 H 4.282127 0.000000 23 H 2.473650 2.471432 0.000000 24 H 8.374030 6.816071 8.166476 0.000000 25 H 8.053219 6.411055 7.573615 1.755748 0.000000 26 C 8.668858 8.504139 9.143756 2.918770 3.403356 27 C 8.970584 8.160051 9.031207 2.168746 2.208532 28 H 5.706467 5.868277 5.026793 7.358701 5.954021 29 H 7.554394 7.023137 7.360294 3.945480 2.566760 30 H 3.575832 3.687572 3.703824 4.911898 4.485831 31 H 9.413279 9.506336 10.008111 3.921793 4.279220 32 H 8.908465 8.632195 9.435355 2.808565 3.825105 33 H 9.078836 8.394453 9.083006 3.041919 2.426544 34 H 7.245473 7.781780 7.879561 4.084861 3.794492 35 H 7.023439 7.790039 7.984403 4.093618 4.492958 36 H 7.449523 7.154037 6.952983 6.188619 4.605911 37 H 3.347099 3.955939 2.826550 6.850292 5.900058 38 H 9.973630 8.904595 9.951246 2.399556 2.721367 39 O 5.203722 6.143447 6.470156 7.067557 7.887679 40 H 5.868671 7.002743 7.287542 7.165616 8.105125 41 H 6.066475 5.068956 6.362880 5.677626 6.613221 26 27 28 29 30 26 C 0.000000 27 C 1.527241 0.000000 28 H 7.495081 7.076513 0.000000 29 H 3.651074 2.943569 4.273738 0.000000 30 H 5.453821 5.496056 4.278425 4.289979 0.000000 31 H 1.091055 2.186312 8.012396 4.121940 6.317013 32 H 1.093579 2.154981 8.305889 4.582557 5.776238 33 H 2.147764 1.092313 6.521725 2.253696 5.637769 34 H 2.170087 2.807395 5.768710 2.657453 4.297239 35 H 2.196240 3.417198 6.952594 4.179435 4.359395 36 H 6.031134 5.387054 2.474847 2.455917 4.942794 37 H 7.259264 7.108384 2.476793 4.938503 2.457759 38 H 2.184519 1.090663 8.018763 3.834716 6.472929 39 O 7.474784 8.183019 9.259478 8.577095 5.086878 40 H 7.288171 8.143549 9.737419 8.759818 5.584067 41 H 7.045176 7.335628 9.058668 7.977070 4.873523 31 32 33 34 35 31 H 0.000000 32 H 1.761045 0.000000 33 H 2.463388 3.047640 0.000000 34 H 2.460573 3.061803 2.666050 0.000000 35 H 2.641889 2.455634 3.796929 1.766785 0.000000 36 H 6.387594 6.985182 4.593895 4.555199 6.125650 37 H 7.973292 7.815791 6.910305 5.658514 6.239175 38 H 2.596400 2.473741 1.756945 3.830645 4.294647 39 O 8.279318 7.044249 8.866238 7.264360 5.944816 40 H 8.012886 6.788436 8.861552 7.189963 5.716931 41 H 8.030940 6.536186 8.124023 7.269687 6.192894 36 37 38 39 40 36 H 0.000000 37 H 4.283076 0.000000 38 H 6.213519 8.110929 0.000000 39 O 9.872557 7.056778 8.879935 0.000000 40 H 10.191747 7.635729 8.806822 0.959579 0.000000 41 H 9.435595 7.020191 7.858847 2.564922 3.121715 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3435200 0.2095155 0.1444294 Leave Link 202 at Sat Mar 3 20:55:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.5968540720 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027977376 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.5940563344 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3500 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.77D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 393.814 Ang**2 GePol: Cavity volume = 495.774 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146771788 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.5793791555 Hartrees. Leave Link 301 at Sat Mar 3 20:55:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41186 LenP2D= 88863. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 20:55:23 2018, MaxMem= 3087007744 cpu: 30.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:55:24 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 0.000069 0.000018 Rot= 1.000000 -0.000004 -0.000026 -0.000078 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18673045390 Leave Link 401 at Sat Mar 3 20:55:31 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1971 338. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-11 for 2108 1719. E= -1403.72587881682 DIIS: error= 9.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72587881682 IErMin= 1 ErrMin= 9.90D-05 ErrMax= 9.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=8.30D-04 OVMax= 8.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1403.72589986869 Delta-E= -0.000021051865 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72589986869 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.109D+01 Coeff: -0.909D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=9.14D-05 DE=-2.11D-05 OVMax= 2.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.11D+00 E= -1403.72590080812 Delta-E= -0.000000939430 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72590080812 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.425D+00 0.628D+00 Coeff: -0.521D-01 0.425D+00 0.628D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=5.37D-05 DE=-9.39D-07 OVMax= 7.00D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 1.12D+00 9.31D-01 E= -1403.72590095818 Delta-E= -0.000000150059 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72590095818 IErMin= 4 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.735D-01 0.217D+00 0.856D+00 Coeff: 0.174D-04-0.735D-01 0.217D+00 0.856D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 3.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.91D-01 E= -1403.72590097988 Delta-E= -0.000000021707 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72590097988 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.538D-01 0.670D-01 0.378D+00 0.606D+00 Coeff: 0.254D-02-0.538D-01 0.670D-01 0.378D+00 0.606D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=4.86D-06 DE=-2.17D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.13D+00 1.08D+00 1.04D+00 9.28D-01 E= -1403.72590098171 Delta-E= -0.000000001831 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72590098171 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-03-0.104D-01-0.360D-02 0.257D-01 0.217D+00 0.771D+00 Coeff: 0.939D-03-0.104D-01-0.360D-02 0.257D-01 0.217D+00 0.771D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=2.15D-06 DE=-1.83D-09 OVMax= 3.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.13D+00 1.09D+00 1.06D+00 1.01D+00 CP: 9.72D-01 E= -1403.72590098181 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72590098181 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03 0.122D-02-0.840D-02-0.278D-01 0.300D-01 0.326D+00 Coeff-Com: 0.679D+00 Coeff: 0.134D-03 0.122D-02-0.840D-02-0.278D-01 0.300D-01 0.326D+00 Coeff: 0.679D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=7.43D-07 DE=-9.46D-11 OVMax= 1.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.39D-09 CP: 1.00D+00 1.13D+00 1.09D+00 1.07D+00 1.04D+00 CP: 1.06D+00 8.23D-01 E= -1403.72590098181 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72590098181 IErMin= 8 ErrMin= 8.02D-08 ErrMax= 8.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-04 0.225D-02-0.368D-02-0.179D-01-0.189D-01 0.392D-01 Coeff-Com: 0.336D+00 0.663D+00 Coeff: -0.794D-04 0.225D-02-0.368D-02-0.179D-01-0.189D-01 0.392D-01 Coeff: 0.336D+00 0.663D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=2.74D-07 DE= 0.00D+00 OVMax= 5.55D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1403.72590098 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 KE= 1.398795084029D+03 PE=-6.870051177390D+03 EE= 2.282950813224D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 9576.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67643389D+02 Leave Link 801 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 21:08:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 21:08:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41186 LenP2D= 88863. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 377 Leave Link 701 at Sat Mar 3 21:09:17 2018, MaxMem= 3087007744 cpu: 244.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 21:09:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 21:13:11 2018, MaxMem= 3087007744 cpu: 2800.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.57237854D+00-4.04488753D-01 5.65999455D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000175680 -0.000126131 0.000135280 2 6 -0.000020802 -0.000014734 0.000050267 3 6 0.000000696 0.000010195 0.000026830 4 6 0.000011580 -0.000026620 0.000072256 5 6 0.000045596 0.000034386 0.000002895 6 6 0.000042644 0.000003921 0.000057319 7 6 0.000076425 0.000030654 0.000037852 8 8 -0.000029280 0.000087527 -0.000133918 9 14 -0.000041690 0.000020863 -0.000078527 10 1 0.000030747 -0.000010537 0.000031515 11 6 0.000018249 -0.000178767 0.000127485 12 6 -0.000172210 0.000076692 0.000017953 13 6 0.000025734 0.000005701 -0.000019191 14 6 0.000005184 -0.000009937 -0.000030890 15 6 0.000049421 -0.000043058 -0.000028060 16 6 0.000030479 -0.000002559 -0.000024678 17 6 0.000076206 -0.000034273 -0.000021050 18 6 0.000046487 -0.000051892 -0.000027308 19 1 0.000006689 0.000013764 0.000005966 20 1 -0.000002889 -0.000004936 -0.000000038 21 1 0.000000262 0.000003203 0.000001456 22 1 -0.000013856 -0.000023606 -0.000010969 23 1 -0.000005091 -0.000004281 -0.000010927 24 1 -0.000007580 0.000013669 -0.000011895 25 1 -0.000006643 -0.000010209 -0.000012206 26 6 -0.000065472 0.000000059 0.000065158 27 6 -0.000294370 0.000062519 -0.000000536 28 1 -0.000002004 -0.000000012 -0.000018986 29 1 0.000009073 -0.000004830 -0.000007253 30 1 0.000009141 -0.000003853 -0.000001150 31 1 0.000018360 -0.000010154 -0.000000897 32 1 -0.000052675 0.000025519 -0.000065149 33 1 0.000183474 -0.000105040 0.000206220 34 1 -0.000093189 0.000074270 -0.000122477 35 1 0.000110054 0.000084026 0.000043207 36 1 -0.000006582 0.000002119 -0.000004875 37 1 0.000008951 -0.000004062 -0.000012117 38 1 0.000175167 0.000140605 -0.000221753 39 8 -0.000016640 0.000294819 0.000285798 40 1 0.000019327 -0.000312137 -0.000302344 41 1 0.000006708 -0.000002884 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312137 RMS 0.000087429 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 21:13:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 300 Point Number: 249 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.568885 -0.404000 -0.994581 2 6 1.763285 -0.463848 0.825754 3 6 2.978301 -0.749897 1.452066 4 6 0.641959 -0.222280 1.616449 5 6 3.068296 -0.799091 2.833720 6 6 0.728971 -0.279984 3.002701 7 6 1.939706 -0.567012 3.612354 8 8 -1.459996 -0.183547 -2.447250 9 14 -2.695573 0.741850 -1.913798 10 1 -0.591529 -0.117171 -2.014716 11 6 2.103339 -2.109056 -1.533031 12 6 3.158658 0.371622 -1.594761 13 6 -2.641574 1.031159 -0.076580 14 6 -3.112945 0.070830 0.823317 15 6 -2.083602 2.203138 0.438251 16 6 -3.027097 0.274879 2.193335 17 6 -1.991460 2.412198 1.808358 18 6 -2.466377 1.447444 2.685991 19 1 -3.558944 -0.842580 0.446050 20 1 -1.718289 2.968261 -0.239275 21 1 -3.399991 -0.476656 2.878042 22 1 -1.554964 3.326061 2.191148 23 1 -2.403168 1.610526 3.754946 24 1 2.902455 1.030041 -2.426053 25 1 3.603283 0.992171 -0.816687 26 6 3.168722 -1.871084 -2.604355 27 6 4.073994 -0.760920 -2.074747 28 1 2.008876 -0.608574 4.692019 29 1 3.864194 -0.937116 0.856045 30 1 -0.308351 0.015452 1.149990 31 1 3.723654 -2.783860 -2.826369 32 1 2.693105 -1.542783 -3.532753 33 1 4.662813 -1.149259 -1.240702 34 1 2.527464 -2.644075 -0.680674 35 1 1.251065 -2.678835 -1.901790 36 1 4.017379 -1.019836 3.305784 37 1 -0.154182 -0.094635 3.600437 38 1 4.777838 -0.411104 -2.830907 39 8 -4.077418 -0.068078 -2.265195 40 1 -4.022153 -0.736160 -2.951785 41 1 -2.679036 2.058026 -2.586181 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11464 NET REACTION COORDINATE UP TO THIS POINT = 28.88948 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. Point Number250 in FORWARD path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 21:13:11 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.566125 -0.406492 -0.992410 2 6 0 1.762784 -0.464921 0.827601 3 6 0 2.978739 -0.749783 1.452606 4 6 0 0.642231 -0.223509 1.619323 5 6 0 3.070345 -0.797870 2.834160 6 6 0 0.730864 -0.280080 3.005475 7 6 0 1.942498 -0.565890 3.613895 8 8 0 -1.460080 -0.181077 -2.450624 9 14 0 -2.696147 0.742585 -1.915303 10 1 0 -0.593018 -0.119034 -2.014007 11 6 0 2.104760 -2.110286 -1.530694 12 6 0 3.152922 0.373448 -1.594592 13 6 0 -2.640326 1.030749 -0.077849 14 6 0 -3.112497 0.070625 0.821835 15 6 0 -2.081121 2.201983 0.437261 16 6 0 -3.026220 0.274116 2.191913 17 6 0 -1.988587 2.410512 1.807389 18 6 0 -2.464346 1.445969 2.684814 19 1 0 -3.559637 -0.842119 0.444353 20 1 0 -1.715272 2.966999 -0.240094 21 1 0 -3.399824 -0.477227 2.876444 22 1 0 -1.551296 3.323848 2.190366 23 1 0 -2.401014 1.608730 3.753775 24 1 0 2.893769 1.031525 -2.425306 25 1 0 3.596989 0.994925 -0.816991 26 6 0 3.167761 -1.869614 -2.603726 27 6 0 4.071067 -0.756337 -2.076629 28 1 0 2.012924 -0.606662 4.693467 29 1 0 3.864007 -0.937020 0.855575 30 1 0 -0.308662 0.013153 1.153579 31 1 0 3.725066 -2.780810 -2.826538 32 1 0 2.689132 -1.542968 -3.531455 33 1 0 4.664997 -1.142601 -1.244049 34 1 0 2.530896 -2.643801 -0.678847 35 1 0 1.253749 -2.682176 -1.898340 36 1 0 4.020061 -1.017713 3.305320 37 1 0 -0.151715 -0.094940 3.604067 38 1 0 4.771315 -0.403090 -2.835912 39 8 0 -4.077605 -0.067980 -2.266862 40 1 0 -4.017570 -0.746984 -2.944248 41 1 0 -2.681863 2.059232 -2.586650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831537 0.000000 3 C 2.844544 1.396541 0.000000 4 C 2.776367 1.393105 2.400839 0.000000 5 C 4.130192 2.418026 1.385422 2.775149 0.000000 6 C 4.086163 2.417057 2.772177 1.390134 2.402213 7 C 4.624404 2.793909 2.403910 2.405459 1.390626 8 O 3.366766 4.605884 5.938160 4.581046 6.988141 9 Si 4.509887 5.372491 6.765672 4.956985 7.627767 10 H 2.405867 3.707314 5.017241 3.838990 6.114390 11 C 1.866224 2.895813 3.393360 3.952408 4.659049 12 C 1.867848 2.915882 3.252293 4.121793 4.581774 13 C 4.538317 4.737536 6.089867 3.902402 6.665989 14 C 5.040698 4.904610 6.178519 3.849739 6.559822 15 C 4.706432 4.694714 5.945253 3.833657 6.425094 16 C 5.629634 5.034092 6.136324 3.746068 6.223322 17 C 5.330137 4.827098 5.898106 3.727551 6.077891 18 C 5.761796 4.996936 5.997236 3.684189 5.974104 19 H 5.341114 5.349516 6.616303 4.406691 7.047680 20 H 4.765920 5.001492 6.222013 4.381164 6.821100 21 H 6.295529 5.554316 6.541228 4.240629 6.478247 22 H 5.810665 5.214885 6.136773 4.209679 6.225962 23 H 6.505812 5.495429 6.308701 4.144192 6.047577 24 H 2.425639 3.754981 4.268312 4.796203 5.571341 25 H 2.473692 2.863589 2.928705 4.018806 4.101508 26 C 2.702277 3.964988 4.212313 5.188652 5.543350 27 C 2.751846 3.721242 3.694418 5.069604 5.011887 28 H 5.706916 3.876542 3.384739 3.387619 2.147492 29 H 2.996125 2.153787 1.084068 3.387070 2.136366 30 H 2.880313 2.150745 3.387993 1.084954 3.860025 31 H 3.696273 4.750434 4.795117 5.984091 6.033590 32 H 2.999912 4.584940 5.055085 5.697482 6.420401 33 H 3.195025 3.629577 3.204641 5.022577 4.392442 34 H 2.456554 2.758061 2.886340 3.834900 4.004957 35 H 2.469215 3.550505 4.235395 4.335084 5.408066 36 H 4.986569 3.397053 2.142121 3.857859 1.082720 37 H 4.916873 3.392780 3.854523 2.141515 3.386523 38 H 3.697533 4.740929 4.660999 6.077063 5.932863 39 O 5.795732 6.621435 8.005704 6.115839 8.811717 40 H 5.924800 6.907886 8.263212 6.543237 9.145005 41 H 5.163991 6.146816 7.499905 5.826725 8.404529 6 7 8 9 10 6 C 0.000000 7 C 1.385611 0.000000 8 O 5.880396 6.964482 0.000000 9 Si 6.083117 7.334928 1.633273 0.000000 10 H 5.193631 6.188845 0.972769 2.274924 0.000000 11 C 5.080756 5.373852 4.156465 5.597813 3.387726 12 C 5.239665 5.429164 4.724412 5.869475 3.801384 13 C 4.752903 6.097582 2.914029 1.860751 3.043383 14 C 4.434264 5.809795 3.674619 2.849000 3.798123 15 C 4.545725 5.825945 3.795332 2.835958 3.689211 16 C 3.883902 5.236010 4.920685 4.147003 4.874915 17 C 4.008754 5.251272 5.012616 4.140176 4.790540 18 C 3.645742 4.932650 5.479831 4.659352 5.294339 19 H 5.028283 6.355768 3.636758 2.970669 3.920103 20 H 5.202002 6.380738 3.855120 2.952365 3.732267 21 H 4.137402 5.393709 5.676967 4.994391 5.650041 22 H 4.342920 5.418772 5.816494 4.982984 5.518015 23 H 3.733124 4.859489 6.525591 5.742453 6.286599 24 H 5.990981 6.318908 4.519629 5.620565 3.694677 25 H 4.944852 4.980586 5.442948 6.393241 4.497768 26 C 6.318879 6.469914 4.928641 6.456231 4.189959 27 C 6.100128 6.078580 5.573543 6.933108 4.707841 28 H 2.144679 1.082634 7.954929 8.226278 7.212414 29 H 3.856193 3.382050 6.312550 7.316725 5.363644 30 H 2.143856 3.384696 3.788636 3.956033 3.183070 31 H 7.016500 7.040071 5.812543 7.380829 5.137227 32 H 6.939825 7.250392 4.498766 6.069343 3.886226 33 H 5.854897 5.598591 6.316401 7.628300 5.411770 34 H 4.733025 4.805368 5.013191 6.349678 4.232723 35 H 5.485515 5.944558 3.731673 5.227902 3.161270 36 H 3.384203 2.148402 7.991419 8.686829 7.098124 37 H 1.082374 2.146537 6.195040 6.135066 5.635431 38 H 7.103674 7.044765 6.247241 7.610722 5.434362 39 O 7.138901 8.430472 2.626404 1.639828 3.494122 40 H 7.626587 8.863659 2.665459 2.241361 3.603779 41 H 6.956360 8.168399 2.555434 1.477996 3.071813 11 12 13 14 15 11 C 0.000000 12 C 2.696602 0.000000 13 C 5.873049 6.024474 0.000000 14 C 6.124585 6.722076 1.397932 0.000000 15 C 6.323773 5.904843 1.396366 2.398816 0.000000 16 C 6.772749 7.247709 2.423474 1.387792 2.772848 17 C 6.952402 6.492936 2.425413 2.776609 1.388992 18 C 7.161996 7.142642 2.799229 2.404654 2.402065 19 H 6.131431 7.119926 2.150688 1.084218 3.384171 20 H 6.483604 5.679832 2.152002 3.386578 1.085313 21 H 7.238107 7.978239 3.402745 2.145720 3.855743 22 H 7.532785 6.720152 3.404275 3.859233 2.147714 23 H 7.877734 7.808788 3.882354 3.386480 3.384309 24 H 3.360632 1.091014 6.011386 6.895106 5.857797 25 H 3.518303 1.089997 6.281061 6.968306 5.938945 26 C 1.529475 2.459653 6.966063 7.412195 7.305905 27 C 2.448998 1.533545 7.227143 7.790286 7.274662 28 H 6.403866 6.465284 6.862893 6.458962 6.539493 29 H 3.188383 2.868150 6.859281 7.048978 6.735938 30 H 4.187950 4.434504 2.826407 2.823977 2.906148 31 H 2.180414 3.434294 7.912110 8.257940 8.318197 32 H 2.160182 2.763908 6.852338 7.430593 7.247805 33 H 2.751980 2.169713 7.710462 8.138133 7.715125 34 H 1.091730 3.213923 6.372210 6.439568 6.782184 35 H 1.089238 3.610534 5.680125 5.834498 6.358569 36 H 5.314990 5.166855 7.746146 7.630567 7.471052 37 H 5.959788 6.177870 4.584415 4.066258 4.362009 38 H 3.424708 2.182448 8.037116 8.703908 8.028445 39 O 6.552450 7.275117 2.839851 3.238934 4.055979 40 H 6.429591 7.381930 3.643265 3.958664 4.886803 41 H 6.435191 6.153923 2.711750 3.969606 3.086309 16 17 18 19 20 16 C 0.000000 17 C 2.405977 0.000000 18 C 1.389926 1.388008 0.000000 19 H 2.141140 3.860786 3.384476 0.000000 20 H 3.858090 2.139291 3.380789 4.287135 0.000000 21 H 1.082903 3.387256 2.147213 2.464498 4.940973 22 H 3.387664 1.082626 2.145826 4.943407 2.461984 23 H 2.147438 2.145080 1.083134 4.278007 4.273889 24 H 7.545770 6.607171 7.415827 7.306978 5.455682 25 H 7.310264 6.331660 7.014689 7.495533 5.695789 26 C 8.121522 8.022800 8.407281 7.456836 7.267984 27 C 8.345883 7.863455 8.380520 8.036812 7.121644 28 H 5.694428 5.783154 5.319203 7.011693 7.142165 29 H 7.122350 6.809168 7.005198 7.435630 6.897116 30 H 2.920849 2.999491 3.007427 3.435597 3.556134 31 H 8.949708 9.003828 9.303197 8.217307 8.326120 32 H 8.289993 8.124919 8.610115 7.439446 7.111374 33 H 8.542116 8.136711 8.541909 8.401524 7.655363 34 H 6.901959 7.221715 7.279621 6.449978 7.050073 35 H 6.617248 7.083829 7.202161 5.660628 6.593788 36 H 7.249729 7.078161 6.964359 8.103566 7.832109 37 H 3.223842 3.588793 2.927061 4.707016 5.157301 38 H 9.302644 8.670229 9.287208 8.964242 7.757035 39 O 4.593813 5.206384 5.423444 2.866752 4.347356 40 H 5.329688 6.055130 6.237619 3.420727 5.138744 41 H 5.112718 4.462242 5.311473 4.286643 2.695304 21 22 23 24 25 21 H 0.000000 22 H 4.282047 0.000000 23 H 2.473570 2.471416 0.000000 24 H 8.366253 6.805717 8.157753 0.000000 25 H 8.047614 6.401010 7.566023 1.755715 0.000000 26 C 8.666266 8.498521 9.139363 2.919505 3.403269 27 C 8.968001 8.152676 9.026350 2.168884 2.208700 28 H 5.711056 5.866693 5.027308 7.357749 5.953107 29 H 7.553711 7.018702 7.357370 3.947241 2.569277 30 H 3.572676 3.685074 3.699300 4.909284 4.483429 31 H 9.412467 9.501377 10.004871 3.922491 4.279118 32 H 8.903502 8.625913 9.429601 2.809530 3.825366 33 H 9.080888 8.389678 9.081663 3.042933 2.427352 34 H 7.246210 7.778786 7.877556 4.085318 3.794202 35 H 7.022542 7.788333 7.982204 4.093768 4.492345 36 H 7.451896 7.150685 6.951944 6.189344 4.606858 37 H 3.350491 3.955438 2.825642 6.848156 5.897995 38 H 9.970156 8.895446 9.945537 2.398312 2.722045 39 O 5.203889 6.144397 6.470733 7.059325 7.882341 40 H 5.859593 7.001317 7.281906 7.155348 8.095738 41 H 6.065846 5.069252 6.362611 5.671850 6.609722 26 27 28 29 30 26 C 0.000000 27 C 1.527475 0.000000 28 H 7.495180 7.077609 0.000000 29 H 3.649829 2.945053 4.273764 0.000000 30 H 5.454142 5.496216 4.278403 4.289849 0.000000 31 H 1.091106 2.186452 8.013041 4.120294 6.318110 32 H 1.093830 2.155239 8.305617 4.581871 5.775624 33 H 2.149183 1.093225 6.524939 2.256606 5.641071 34 H 2.170282 2.808638 5.768880 2.654192 4.298869 35 H 2.195738 3.417298 6.952411 4.176489 4.361208 36 H 6.030669 5.388533 2.474776 2.456036 4.942723 37 H 7.259827 7.109124 2.476755 4.938556 2.457887 38 H 2.185403 1.091623 8.021328 3.838667 6.472671 39 O 7.473599 8.179907 9.264496 8.577531 5.090278 40 H 7.280469 8.135041 9.732483 8.751801 5.579067 41 H 7.046575 7.334140 9.063559 7.979652 4.879328 31 32 33 34 35 31 H 0.000000 32 H 1.761340 0.000000 33 H 2.464035 3.049027 0.000000 34 H 2.461177 3.061740 2.669728 0.000000 35 H 2.641720 2.454625 3.799342 1.766278 0.000000 36 H 6.387113 6.984895 4.596553 4.553609 6.123805 37 H 7.974711 7.815554 6.913939 5.660075 6.240641 38 H 2.597744 2.473578 1.758467 3.833170 4.294944 39 O 8.279755 7.040136 8.867585 7.268351 5.949216 40 H 8.006166 6.779251 8.856306 7.184174 5.711891 41 H 8.033199 6.535755 8.125926 7.275376 6.200304 36 37 38 39 40 36 H 0.000000 37 H 4.283045 0.000000 38 H 6.217464 8.111998 0.000000 39 O 9.875394 7.062658 8.873528 0.000000 40 H 10.184984 7.632196 8.796277 0.960990 0.000000 41 H 9.439210 7.026171 7.853345 2.564253 3.128393 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3433575 0.2096486 0.1444648 Leave Link 202 at Sat Mar 3 21:13:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.6518832337 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027984955 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.6490847382 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3501 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.57% GePol: Cavity surface area = 393.841 Ang**2 GePol: Cavity volume = 495.777 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146792954 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.6344054427 Hartrees. Leave Link 301 at Sat Mar 3 21:13:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41191 LenP2D= 88870. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sat Mar 3 21:13:15 2018, MaxMem= 3087007744 cpu: 31.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 21:13:15 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000021 0.000019 0.000039 Rot= 1.000000 0.000006 -0.000036 -0.000090 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18661740350 Leave Link 401 at Sat Mar 3 21:13:22 2018, MaxMem= 3087007744 cpu: 86.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2711. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1956 129. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-11 for 1746 1720. E= -1403.72585608776 DIIS: error= 2.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72585608776 IErMin= 1 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 4.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=8.85D-04 OVMax= 1.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -1403.72590813486 Delta-E= -0.000052047101 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72590813486 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 4.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=2.81D-04 DE=-5.20D-05 OVMax= 6.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.15D+00 E= -1403.72591036173 Delta-E= -0.000002226870 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72591036173 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.483D+00 0.582D+00 Coeff: -0.650D-01 0.483D+00 0.582D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.13D-04 DE=-2.23D-06 OVMax= 1.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.16D+00 8.11D-01 E= -1403.72591088937 Delta-E= -0.000000527645 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72591088937 IErMin= 4 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02-0.578D-01 0.167D+00 0.892D+00 Coeff: -0.155D-02-0.578D-01 0.167D+00 0.892D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=4.93D-05 DE=-5.28D-07 OVMax= 8.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.17D+00 9.35D-01 9.72D-01 E= -1403.72591094074 Delta-E= -0.000000051363 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72591094074 IErMin= 5 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-02-0.565D-01 0.343D-01 0.389D+00 0.629D+00 Coeff: 0.350D-02-0.565D-01 0.343D-01 0.389D+00 0.629D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=6.28D-06 DE=-5.14D-08 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.17D+00 9.42D-01 1.04D+00 8.89D-01 E= -1403.72591094732 Delta-E= -0.000000006583 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72591094732 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.159D-01-0.534D-02 0.549D-01 0.275D+00 0.690D+00 Coeff: 0.156D-02-0.159D-01-0.534D-02 0.549D-01 0.275D+00 0.690D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=4.01D-06 DE=-6.58D-09 OVMax= 7.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 1.17D+00 9.49D-01 1.04D+00 9.81D-01 CP: 8.78D-01 E= -1403.72591094817 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72591094817 IErMin= 7 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03 0.564D-03-0.581D-02-0.240D-01 0.295D-01 0.246D+00 Coeff-Com: 0.753D+00 Coeff: 0.139D-03 0.564D-03-0.581D-02-0.240D-01 0.295D-01 0.246D+00 Coeff: 0.753D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.37D-06 DE=-8.52D-10 OVMax= 2.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.17D+00 9.50D-01 1.04D+00 1.00D+00 CP: 9.71D-01 9.07D-01 E= -1403.72591094823 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1403.72591094823 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.253D-02-0.231D-02-0.206D-01-0.238D-01 0.264D-01 Coeff-Com: 0.363D+00 0.655D+00 Coeff: -0.154D-03 0.253D-02-0.231D-02-0.206D-01-0.238D-01 0.264D-01 Coeff: 0.363D+00 0.655D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=4.54D-07 DE=-6.18D-11 OVMax= 9.04D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1403.72591095 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 KE= 1.398790497914D+03 PE=-6.870155409435D+03 EE= 2.283004595130D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sat Mar 3 21:26:54 2018, MaxMem= 3087007744 cpu: 9672.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 21:26:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67815764D+02 Leave Link 801 at Sat Mar 3 21:26:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 41. Will process 42 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41191 LenP2D= 88870. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 8 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Mar 3 21:27:01 2018, MaxMem= 3087007744 cpu: 66.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 21:27:01 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 41. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007312. G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 377 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sat Mar 3 22:23:02 2018, MaxMem= 3087007744 cpu: 40197.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.09D-01 1.03D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 1.54D-02 2.76D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 2.92D-04 2.62D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.63D-06 1.68D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.94D-08 1.72D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.23D-10 1.25D-06. 103 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 6.41D-13 5.26D-08. 21 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.60D-15 3.78D-09. 18 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 1.48D-15 3.18D-09. 18 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 5.84D-15 6.30D-09. 17 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 5.01D-15 7.13D-09. 11 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 3.16D-15 3.98D-09. 10 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 4.32D-15 4.77D-09. 10 vectors produced by pass 13 Test12= 5.48D-14 1.00D-09 XBig12= 6.65D-15 6.69D-09. 9 vectors produced by pass 14 Test12= 5.48D-14 1.00D-09 XBig12= 3.80D-15 4.96D-09. 7 vectors produced by pass 15 Test12= 5.48D-14 1.00D-09 XBig12= 4.48D-15 3.87D-09. 7 vectors produced by pass 16 Test12= 5.48D-14 1.00D-09 XBig12= 5.09D-15 4.25D-09. 6 vectors produced by pass 17 Test12= 5.48D-14 1.00D-09 XBig12= 2.17D-15 3.35D-09. 5 vectors produced by pass 18 Test12= 5.48D-14 1.00D-09 XBig12= 1.55D-15 2.34D-09. 5 vectors produced by pass 19 Test12= 5.48D-14 1.00D-09 XBig12= 2.03D-15 3.15D-09. 5 vectors produced by pass 20 Test12= 5.48D-14 1.00D-09 XBig12= 3.65D-15 4.17D-09. 5 vectors produced by pass 21 Test12= 5.48D-14 1.00D-09 XBig12= 1.50D-15 2.58D-09. 2 vectors produced by pass 22 Test12= 5.48D-14 1.00D-09 XBig12= 1.20D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 979 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sun Mar 4 02:41:01 2018, MaxMem= 3087007744 cpu: 185506.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41191 LenP2D= 88870. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 377 Leave Link 701 at Sun Mar 4 02:43:11 2018, MaxMem= 3087007744 cpu: 1554.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 02:43:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 03:31:01 2018, MaxMem= 3087007744 cpu: 34413.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.57627664D+00-4.11768015D-01 5.74837006D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000159594 -0.000154968 0.000123764 2 6 -0.000009391 -0.000024495 0.000030529 3 6 0.000016290 0.000006067 -0.000003328 4 6 0.000003387 -0.000025261 0.000061477 5 6 0.000051347 0.000033712 0.000011002 6 6 0.000050023 0.000000991 0.000069686 7 6 0.000064110 0.000030103 0.000033835 8 8 0.000180881 0.000078700 -0.000006009 9 14 -0.000027358 0.000036467 -0.000074974 10 1 -0.000172122 -0.000018243 -0.000080046 11 6 0.000043668 0.000040556 0.000020806 12 6 -0.000080663 0.000022327 -0.000015847 13 6 0.000034099 -0.000015081 -0.000029836 14 6 0.000010425 -0.000003455 -0.000039336 15 6 0.000056252 -0.000029308 -0.000024421 16 6 0.000016291 -0.000021142 -0.000026819 17 6 0.000060446 -0.000045222 -0.000014558 18 6 0.000049569 -0.000032900 -0.000029624 19 1 -0.000000029 0.000003401 0.000001582 20 1 0.000000126 -0.000000049 0.000000711 21 1 0.000001306 0.000001988 0.000000127 22 1 0.000006341 0.000008049 0.000007110 23 1 0.000002502 0.000001877 0.000011728 24 1 0.000007098 -0.000011591 0.000010699 25 1 -0.000001954 0.000003873 0.000005881 26 6 0.000013613 0.000074675 -0.000049975 27 6 0.000164964 0.000155924 -0.000075470 28 1 0.000002497 0.000000389 0.000009997 29 1 -0.000009292 0.000004468 0.000006398 30 1 -0.000009939 0.000003286 -0.000000925 31 1 -0.000015942 0.000010569 -0.000000096 32 1 0.000043808 -0.000020934 0.000055860 33 1 -0.000188538 0.000107749 -0.000216177 34 1 0.000026117 -0.000023617 0.000039276 35 1 -0.000020321 -0.000017686 -0.000010534 36 1 0.000005697 -0.000001208 0.000002539 37 1 -0.000006269 0.000002581 0.000007667 38 1 -0.000180422 -0.000148577 0.000227095 39 8 0.000031263 -0.000762612 -0.000757620 40 1 -0.000050411 0.000727303 0.000716818 41 1 -0.000009876 0.000001294 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762612 RMS 0.000147647 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 03:31:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001730352 Current lowest Hessian eigenvalue = 0.0000078338 Pt250 Step number 1 out of a maximum of 300 Point Number: 250 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.566125 -0.406492 -0.992410 2 6 1.762784 -0.464921 0.827601 3 6 2.978739 -0.749783 1.452606 4 6 0.642231 -0.223509 1.619323 5 6 3.070345 -0.797870 2.834160 6 6 0.730864 -0.280080 3.005475 7 6 1.942498 -0.565890 3.613895 8 8 -1.460080 -0.181077 -2.450624 9 14 -2.696147 0.742585 -1.915303 10 1 -0.593018 -0.119034 -2.014007 11 6 2.104760 -2.110286 -1.530694 12 6 3.152922 0.373448 -1.594592 13 6 -2.640326 1.030749 -0.077849 14 6 -3.112497 0.070625 0.821835 15 6 -2.081121 2.201983 0.437261 16 6 -3.026220 0.274116 2.191913 17 6 -1.988587 2.410512 1.807389 18 6 -2.464346 1.445969 2.684814 19 1 -3.559637 -0.842119 0.444353 20 1 -1.715272 2.966999 -0.240094 21 1 -3.399824 -0.477227 2.876444 22 1 -1.551296 3.323848 2.190366 23 1 -2.401014 1.608730 3.753775 24 1 2.893769 1.031525 -2.425306 25 1 3.596989 0.994925 -0.816991 26 6 3.167761 -1.869614 -2.603726 27 6 4.071067 -0.756337 -2.076629 28 1 2.012924 -0.606662 4.693467 29 1 3.864007 -0.937020 0.855575 30 1 -0.308662 0.013153 1.153579 31 1 3.725066 -2.780810 -2.826538 32 1 2.689132 -1.542968 -3.531455 33 1 4.664997 -1.142601 -1.244049 34 1 2.530896 -2.643801 -0.678847 35 1 1.253749 -2.682176 -1.898340 36 1 4.020061 -1.017713 3.305320 37 1 -0.151715 -0.094940 3.604067 38 1 4.771315 -0.403090 -2.835912 39 8 -4.077605 -0.067980 -2.266862 40 1 -4.017570 -0.746984 -2.944248 41 1 -2.681863 2.059232 -2.586650 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11446 NET REACTION COORDINATE UP TO THIS POINT = 29.00394 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. Point Number251 in FORWARD path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 03:31:04 2018, MaxMem= 3087007744 cpu: 23.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.563154 -0.408931 -0.990263 2 6 0 1.762295 -0.466059 0.829514 3 6 0 2.979260 -0.749471 1.453226 4 6 0 0.642584 -0.224711 1.622450 5 6 0 3.072654 -0.796301 2.834716 6 6 0 0.733023 -0.279925 3.008558 7 6 0 1.945622 -0.564424 3.615690 8 8 0 -1.459807 -0.178048 -2.454227 9 14 0 -2.696842 0.743135 -1.916920 10 1 0 -0.594517 -0.120127 -2.013935 11 6 0 2.105793 -2.111204 -1.529101 12 6 0 3.147104 0.375374 -1.594680 13 6 0 -2.639116 1.030077 -0.079251 14 6 0 -3.112000 0.070190 0.820288 15 6 0 -2.078530 2.200572 0.436138 16 6 0 -3.025185 0.273174 2.190439 17 6 0 -1.985442 2.408588 1.806309 18 6 0 -2.462025 1.444293 2.683580 19 1 0 -3.560305 -0.841921 0.442677 20 1 0 -1.712227 2.965535 -0.241032 21 1 0 -3.399454 -0.477959 2.874832 22 1 0 -1.547234 3.321424 2.189484 23 1 0 -2.398426 1.606763 3.752589 24 1 0 2.885353 1.032678 -2.425160 25 1 0 3.590545 0.997997 -0.817620 26 6 0 3.166692 -1.867703 -2.603604 27 6 0 4.067468 -0.752124 -2.077408 28 1 0 2.017393 -0.604317 4.695216 29 1 0 3.863917 -0.936556 0.855272 30 1 0 -0.308997 0.010904 1.157549 31 1 0 3.726101 -2.777444 -2.827019 32 1 0 2.686165 -1.542423 -3.530701 33 1 0 4.662087 -1.136914 -1.245217 34 1 0 2.534597 -2.643599 -0.677784 35 1 0 1.255817 -2.685472 -1.895578 36 1 0 4.023087 -1.015189 3.304884 37 1 0 -0.148946 -0.094844 3.608099 38 1 0 4.766599 -0.398034 -2.836608 39 8 0 -4.077645 -0.068912 -2.267901 40 1 0 -4.017219 -0.747737 -2.944014 41 1 0 -2.685423 2.060176 -2.587467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831532 0.000000 3 C 2.844638 1.396547 0.000000 4 C 2.776267 1.393107 2.400847 0.000000 5 C 4.130268 2.418044 1.385435 2.775165 0.000000 6 C 4.086115 2.417081 2.772203 1.390152 2.402235 7 C 4.624421 2.793933 2.403934 2.405477 1.390642 8 O 3.366718 4.609539 5.941383 4.587104 6.992736 9 Si 4.509270 5.374844 6.767858 4.961415 7.631186 10 H 2.405589 3.709371 5.018881 3.842480 6.116762 11 C 1.866156 2.896129 3.392866 3.953747 4.659045 12 C 1.867981 2.915891 3.253180 4.121001 4.582348 13 C 4.534286 4.736738 6.089452 3.903822 6.667171 14 C 5.036339 4.903712 6.178665 3.850627 6.561910 15 C 4.701700 4.692291 5.942934 3.833249 6.424104 16 C 5.624499 5.031753 6.135360 3.744734 6.224348 17 C 5.324637 4.823199 5.894597 3.724861 6.075629 18 C 5.756182 4.993183 5.994494 3.681055 5.972920 19 H 5.337661 5.349858 6.617829 4.408751 7.051246 20 H 4.761983 4.999420 6.219472 4.381252 6.819584 21 H 6.290565 5.552217 6.540847 4.239182 6.480056 22 H 5.805244 5.210329 6.132162 4.206175 6.222166 23 H 6.500137 5.491134 6.305427 4.139992 6.045653 24 H 2.425979 3.755046 4.269280 4.795225 5.571943 25 H 2.473775 2.863391 2.929856 4.017391 4.102107 26 C 2.702262 3.965254 4.212297 5.189420 5.543652 27 C 2.751591 3.721001 3.694534 5.069215 5.012043 28 H 5.706942 3.876576 3.384783 3.387638 2.147531 29 H 2.996314 2.153798 1.084051 3.387074 2.136345 30 H 2.879984 2.150663 3.387954 1.084967 3.860056 31 H 3.696196 4.750712 4.794887 5.985173 6.033835 32 H 2.999964 4.585147 5.055117 5.698031 6.420640 33 H 3.193486 3.628134 3.203688 5.021159 4.391831 34 H 2.456641 2.758637 2.885594 3.836901 4.004956 35 H 2.469147 3.550836 4.234719 4.336809 5.407915 36 H 4.986693 3.397084 2.142152 3.857880 1.082725 37 H 4.916795 3.392812 3.854567 2.141538 3.386572 38 H 3.697454 4.740351 4.660554 6.076244 5.932284 39 O 5.793667 6.622431 8.006863 6.118796 8.814339 40 H 5.922203 6.908085 8.263561 6.545221 9.146714 41 H 5.167006 6.151407 7.503995 5.832644 8.409219 6 7 8 9 10 6 C 0.000000 7 C 1.385621 0.000000 8 O 5.887352 6.970662 0.000000 9 Si 6.088593 7.339752 1.633259 0.000000 10 H 5.197436 6.192123 0.972593 2.274731 0.000000 11 C 5.082168 5.374668 4.160103 5.600264 3.389857 12 C 5.238989 5.429064 4.718975 5.864367 3.797503 13 C 4.756258 6.100397 2.913906 1.860832 3.040782 14 C 4.437940 5.813480 3.676114 2.849126 3.795623 15 C 4.546982 5.826539 3.794057 2.836074 3.686570 16 C 3.885790 5.238495 4.922087 4.147177 4.872329 17 C 4.007937 5.250326 5.011901 4.140321 4.787832 18 C 3.645116 4.932659 5.480283 4.659546 5.291658 19 H 5.033116 6.360837 3.639351 2.970803 3.918140 20 H 5.203085 6.380813 3.852799 2.952478 3.730117 21 H 4.139380 5.396868 5.679002 4.994560 5.647633 22 H 4.340527 5.416080 5.815325 4.983144 5.515494 23 H 3.730838 4.858348 6.526188 5.742668 6.284030 24 H 5.990053 6.318678 4.510777 5.612757 3.688843 25 H 4.943496 4.980077 5.437611 6.387851 4.494009 26 C 6.319822 6.470638 4.927650 6.455156 4.189084 27 C 6.099881 6.078554 5.569768 6.929462 4.705056 28 H 2.144680 1.082645 7.961606 8.231646 7.215901 29 H 3.856203 3.382047 6.314282 7.317784 5.364377 30 H 2.143973 3.384784 3.795392 3.961102 3.187005 31 H 7.017839 7.041026 5.812871 7.380850 5.137137 32 H 6.940503 7.250917 4.495486 6.066699 3.884119 33 H 5.853767 5.597799 6.313376 7.624934 5.408944 34 H 4.735160 4.806639 5.018959 6.354005 4.236102 35 H 5.487305 5.945481 3.738165 5.232525 3.165239 36 H 3.384219 2.148406 7.995642 8.690016 7.100228 37 H 1.082393 2.146574 6.202990 6.141646 5.639720 38 H 7.102792 7.043986 6.242014 7.605987 5.430984 39 O 7.143394 8.434567 2.626729 1.639886 3.492749 40 H 7.629991 8.866724 2.665482 2.240763 3.601920 41 H 6.962567 8.173998 2.555295 1.477958 3.074824 11 12 13 14 15 11 C 0.000000 12 C 2.696609 0.000000 13 C 5.872297 6.017101 0.000000 14 C 6.124008 6.715772 1.397917 0.000000 15 C 6.321562 5.896001 1.396404 2.398783 0.000000 16 C 6.771055 7.241183 2.423519 1.387823 2.772831 17 C 6.949222 6.484113 2.425473 2.776594 1.388994 18 C 7.159135 7.135014 2.799316 2.404680 2.402087 19 H 6.132181 7.114911 2.150668 1.084211 3.384149 20 H 6.481488 5.670485 2.152044 3.386559 1.085313 21 H 7.236703 7.972587 3.402777 2.145752 3.855723 22 H 7.529006 6.710881 3.404356 3.859238 2.147744 23 H 7.874486 7.801443 3.882460 3.386538 3.384345 24 H 3.360749 1.090990 6.001920 6.886766 5.847318 25 H 3.518213 1.090010 6.273347 6.961872 5.929292 26 C 1.529495 2.459615 6.962534 7.409482 7.300907 27 C 2.448654 1.533410 7.221297 7.785730 7.267022 28 H 6.404737 6.465202 6.866575 6.463799 6.540927 29 H 3.186853 2.870060 6.857872 7.048274 6.732749 30 H 4.189588 4.433085 2.828045 2.823842 2.906257 31 H 2.180335 3.434262 7.909704 8.256602 8.313999 32 H 2.160265 2.763800 6.847545 7.426327 7.242109 33 H 2.750359 2.168943 7.704732 8.133870 7.707249 34 H 1.091814 3.214040 6.373494 6.441500 6.781427 35 H 1.089287 3.610579 5.681095 5.835016 6.358317 36 H 5.314573 5.167856 7.747285 7.632871 7.469976 37 H 5.961576 6.176889 4.589438 4.071709 4.365039 38 H 3.424093 2.182500 8.030388 8.698531 8.019938 39 O 6.553753 7.269636 2.840305 3.238631 4.056951 40 H 6.430575 7.376287 3.642343 3.957069 4.886356 41 H 6.440210 6.151630 2.711899 3.969232 3.087105 16 17 18 19 20 16 C 0.000000 17 C 2.405953 0.000000 18 C 1.389913 1.388020 0.000000 19 H 2.141136 3.860763 3.384471 0.000000 20 H 3.858071 2.139262 3.380788 4.287140 0.000000 21 H 1.082900 3.387230 2.147185 2.464492 4.940950 22 H 3.387649 1.082645 2.145832 4.943403 2.461968 23 H 2.147463 2.145107 1.083153 4.278030 4.273890 24 H 7.537576 6.597204 7.406963 7.299665 5.444639 25 H 7.303538 6.321898 7.006510 7.490547 5.685336 26 C 8.118223 8.017386 8.402743 7.455503 7.262630 27 C 8.340952 7.855639 8.374099 8.033791 7.113237 28 H 5.698376 5.783258 5.320589 7.017924 7.142860 29 H 7.120803 6.805105 7.002049 7.436279 6.893590 30 H 2.917760 2.996706 3.003149 3.436474 3.557377 31 H 8.947682 8.999132 9.299606 8.217594 8.321331 32 H 8.285370 8.118995 8.604745 7.436183 7.105594 33 H 8.537344 8.128471 8.535283 8.399032 7.646592 34 H 6.902568 7.219838 7.278452 6.453627 7.049017 35 H 6.616351 7.082314 7.200416 5.662256 6.593988 36 H 7.251207 7.076044 6.963602 8.107409 7.830294 37 H 3.227684 3.589754 2.928141 4.713320 5.159998 38 H 9.296968 8.661632 9.280067 8.960361 7.747632 39 O 4.593636 5.207159 5.423761 2.865732 4.348708 40 H 5.328133 6.054426 6.236461 3.418672 5.138821 41 H 5.112455 4.462805 5.311605 4.285949 2.696764 21 22 23 24 25 21 H 0.000000 22 H 4.282025 0.000000 23 H 2.473577 2.471414 0.000000 24 H 8.358872 6.795669 8.149385 0.000000 25 H 8.041936 6.390443 7.558120 1.755757 0.000000 26 C 8.663655 8.492457 9.134749 2.919453 3.403179 27 C 8.964082 8.144018 9.020033 2.168835 2.208493 28 H 5.715943 5.864870 5.027612 7.357504 5.952611 29 H 7.552847 7.013634 7.353900 3.949266 2.572119 30 H 3.569170 3.682074 3.694146 4.907514 4.481303 31 H 9.411284 9.495765 10.001117 3.922420 4.279020 32 H 8.899365 8.619698 9.424264 2.809456 3.825238 33 H 9.077306 8.380312 9.075058 3.042397 2.426704 34 H 7.247347 7.775864 7.875817 4.085506 3.794179 35 H 7.021501 7.786374 7.979885 4.093957 4.492314 36 H 7.454373 7.146944 6.950604 6.190444 4.608150 37 H 3.354140 3.954563 2.824270 6.846787 5.896192 38 H 9.965509 8.885970 9.938526 2.399023 2.721823 39 O 5.203362 6.145376 6.471010 7.051352 7.876721 40 H 5.857763 7.000836 7.280705 7.147348 8.089945 41 H 6.065367 5.070057 6.362724 5.667066 6.606689 26 27 28 29 30 26 C 0.000000 27 C 1.527350 0.000000 28 H 7.495986 7.077647 0.000000 29 H 3.649244 2.945515 4.273781 0.000000 30 H 5.454892 5.495508 4.278513 4.289786 0.000000 31 H 1.091091 2.186406 8.014124 4.119117 6.319310 32 H 1.093720 2.155141 8.306203 4.581587 5.776116 33 H 2.148366 1.092784 6.524325 2.255943 5.639367 34 H 2.170331 2.808259 5.770208 2.651669 4.301262 35 H 2.195789 3.417056 6.953400 4.174693 4.363561 36 H 6.030789 5.388900 2.474802 2.456037 4.942759 37 H 7.260974 7.108808 2.476775 4.938583 2.458046 38 H 2.184931 1.091123 8.020540 3.838596 6.471646 39 O 7.471864 8.175935 9.269366 8.577611 5.093406 40 H 7.278652 8.131001 9.736270 8.751144 5.581153 41 H 7.048102 7.332852 9.069370 7.982900 4.885904 31 32 33 34 35 31 H 0.000000 32 H 1.761224 0.000000 33 H 2.463636 3.048302 0.000000 34 H 2.461057 3.061812 2.668013 0.000000 35 H 2.641655 2.454808 3.797851 1.766366 0.000000 36 H 6.387016 6.985024 4.596364 4.552908 6.123106 37 H 7.976407 7.816381 6.912788 5.662716 6.243009 38 H 2.596983 2.473782 1.757667 3.832090 4.294589 39 O 8.279324 7.036691 8.863940 7.271810 5.952380 40 H 8.005773 6.775772 8.852555 7.187237 5.714800 41 H 8.035396 6.536235 8.124588 7.281551 6.207516 36 37 38 39 40 36 H 0.000000 37 H 4.283087 0.000000 38 H 6.217042 8.111027 0.000000 39 O 9.877916 7.068431 8.868618 0.000000 40 H 10.186598 7.636752 8.791432 0.959991 0.000000 41 H 9.443610 7.032983 7.850955 2.563868 3.128128 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431839 0.2098040 0.1445041 Leave Link 202 at Sun Mar 4 03:31:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 758 basis functions, 1224 primitive gaussians, 858 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1784.7474773751 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0027991558 Hartrees. Nuclear repulsion after empirical dispersion term = 1784.7446782193 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 41 GePol: Total number of spheres = 41 GePol: Number of exposed spheres = 38 ( 92.68%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.56D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.42% GePol: Cavity surface area = 393.841 Ang**2 GePol: Cavity volume = 495.755 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0146793252 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1784.7299988941 Hartrees. Leave Link 301 at Sun Mar 4 03:31:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41190 LenP2D= 88873. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.05D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 848 848 848 848 848 MxSgAt= 41 MxSgA2= 41. Leave Link 302 at Sun Mar 4 03:31:07 2018, MaxMem= 3087007744 cpu: 29.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 03:31:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC6af_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000067 0.000016 Rot= 1.000000 0.000000 -0.000035 -0.000091 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1403.18670259989 Leave Link 401 at Sun Mar 4 03:31:15 2018, MaxMem= 3087007744 cpu: 87.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2579 680. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-12 for 1768 1721. E= -1403.72590049903 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1403.72590049903 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=8.06D-04 OVMax= 9.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1403.72592178911 Delta-E= -0.000021290077 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1403.72592178911 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-01 0.109D+01 Coeff: -0.879D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.11D-04 DE=-2.13D-05 OVMax= 2.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.12D+00 E= -1403.72592269777 Delta-E= -0.000000908654 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1403.72592269777 IErMin= 3 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.483D+00 0.575D+00 Coeff: -0.575D-01 0.483D+00 0.575D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=6.37D-05 DE=-9.09D-07 OVMax= 9.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.91D-07 CP: 1.00D+00 1.12D+00 8.52D-01 E= -1403.72592290884 Delta-E= -0.000000211079 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1403.72592290884 IErMin= 4 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.797D-01 0.174D+00 0.905D+00 Coeff: 0.386D-03-0.797D-01 0.174D+00 0.905D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.37D-05 DE=-2.11D-07 OVMax= 3.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.13D+00 9.92D-01 1.04D+00 E= -1403.72592293183 Delta-E= -0.000000022990 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1403.72592293183 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.517D-01 0.477D-01 0.356D+00 0.646D+00 Coeff: 0.247D-02-0.517D-01 0.477D-01 0.356D+00 0.646D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=3.23D-06 DE=-2.30D-08 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.13D+00 1.01D+00 1.08D+00 9.41D-01 E= -1403.72592293337 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1403.72592293337 IErMin= 6 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.124D-01-0.164D-02 0.346D-01 0.290D+00 0.689D+00 Coeff: 0.106D-02-0.124D-01-0.164D-02 0.346D-01 0.290D+00 0.689D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=3.06D-06 DE=-1.53D-09 OVMax= 4.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.13D+00 1.01D+00 1.10D+00 1.03D+00 CP: 8.98D-01 E= -1403.72592293367 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1403.72592293367 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-04 0.152D-02-0.587D-02-0.287D-01 0.299D-01 0.257D+00 Coeff-Com: 0.746D+00 Coeff: 0.960D-04 0.152D-02-0.587D-02-0.287D-01 0.299D-01 0.257D+00 Coeff: 0.746D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.13D-07 DE=-2.99D-10 OVMax= 2.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 1.00D+00 1.13D+00 1.01D+00 1.10D+00 1.06D+00 CP: 9.84D-01 8.65D-01 E= -1403.72592293361 Delta-E= 0.000000000061 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1403.72592293367 IErMin= 8 ErrMin= 7.19D-08 ErrMax= 7.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.232D-02-0.283D-02-0.192D-01-0.226D-01 0.414D-01 Coeff-Com: 0.367D+00 0.634D+00 Coeff: -0.831D-04 0.232D-02-0.283D-02-0.192D-01-0.226D-01 0.414D-01 Coeff: 0.367D+00 0.634D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=2.45D-07 DE= 6.14D-11 OVMax= 4.57D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1403.72592293 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 KE= 1.398793711211D+03 PE=-6.870346798170D+03 EE= 2.283097165131D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.21 (included in total energy above) Leave Link 502 at Sun Mar 4 03:44:40 2018, MaxMem= 3087007744 cpu: 9590.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 03:44:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 758 NBasis= 758 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 758 NOA= 81 NOB= 81 NVA= 677 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.67919794D+02 Leave Link 801 at Sun Mar 4 03:44:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 03:44:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 03:44:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 03:44:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 03:44:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 47586 NPrTT= 146601 LenC2= 41190 LenP2D= 88873. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 376 Leave Link 701 at Sun Mar 4 03:45:01 2018, MaxMem= 3087007744 cpu: 240.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 03:45:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 03:48:55 2018, MaxMem= 3087007744 cpu: 2810.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.57666755D+00-4.12577531D-01 5.78204746D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000134843 -0.000109209 0.000096508 2 6 -0.000009214 -0.000020584 0.000034150 3 6 0.000009033 0.000004660 0.000010773 4 6 0.000008027 -0.000023519 0.000057479 5 6 0.000040505 0.000028850 0.000007532 6 6 0.000039793 0.000002134 0.000054288 7 6 0.000056283 0.000026933 0.000030802 8 8 0.000020064 0.000075512 -0.000079531 9 14 -0.000023218 0.000023282 -0.000065974 10 1 -0.000015164 -0.000002750 -0.000006633 11 6 0.000017585 -0.000016489 0.000030653 12 6 -0.000104364 0.000031481 -0.000000726 13 6 0.000019931 -0.000011095 -0.000024257 14 6 0.000007137 -0.000007710 -0.000027897 15 6 0.000044431 -0.000026126 -0.000020834 16 6 0.000017361 -0.000016151 -0.000027420 17 6 0.000054840 -0.000034911 -0.000020471 18 6 0.000040537 -0.000030808 -0.000023741 19 1 -0.000001012 0.000000801 -0.000002495 20 1 0.000004663 -0.000002421 -0.000001590 21 1 0.000000548 -0.000001155 -0.000002424 22 1 0.000006213 -0.000004136 -0.000001652 23 1 0.000003998 -0.000003167 -0.000001939 24 1 -0.000012693 -0.000000061 0.000001874 25 1 -0.000010547 0.000004272 -0.000001163 26 6 -0.000019865 0.000032081 0.000005683 27 6 -0.000063961 0.000075024 -0.000016151 28 1 0.000006858 0.000003959 0.000001678 29 1 -0.000000157 0.000000354 -0.000000209 30 1 0.000000212 -0.000003899 0.000006278 31 1 0.000000333 0.000006604 -0.000000480 32 1 -0.000004439 -0.000000161 0.000002408 33 1 -0.000002030 0.000009543 -0.000002262 34 1 0.000003665 0.000002071 0.000000062 35 1 0.000005204 -0.000004150 0.000004684 36 1 0.000004076 0.000004088 -0.000001200 37 1 0.000004711 0.000000032 0.000005462 38 1 -0.000008389 0.000008702 -0.000002933 39 8 -0.000001887 -0.000016567 -0.000016355 40 1 0.000001316 -0.000005323 -0.000001348 41 1 -0.000005541 0.000000006 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134843 RMS 0.000030708 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 03:48:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 300 Point Number: 251 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.563154 -0.408931 -0.990263 2 6 1.762295 -0.466059 0.829514 3 6 2.979260 -0.749471 1.453226 4 6 0.642584 -0.224711 1.622450 5 6 3.072654 -0.796301 2.834716 6 6 0.733023 -0.279925 3.008558 7 6 1.945622 -0.564424 3.615690 8 8 -1.459807 -0.178048 -2.454227 9 14 -2.696842 0.743135 -1.916920 10 1 -0.594517 -0.120127 -2.013935 11 6 2.105793 -2.111204 -1.529101 12 6 3.147104 0.375374 -1.594680 13 6 -2.639116 1.030077 -0.079251 14 6 -3.112000 0.070190 0.820288 15 6 -2.078530 2.200572 0.436138 16 6 -3.025185 0.273174 2.190439 17 6 -1.985442 2.408588 1.806309 18 6 -2.462025 1.444293 2.683580 19 1 -3.560305 -0.841921 0.442677 20 1 -1.712227 2.965535 -0.241032 21 1 -3.399454 -0.477959 2.874832 22 1 -1.547234 3.321424 2.189484 23 1 -2.398426 1.606763 3.752589 24 1 2.885353 1.032678 -2.425160 25 1 3.590545 0.997997 -0.817620 26 6 3.166692 -1.867703 -2.603604 27 6 4.067468 -0.752124 -2.077408 28 1 2.017393 -0.604317 4.695216 29 1 3.863917 -0.936556 0.855272 30 1 -0.308997 0.010904 1.157549 31 1 3.726101 -2.777444 -2.827019 32 1 2.686165 -1.542423 -3.530701 33 1 4.662087 -1.136914 -1.245217 34 1 2.534597 -2.643599 -0.677784 35 1 1.255817 -2.685472 -1.895578 36 1 4.023087 -1.015189 3.304884 37 1 -0.148946 -0.094844 3.608099 38 1 4.766599 -0.398034 -2.836608 39 8 -4.077645 -0.068912 -2.267901 40 1 -4.017219 -0.747737 -2.944014 41 1 -2.685423 2.060176 -2.587467 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11431 NET REACTION COORDINATE UP TO THIS POINT = 29.11826 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000916 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1403.676802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00003 0.11648 3 -0.00016 0.23286 4 -0.00045 0.34920 5 -0.00096 0.46552 6 -0.00177 0.58190 7 -0.00301 0.69830 8 -0.00488 0.81471 9 -0.00755 0.93115 10 -0.01110 1.04760 11 -0.01536 1.16405 12 -0.01978 1.28050 13 -0.02339 1.39694 14 -0.02535 1.51290 15 -0.02675 1.62889 16 -0.02800 1.74521 17 -0.02912 1.86159 18 -0.03013 1.97800 19 -0.03105 2.09442 20 -0.03191 2.21083 21 -0.03271 2.32727 22 -0.03345 2.44367 23 -0.03414 2.56008 24 -0.03477 2.67637 25 -0.03534 2.79237 26 -0.03586 2.90799 27 -0.03636 3.02249 28 -0.03682 3.13783 29 -0.03726 3.25340 30 -0.03767 3.36965 31 -0.03805 3.48598 32 -0.03840 3.60239 33 -0.03873 3.71881 34 -0.03905 3.83523 35 -0.03935 3.95163 36 -0.03963 4.06796 37 -0.03990 4.18418 38 -0.04015 4.30018 39 -0.04040 4.41618 40 -0.04064 4.53238 41 -0.04087 4.64873 42 -0.04109 4.76515 43 -0.04129 4.88158 44 -0.04150 4.99803 45 -0.04169 5.11448 46 -0.04188 5.23093 47 -0.04205 5.34738 48 -0.04223 5.46383 49 -0.04239 5.58029 50 -0.04255 5.69674 51 -0.04270 5.81319 52 -0.04285 5.92964 53 -0.04299 6.04609 54 -0.04313 6.16255 55 -0.04326 6.27900 56 -0.04339 6.39545 57 -0.04351 6.51190 58 -0.04363 6.62835 59 -0.04374 6.74481 60 -0.04385 6.86126 61 -0.04395 6.97771 62 -0.04405 7.09416 63 -0.04415 7.21061 64 -0.04424 7.32707 65 -0.04433 7.44352 66 -0.04442 7.55997 67 -0.04450 7.67642 68 -0.04458 7.79287 69 -0.04466 7.90932 70 -0.04473 8.02578 71 -0.04480 8.14223 72 -0.04487 8.25868 73 -0.04494 8.37513 74 -0.04501 8.49158 75 -0.04507 8.60803 76 -0.04513 8.72449 77 -0.04519 8.84092 78 -0.04525 8.95729 79 -0.04530 9.07320 80 -0.04534 9.18793 81 -0.04540 9.30051 82 -0.04545 9.41541 83 -0.04550 9.53077 84 -0.04554 9.64696 85 -0.04559 9.76326 86 -0.04563 9.87964 87 -0.04567 9.99605 88 -0.04571 10.11247 89 -0.04575 10.22889 90 -0.04579 10.34530 91 -0.04582 10.46170 92 -0.04586 10.57808 93 -0.04589 10.69442 94 -0.04592 10.81070 95 -0.04595 10.92688 96 -0.04598 11.04295 97 -0.04601 11.15886 98 -0.04604 11.27470 99 -0.04607 11.39046 100 -0.04609 11.50617 101 -0.04612 11.62169 102 -0.04614 11.73718 103 -0.04617 11.85363 104 -0.04619 11.97007 105 -0.04622 12.08652 106 -0.04624 12.20297 107 -0.04627 12.31942 108 -0.04629 12.43587 109 -0.04631 12.55232 110 -0.04634 12.66877 111 -0.04636 12.78522 112 -0.04638 12.90167 113 -0.04641 13.01812 114 -0.04643 13.13457 115 -0.04645 13.25103 116 -0.04648 13.36748 117 -0.04650 13.48393 118 -0.04652 13.60038 119 -0.04655 13.71683 120 -0.04657 13.83328 121 -0.04659 13.94973 122 -0.04662 14.06618 123 -0.04664 14.18263 124 -0.04667 14.29908 125 -0.04669 14.41553 126 -0.04672 14.53198 127 -0.04674 14.64843 128 -0.04676 14.76488 129 -0.04679 14.88133 130 -0.04681 14.99778 131 -0.04684 15.11423 132 -0.04686 15.23068 133 -0.04689 15.34712 134 -0.04691 15.46348 135 -0.04693 15.57950 136 -0.04695 15.69402 137 -0.04698 15.80568 138 -0.04700 15.91761 139 -0.04702 16.03176 140 -0.04705 16.14712 141 -0.04707 16.26313 142 -0.04709 16.37930 143 -0.04712 16.49550 144 -0.04714 16.61138 145 -0.04716 16.72709 146 -0.04718 16.84246 147 -0.04720 16.95813 148 -0.04722 17.07387 149 -0.04724 17.18961 150 -0.04726 17.30424 151 -0.04728 17.41730 152 -0.04730 17.53040 153 -0.04733 17.64685 154 -0.04735 17.76330 155 -0.04736 17.87975 156 -0.04738 17.99620 157 -0.04740 18.11265 158 -0.04742 18.22911 159 -0.04744 18.34556 160 -0.04746 18.46201 161 -0.04748 18.57846 162 -0.04750 18.69491 163 -0.04752 18.81137 164 -0.04754 18.92782 165 -0.04756 19.04427 166 -0.04758 19.16072 167 -0.04759 19.27717 168 -0.04761 19.39362 169 -0.04763 19.51008 170 -0.04765 19.62653 171 -0.04767 19.74298 172 -0.04769 19.85943 173 -0.04771 19.97588 174 -0.04773 20.09233 175 -0.04775 20.20879 176 -0.04777 20.32524 177 -0.04779 20.44169 178 -0.04780 20.55814 179 -0.04782 20.67459 180 -0.04784 20.79104 181 -0.04786 20.90749 182 -0.04788 21.02395 183 -0.04790 21.14038 184 -0.04792 21.25678 185 -0.04794 21.37284 186 -0.04796 21.48745 187 -0.04797 21.59885 188 -0.04800 21.70883 189 -0.04802 21.82214 190 -0.04804 21.93749 191 -0.04805 22.05347 192 -0.04807 22.16975 193 -0.04809 22.28607 194 -0.04811 22.40241 195 -0.04813 22.51869 196 -0.04815 22.63488 197 -0.04817 22.75080 198 -0.04819 22.86649 199 -0.04821 22.98178 200 -0.04822 23.09712 201 -0.04824 23.21239 202 -0.04826 23.32804 203 -0.04828 23.44449 204 -0.04830 23.56095 205 -0.04832 23.67740 206 -0.04834 23.79385 207 -0.04836 23.91030 208 -0.04838 24.02675 209 -0.04840 24.14321 210 -0.04842 24.25966 211 -0.04844 24.37611 212 -0.04846 24.49256 213 -0.04848 24.60902 214 -0.04850 24.72547 215 -0.04852 24.84192 216 -0.04854 24.95838 217 -0.04856 25.07483 218 -0.04858 25.19128 219 -0.04860 25.30773 220 -0.04862 25.42418 221 -0.04864 25.54064 222 -0.04866 25.65709 223 -0.04868 25.77354 224 -0.04870 25.88999 225 -0.04871 26.00645 226 -0.04873 26.12290 227 -0.04875 26.23935 228 -0.04877 26.35578 229 -0.04879 26.47218 230 -0.04881 26.58830 231 -0.04882 26.70333 232 -0.04883 26.81573 233 -0.04885 26.92606 234 -0.04887 27.03940 235 -0.04889 27.15444 236 -0.04890 27.27029 237 -0.04892 27.38648 238 -0.04894 27.50277 239 -0.04895 27.61914 240 -0.04897 27.73551 241 -0.04898 27.85191 242 -0.04900 27.96827 243 -0.04901 28.08458 244 -0.04903 28.20076 245 -0.04904 28.31653 246 -0.04905 28.43177 247 -0.04906 28.54599 248 -0.04908 28.66043 249 -0.04909 28.77485 250 -0.04910 28.88948 251 -0.04911 29.00394 252 -0.04912 29.11826 -------------------------------------------------------------------------- Total number of points: 251 Total number of gradient calculations: 252 Total number of Hessian calculations: 6 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 03:48:56 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.563154 -0.408931 -0.990263 2 6 0 1.762295 -0.466059 0.829514 3 6 0 2.979260 -0.749471 1.453226 4 6 0 0.642584 -0.224711 1.622450 5 6 0 3.072654 -0.796301 2.834716 6 6 0 0.733023 -0.279925 3.008558 7 6 0 1.945622 -0.564424 3.615690 8 8 0 -1.459807 -0.178048 -2.454227 9 14 0 -2.696842 0.743135 -1.916920 10 1 0 -0.594517 -0.120127 -2.013935 11 6 0 2.105793 -2.111204 -1.529101 12 6 0 3.147104 0.375374 -1.594680 13 6 0 -2.639116 1.030077 -0.079251 14 6 0 -3.112000 0.070190 0.820288 15 6 0 -2.078530 2.200572 0.436138 16 6 0 -3.025185 0.273174 2.190439 17 6 0 -1.985442 2.408588 1.806309 18 6 0 -2.462025 1.444293 2.683580 19 1 0 -3.560305 -0.841921 0.442677 20 1 0 -1.712227 2.965535 -0.241032 21 1 0 -3.399454 -0.477959 2.874832 22 1 0 -1.547234 3.321424 2.189484 23 1 0 -2.398426 1.606763 3.752589 24 1 0 2.885353 1.032678 -2.425160 25 1 0 3.590545 0.997997 -0.817620 26 6 0 3.166692 -1.867703 -2.603604 27 6 0 4.067468 -0.752124 -2.077408 28 1 0 2.017393 -0.604317 4.695216 29 1 0 3.863917 -0.936556 0.855272 30 1 0 -0.308997 0.010904 1.157549 31 1 0 3.726101 -2.777444 -2.827019 32 1 0 2.686165 -1.542423 -3.530701 33 1 0 4.662087 -1.136914 -1.245217 34 1 0 2.534597 -2.643599 -0.677784 35 1 0 1.255817 -2.685472 -1.895578 36 1 0 4.023087 -1.015189 3.304884 37 1 0 -0.148946 -0.094844 3.608099 38 1 0 4.766599 -0.398034 -2.836608 39 8 0 -4.077645 -0.068912 -2.267901 40 1 0 -4.017219 -0.747737 -2.944014 41 1 0 -2.685423 2.060176 -2.587467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831532 0.000000 3 C 2.844638 1.396547 0.000000 4 C 2.776267 1.393107 2.400847 0.000000 5 C 4.130268 2.418044 1.385435 2.775165 0.000000 6 C 4.086115 2.417081 2.772203 1.390152 2.402235 7 C 4.624421 2.793933 2.403934 2.405477 1.390642 8 O 3.366718 4.609539 5.941383 4.587104 6.992736 9 Si 4.509270 5.374844 6.767858 4.961415 7.631186 10 H 2.405589 3.709371 5.018881 3.842480 6.116762 11 C 1.866156 2.896129 3.392866 3.953747 4.659045 12 C 1.867981 2.915891 3.253180 4.121001 4.582348 13 C 4.534286 4.736738 6.089452 3.903822 6.667171 14 C 5.036339 4.903712 6.178665 3.850627 6.561910 15 C 4.701700 4.692291 5.942934 3.833249 6.424104 16 C 5.624499 5.031753 6.135360 3.744734 6.224348 17 C 5.324637 4.823199 5.894597 3.724861 6.075629 18 C 5.756182 4.993183 5.994494 3.681055 5.972920 19 H 5.337661 5.349858 6.617829 4.408751 7.051246 20 H 4.761983 4.999420 6.219472 4.381252 6.819584 21 H 6.290565 5.552217 6.540847 4.239182 6.480056 22 H 5.805244 5.210329 6.132162 4.206175 6.222166 23 H 6.500137 5.491134 6.305427 4.139992 6.045653 24 H 2.425979 3.755046 4.269280 4.795225 5.571943 25 H 2.473775 2.863391 2.929856 4.017391 4.102107 26 C 2.702262 3.965254 4.212297 5.189420 5.543652 27 C 2.751591 3.721001 3.694534 5.069215 5.012043 28 H 5.706942 3.876576 3.384783 3.387638 2.147531 29 H 2.996314 2.153798 1.084051 3.387074 2.136345 30 H 2.879984 2.150663 3.387954 1.084967 3.860056 31 H 3.696196 4.750712 4.794887 5.985173 6.033835 32 H 2.999964 4.585147 5.055117 5.698031 6.420640 33 H 3.193486 3.628134 3.203688 5.021159 4.391831 34 H 2.456641 2.758637 2.885594 3.836901 4.004956 35 H 2.469147 3.550836 4.234719 4.336809 5.407915 36 H 4.986693 3.397084 2.142152 3.857880 1.082725 37 H 4.916795 3.392812 3.854567 2.141538 3.386572 38 H 3.697454 4.740351 4.660554 6.076244 5.932284 39 O 5.793667 6.622431 8.006863 6.118796 8.814339 40 H 5.922203 6.908085 8.263561 6.545221 9.146714 41 H 5.167006 6.151407 7.503995 5.832644 8.409219 6 7 8 9 10 6 C 0.000000 7 C 1.385621 0.000000 8 O 5.887352 6.970662 0.000000 9 Si 6.088593 7.339752 1.633259 0.000000 10 H 5.197436 6.192123 0.972593 2.274731 0.000000 11 C 5.082168 5.374668 4.160103 5.600264 3.389857 12 C 5.238989 5.429064 4.718975 5.864367 3.797503 13 C 4.756258 6.100397 2.913906 1.860832 3.040782 14 C 4.437940 5.813480 3.676114 2.849126 3.795623 15 C 4.546982 5.826539 3.794057 2.836074 3.686570 16 C 3.885790 5.238495 4.922087 4.147177 4.872329 17 C 4.007937 5.250326 5.011901 4.140321 4.787832 18 C 3.645116 4.932659 5.480283 4.659546 5.291658 19 H 5.033116 6.360837 3.639351 2.970803 3.918140 20 H 5.203085 6.380813 3.852799 2.952478 3.730117 21 H 4.139380 5.396868 5.679002 4.994560 5.647633 22 H 4.340527 5.416080 5.815325 4.983144 5.515494 23 H 3.730838 4.858348 6.526188 5.742668 6.284030 24 H 5.990053 6.318678 4.510777 5.612757 3.688843 25 H 4.943496 4.980077 5.437611 6.387851 4.494009 26 C 6.319822 6.470638 4.927650 6.455156 4.189084 27 C 6.099881 6.078554 5.569768 6.929462 4.705056 28 H 2.144680 1.082645 7.961606 8.231646 7.215901 29 H 3.856203 3.382047 6.314282 7.317784 5.364377 30 H 2.143973 3.384784 3.795392 3.961102 3.187005 31 H 7.017839 7.041026 5.812871 7.380850 5.137137 32 H 6.940503 7.250917 4.495486 6.066699 3.884119 33 H 5.853767 5.597799 6.313376 7.624934 5.408944 34 H 4.735160 4.806639 5.018959 6.354005 4.236102 35 H 5.487305 5.945481 3.738165 5.232525 3.165239 36 H 3.384219 2.148406 7.995642 8.690016 7.100228 37 H 1.082393 2.146574 6.202990 6.141646 5.639720 38 H 7.102792 7.043986 6.242014 7.605987 5.430984 39 O 7.143394 8.434567 2.626729 1.639886 3.492749 40 H 7.629991 8.866724 2.665482 2.240763 3.601920 41 H 6.962567 8.173998 2.555295 1.477958 3.074824 11 12 13 14 15 11 C 0.000000 12 C 2.696609 0.000000 13 C 5.872297 6.017101 0.000000 14 C 6.124008 6.715772 1.397917 0.000000 15 C 6.321562 5.896001 1.396404 2.398783 0.000000 16 C 6.771055 7.241183 2.423519 1.387823 2.772831 17 C 6.949222 6.484113 2.425473 2.776594 1.388994 18 C 7.159135 7.135014 2.799316 2.404680 2.402087 19 H 6.132181 7.114911 2.150668 1.084211 3.384149 20 H 6.481488 5.670485 2.152044 3.386559 1.085313 21 H 7.236703 7.972587 3.402777 2.145752 3.855723 22 H 7.529006 6.710881 3.404356 3.859238 2.147744 23 H 7.874486 7.801443 3.882460 3.386538 3.384345 24 H 3.360749 1.090990 6.001920 6.886766 5.847318 25 H 3.518213 1.090010 6.273347 6.961872 5.929292 26 C 1.529495 2.459615 6.962534 7.409482 7.300907 27 C 2.448654 1.533410 7.221297 7.785730 7.267022 28 H 6.404737 6.465202 6.866575 6.463799 6.540927 29 H 3.186853 2.870060 6.857872 7.048274 6.732749 30 H 4.189588 4.433085 2.828045 2.823842 2.906257 31 H 2.180335 3.434262 7.909704 8.256602 8.313999 32 H 2.160265 2.763800 6.847545 7.426327 7.242109 33 H 2.750359 2.168943 7.704732 8.133870 7.707249 34 H 1.091814 3.214040 6.373494 6.441500 6.781427 35 H 1.089287 3.610579 5.681095 5.835016 6.358317 36 H 5.314573 5.167856 7.747285 7.632871 7.469976 37 H 5.961576 6.176889 4.589438 4.071709 4.365039 38 H 3.424093 2.182500 8.030388 8.698531 8.019938 39 O 6.553753 7.269636 2.840305 3.238631 4.056951 40 H 6.430575 7.376287 3.642343 3.957069 4.886356 41 H 6.440210 6.151630 2.711899 3.969232 3.087105 16 17 18 19 20 16 C 0.000000 17 C 2.405953 0.000000 18 C 1.389913 1.388020 0.000000 19 H 2.141136 3.860763 3.384471 0.000000 20 H 3.858071 2.139262 3.380788 4.287140 0.000000 21 H 1.082900 3.387230 2.147185 2.464492 4.940950 22 H 3.387649 1.082645 2.145832 4.943403 2.461968 23 H 2.147463 2.145107 1.083153 4.278030 4.273890 24 H 7.537576 6.597204 7.406963 7.299665 5.444639 25 H 7.303538 6.321898 7.006510 7.490547 5.685336 26 C 8.118223 8.017386 8.402743 7.455503 7.262630 27 C 8.340952 7.855639 8.374099 8.033791 7.113237 28 H 5.698376 5.783258 5.320589 7.017924 7.142860 29 H 7.120803 6.805105 7.002049 7.436279 6.893590 30 H 2.917760 2.996706 3.003149 3.436474 3.557377 31 H 8.947682 8.999132 9.299606 8.217594 8.321331 32 H 8.285370 8.118995 8.604745 7.436183 7.105594 33 H 8.537344 8.128471 8.535283 8.399032 7.646592 34 H 6.902568 7.219838 7.278452 6.453627 7.049017 35 H 6.616351 7.082314 7.200416 5.662256 6.593988 36 H 7.251207 7.076044 6.963602 8.107409 7.830294 37 H 3.227684 3.589754 2.928141 4.713320 5.159998 38 H 9.296968 8.661632 9.280067 8.960361 7.747632 39 O 4.593636 5.207159 5.423761 2.865732 4.348708 40 H 5.328133 6.054426 6.236461 3.418672 5.138821 41 H 5.112455 4.462805 5.311605 4.285949 2.696764 21 22 23 24 25 21 H 0.000000 22 H 4.282025 0.000000 23 H 2.473577 2.471414 0.000000 24 H 8.358872 6.795669 8.149385 0.000000 25 H 8.041936 6.390443 7.558120 1.755757 0.000000 26 C 8.663655 8.492457 9.134749 2.919453 3.403179 27 C 8.964082 8.144018 9.020033 2.168835 2.208493 28 H 5.715943 5.864870 5.027612 7.357504 5.952611 29 H 7.552847 7.013634 7.353900 3.949266 2.572119 30 H 3.569170 3.682074 3.694146 4.907514 4.481303 31 H 9.411284 9.495765 10.001117 3.922420 4.279020 32 H 8.899365 8.619698 9.424264 2.809456 3.825238 33 H 9.077306 8.380312 9.075058 3.042397 2.426704 34 H 7.247347 7.775864 7.875817 4.085506 3.794179 35 H 7.021501 7.786374 7.979885 4.093957 4.492314 36 H 7.454373 7.146944 6.950604 6.190444 4.608150 37 H 3.354140 3.954563 2.824270 6.846787 5.896192 38 H 9.965509 8.885970 9.938526 2.399023 2.721823 39 O 5.203362 6.145376 6.471010 7.051352 7.876721 40 H 5.857763 7.000836 7.280705 7.147348 8.089945 41 H 6.065367 5.070057 6.362724 5.667066 6.606689 26 27 28 29 30 26 C 0.000000 27 C 1.527350 0.000000 28 H 7.495986 7.077647 0.000000 29 H 3.649244 2.945515 4.273781 0.000000 30 H 5.454892 5.495508 4.278513 4.289786 0.000000 31 H 1.091091 2.186406 8.014124 4.119117 6.319310 32 H 1.093720 2.155141 8.306203 4.581587 5.776116 33 H 2.148366 1.092784 6.524325 2.255943 5.639367 34 H 2.170331 2.808259 5.770208 2.651669 4.301262 35 H 2.195789 3.417056 6.953400 4.174693 4.363561 36 H 6.030789 5.388900 2.474802 2.456037 4.942759 37 H 7.260974 7.108808 2.476775 4.938583 2.458046 38 H 2.184931 1.091123 8.020540 3.838596 6.471646 39 O 7.471864 8.175935 9.269366 8.577611 5.093406 40 H 7.278652 8.131001 9.736270 8.751144 5.581153 41 H 7.048102 7.332852 9.069370 7.982900 4.885904 31 32 33 34 35 31 H 0.000000 32 H 1.761224 0.000000 33 H 2.463636 3.048302 0.000000 34 H 2.461057 3.061812 2.668013 0.000000 35 H 2.641655 2.454808 3.797851 1.766366 0.000000 36 H 6.387016 6.985024 4.596364 4.552908 6.123106 37 H 7.976407 7.816381 6.912788 5.662716 6.243009 38 H 2.596983 2.473782 1.757667 3.832090 4.294589 39 O 8.279324 7.036691 8.863940 7.271810 5.952380 40 H 8.005773 6.775772 8.852555 7.187237 5.714800 41 H 8.035396 6.536235 8.124588 7.281551 6.207516 36 37 38 39 40 36 H 0.000000 37 H 4.283087 0.000000 38 H 6.217042 8.111027 0.000000 39 O 9.877916 7.068431 8.868618 0.000000 40 H 10.186598 7.636752 8.791432 0.959991 0.000000 41 H 9.443610 7.032983 7.850955 2.563868 3.128128 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O2PSi Framework group C1[X(C16H21O2PSi)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3431839 0.2098040 0.1445041 Leave Link 202 at Sun Mar 4 03:48:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.02304 -67.02059 -19.61427 -19.60447 -10.54887 Alpha occ. eigenvalues -- -10.54783 -10.54573 -10.54529 -10.54485 -10.54480 Alpha occ. eigenvalues -- -10.54359 -10.54354 -10.54207 -10.54206 -10.54197 Alpha occ. eigenvalues -- -10.53844 -10.53784 -10.53752 -10.53589 -10.52554 Alpha occ. eigenvalues -- -6.84016 -5.55516 -4.95541 -4.95521 -4.95301 Alpha occ. eigenvalues -- -3.86713 -3.86632 -3.86551 -1.12461 -1.09795 Alpha occ. eigenvalues -- -0.96677 -0.96075 -0.92544 -0.85248 -0.84738 Alpha occ. eigenvalues -- -0.84445 -0.84160 -0.81219 -0.76769 -0.69359 Alpha occ. eigenvalues -- -0.68738 -0.68718 -0.68698 -0.65734 -0.63752 Alpha occ. eigenvalues -- -0.62393 -0.59509 -0.58638 -0.58227 -0.54791 Alpha occ. eigenvalues -- -0.53869 -0.52589 -0.52139 -0.51892 -0.51459 Alpha occ. eigenvalues -- -0.49826 -0.49266 -0.49137 -0.48691 -0.46483 Alpha occ. eigenvalues -- -0.46240 -0.45047 -0.44755 -0.44506 -0.43668 Alpha occ. eigenvalues -- -0.43313 -0.41481 -0.40605 -0.40495 -0.40101 Alpha occ. eigenvalues -- -0.39794 -0.39369 -0.39036 -0.38011 -0.36909 Alpha occ. eigenvalues -- -0.34254 -0.31768 -0.31339 -0.30871 -0.30694 Alpha occ. eigenvalues -- -0.28586 Alpha virt. eigenvalues -- -0.00258 0.00532 0.01611 0.02117 0.05113 Alpha virt. eigenvalues -- 0.06278 0.06886 0.07246 0.07889 0.08215 Alpha virt. eigenvalues -- 0.09523 0.10238 0.11171 0.11266 0.11384 Alpha virt. eigenvalues -- 0.11826 0.12390 0.12827 0.13319 0.13501 Alpha virt. eigenvalues -- 0.13738 0.14004 0.14754 0.14919 0.15326 Alpha virt. eigenvalues -- 0.15748 0.16858 0.17516 0.17741 0.18324 Alpha virt. eigenvalues -- 0.18683 0.19396 0.19650 0.20102 0.21103 Alpha virt. eigenvalues -- 0.21566 0.22133 0.22592 0.23061 0.23297 Alpha virt. eigenvalues -- 0.23484 0.24179 0.24707 0.25167 0.25302 Alpha virt. eigenvalues -- 0.25604 0.26035 0.26581 0.27026 0.27322 Alpha virt. eigenvalues -- 0.27532 0.28041 0.28383 0.28953 0.29051 Alpha virt. eigenvalues -- 0.29551 0.30030 0.30523 0.31479 0.31578 Alpha virt. eigenvalues -- 0.32129 0.33116 0.33547 0.34512 0.35338 Alpha virt. eigenvalues -- 0.35462 0.36232 0.36570 0.36938 0.37759 Alpha virt. eigenvalues -- 0.38033 0.38476 0.39621 0.39794 0.40262 Alpha virt. eigenvalues -- 0.40536 0.41110 0.41467 0.42012 0.42898 Alpha virt. eigenvalues -- 0.43161 0.43270 0.43741 0.44133 0.44323 Alpha virt. eigenvalues -- 0.44821 0.45070 0.45200 0.45346 0.45765 Alpha virt. eigenvalues -- 0.45983 0.46692 0.46897 0.47124 0.47427 Alpha virt. eigenvalues -- 0.47730 0.48074 0.48208 0.48619 0.49112 Alpha virt. eigenvalues -- 0.49681 0.50243 0.50538 0.50802 0.51086 Alpha virt. eigenvalues -- 0.51448 0.52053 0.52220 0.52835 0.53145 Alpha virt. eigenvalues -- 0.53680 0.53984 0.54197 0.55125 0.55778 Alpha virt. eigenvalues -- 0.56538 0.56736 0.57380 0.57783 0.59160 Alpha virt. eigenvalues -- 0.59578 0.60506 0.60896 0.62013 0.62174 Alpha virt. eigenvalues -- 0.62418 0.63030 0.63604 0.64170 0.64563 Alpha virt. eigenvalues -- 0.65482 0.66135 0.67278 0.68036 0.68493 Alpha virt. eigenvalues -- 0.69428 0.70378 0.70674 0.71665 0.72541 Alpha virt. eigenvalues -- 0.72715 0.73159 0.73977 0.74581 0.75080 Alpha virt. eigenvalues -- 0.75612 0.76177 0.76486 0.77194 0.78110 Alpha virt. eigenvalues -- 0.78859 0.78963 0.80553 0.80661 0.81124 Alpha virt. eigenvalues -- 0.81566 0.82287 0.82453 0.83311 0.83837 Alpha virt. eigenvalues -- 0.85390 0.85927 0.86316 0.87328 0.87789 Alpha virt. eigenvalues -- 0.88492 0.89386 0.89761 0.91299 0.91430 Alpha virt. eigenvalues -- 0.92732 0.93086 0.93722 0.94267 0.94396 Alpha virt. eigenvalues -- 0.95200 0.95595 0.95948 0.97140 0.97863 Alpha virt. eigenvalues -- 0.99202 1.00086 1.00958 1.01368 1.03709 Alpha virt. eigenvalues -- 1.03970 1.04701 1.05069 1.05701 1.06230 Alpha virt. eigenvalues -- 1.07022 1.07722 1.08578 1.09170 1.10095 Alpha virt. eigenvalues -- 1.10837 1.10940 1.11907 1.12367 1.13243 Alpha virt. eigenvalues -- 1.14192 1.14591 1.14834 1.16053 1.16489 Alpha virt. eigenvalues -- 1.16964 1.17349 1.18294 1.19213 1.19833 Alpha virt. eigenvalues -- 1.20549 1.20907 1.21985 1.23312 1.24001 Alpha virt. eigenvalues -- 1.24485 1.25392 1.25727 1.26036 1.26340 Alpha virt. eigenvalues -- 1.27482 1.28086 1.28370 1.29156 1.29597 Alpha virt. eigenvalues -- 1.30505 1.30876 1.31727 1.32483 1.33124 Alpha virt. eigenvalues -- 1.33610 1.34638 1.35712 1.36075 1.37134 Alpha virt. eigenvalues -- 1.37538 1.40015 1.41027 1.41446 1.42022 Alpha virt. eigenvalues -- 1.42835 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eigenvalues -- 2.63827 2.64442 2.64719 2.65658 2.65981 Alpha virt. eigenvalues -- 2.66591 2.66773 2.67982 2.68169 2.68401 Alpha virt. eigenvalues -- 2.68975 2.69552 2.69761 2.70235 2.70715 Alpha virt. eigenvalues -- 2.71359 2.72125 2.72689 2.72877 2.73250 Alpha virt. eigenvalues -- 2.73636 2.75350 2.75958 2.76680 2.77100 Alpha virt. eigenvalues -- 2.77504 2.78250 2.78586 2.78800 2.79573 Alpha virt. eigenvalues -- 2.80041 2.80578 2.82052 2.82212 2.83234 Alpha virt. eigenvalues -- 2.83548 2.84461 2.85908 2.86081 2.86191 Alpha virt. eigenvalues -- 2.86741 2.88271 2.88973 2.89536 2.90341 Alpha virt. eigenvalues -- 2.90720 2.91554 2.92277 2.92707 2.93110 Alpha virt. eigenvalues -- 2.94808 2.95418 2.95844 2.96482 2.97846 Alpha virt. eigenvalues -- 2.98267 3.00268 3.00748 3.02225 3.03382 Alpha virt. eigenvalues -- 3.03872 3.05220 3.06513 3.08102 3.08732 Alpha virt. eigenvalues -- 3.08925 3.09956 3.10881 3.11059 3.11394 Alpha virt. eigenvalues -- 3.11807 3.12496 3.14114 3.14646 3.15287 Alpha virt. eigenvalues -- 3.16115 3.16506 3.17436 3.17963 3.18217 Alpha virt. eigenvalues -- 3.18848 3.19497 3.20558 3.21447 3.22397 Alpha virt. eigenvalues -- 3.22920 3.23728 3.24456 3.25656 3.25973 Alpha virt. eigenvalues -- 3.26860 3.27511 3.28487 3.28757 3.29188 Alpha virt. eigenvalues -- 3.29897 3.30799 3.31377 3.32243 3.33283 Alpha virt. eigenvalues -- 3.33798 3.35260 3.35642 3.35732 3.36349 Alpha virt. eigenvalues -- 3.37836 3.38244 3.38595 3.38986 3.40079 Alpha virt. eigenvalues -- 3.40260 3.40806 3.41070 3.41589 3.42713 Alpha virt. eigenvalues -- 3.43832 3.45197 3.45289 3.45667 3.46268 Alpha virt. eigenvalues -- 3.46772 3.47148 3.47763 3.49602 3.50943 Alpha virt. eigenvalues -- 3.51875 3.51966 3.52313 3.52565 3.53146 Alpha virt. eigenvalues -- 3.53780 3.54206 3.56194 3.56556 3.57410 Alpha virt. eigenvalues -- 3.57680 3.57884 3.59330 3.60509 3.62519 Alpha virt. eigenvalues -- 3.64008 3.66255 3.67256 3.67485 3.67758 Alpha virt. eigenvalues -- 3.69799 3.70787 3.72641 3.73297 3.74002 Alpha virt. eigenvalues -- 3.74545 3.75808 3.77394 3.83031 3.84855 Alpha virt. eigenvalues -- 3.85487 3.87959 3.88332 3.89327 3.92155 Alpha virt. eigenvalues -- 3.93136 3.93865 3.94257 3.96196 3.97064 Alpha virt. eigenvalues -- 4.00205 4.02180 4.03761 4.04713 4.04805 Alpha virt. eigenvalues -- 4.06425 4.07305 4.07710 4.10174 4.11113 Alpha virt. eigenvalues -- 4.11699 4.12243 4.14454 4.16119 4.16455 Alpha virt. eigenvalues -- 4.16873 4.16962 4.17501 4.18208 4.18655 Alpha virt. eigenvalues -- 4.19738 4.21149 4.21479 4.22007 4.24130 Alpha virt. eigenvalues -- 4.24870 4.25866 4.27733 4.28295 4.29016 Alpha virt. eigenvalues -- 4.31554 4.32647 4.32869 4.33647 4.34505 Alpha virt. eigenvalues -- 4.39723 4.40336 4.41626 4.53654 4.56509 Alpha virt. eigenvalues -- 4.57149 4.58577 4.59819 4.60312 4.60531 Alpha virt. eigenvalues -- 4.61135 4.61469 4.63231 4.65538 4.65847 Alpha virt. eigenvalues -- 4.67405 4.77175 4.80689 4.82247 4.83667 Alpha virt. eigenvalues -- 4.84694 4.86826 4.88034 4.89291 4.91685 Alpha virt. eigenvalues -- 5.10766 5.12156 5.12842 5.13256 5.15614 Alpha virt. eigenvalues -- 5.18324 5.20369 5.20943 5.22440 5.24375 Alpha virt. eigenvalues -- 5.24503 5.25511 5.25903 5.26451 5.27424 Alpha virt. eigenvalues -- 5.28613 5.32649 5.35221 5.44268 5.45520 Alpha virt. eigenvalues -- 5.47689 5.50249 5.50630 5.53858 6.18490 Alpha virt. eigenvalues -- 6.21786 6.39102 6.42767 6.50401 6.54249 Alpha virt. eigenvalues -- 6.55499 6.61755 6.66630 6.70380 6.77615 Alpha virt. eigenvalues -- 6.95809 7.02019 7.12736 7.13135 7.77840 Alpha virt. eigenvalues -- 7.83145 8.03425 12.03029 15.67466 22.11753 Alpha virt. eigenvalues -- 22.27517 22.45318 22.50465 22.63502 22.66038 Alpha virt. eigenvalues -- 22.70300 22.72024 22.72810 22.74791 22.79156 Alpha virt. eigenvalues -- 22.81496 22.83023 22.86996 23.19073 23.22876 Alpha virt. eigenvalues -- 43.68656 43.90767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.520681 0.317587 -0.089556 -0.073412 0.010716 0.023309 2 C 0.317587 5.242152 0.318966 0.399506 0.016090 0.065447 3 C -0.089556 0.318966 5.217278 -0.035002 0.461728 -0.122164 4 C -0.073412 0.399506 -0.035002 5.056336 -0.092093 0.401811 5 C 0.010716 0.016090 0.461728 -0.092093 4.955416 0.012372 6 C 0.023309 0.065447 -0.122164 0.401811 0.012372 5.037519 7 C -0.002351 -0.091013 -0.008702 -0.020536 0.474713 0.484347 8 O -0.039154 -0.001615 -0.000144 0.001666 0.000004 0.000053 9 Si 0.002755 -0.000758 0.000007 -0.001137 -0.000006 -0.000113 10 H 0.057939 -0.001786 0.000091 0.000014 0.000002 0.000150 11 C 0.268907 -0.040790 0.008403 0.003443 0.001171 -0.000464 12 C 0.250742 -0.039405 -0.001045 0.007934 0.000839 -0.000328 13 C 0.003202 -0.005535 -0.000064 -0.005691 -0.000021 -0.000320 14 C -0.000800 0.000481 0.000173 -0.013822 -0.000078 -0.001394 15 C -0.003666 0.003505 0.000478 -0.008211 -0.000083 0.000108 16 C 0.000765 0.000402 -0.000218 0.003274 0.000111 -0.004329 17 C 0.000958 0.000956 -0.000457 -0.005109 0.000215 -0.005050 18 C -0.000892 0.006339 -0.000197 0.010729 0.000277 -0.003740 19 H 0.000066 -0.000022 0.000001 0.000223 -0.000001 -0.000063 20 H 0.000433 -0.000010 -0.000007 0.000263 0.000000 0.000030 21 H 0.000019 -0.000058 -0.000008 0.000448 0.000004 0.000339 22 H 0.000036 -0.000090 -0.000016 0.000240 0.000002 0.000021 23 H -0.000011 -0.000013 0.000004 -0.000023 0.000003 0.000096 24 H -0.039940 0.003305 0.000639 -0.000443 -0.000001 -0.000004 25 H -0.042170 0.004980 -0.006758 0.001412 -0.000126 0.000180 26 C -0.069100 0.006511 -0.006354 0.000052 -0.000300 0.000137 27 C -0.026313 0.001371 0.001676 -0.000953 0.000804 -0.000031 28 H 0.000047 -0.001778 0.008203 0.007507 -0.039356 -0.038416 29 H -0.012603 -0.067573 0.413229 0.007085 -0.008521 -0.001472 30 H -0.025830 -0.062561 0.022169 0.398905 -0.005338 -0.079133 31 H 0.008371 -0.000615 0.000246 0.000006 0.000005 -0.000001 32 H -0.003654 -0.000073 0.000098 -0.000050 0.000009 0.000000 33 H 0.002067 -0.001777 -0.002809 -0.000155 0.000655 -0.000001 34 H -0.048763 -0.008032 -0.001292 0.001656 0.000597 0.000269 35 H -0.033669 0.001678 -0.000086 0.000570 -0.000040 -0.000003 36 H -0.000713 0.005242 -0.031201 0.000688 0.408748 0.004757 37 H -0.000194 0.005153 -0.000478 -0.037892 0.003598 0.394507 38 H 0.009772 -0.000537 0.000206 0.000015 0.000002 -0.000001 39 O -0.000075 0.000015 0.000000 -0.000038 0.000000 -0.000002 40 H 0.000004 0.000001 0.000000 0.000002 0.000000 0.000000 41 H -0.000044 -0.000020 -0.000002 -0.000063 0.000000 -0.000004 7 8 9 10 11 12 1 P -0.002351 -0.039154 0.002755 0.057939 0.268907 0.250742 2 C -0.091013 -0.001615 -0.000758 -0.001786 -0.040790 -0.039405 3 C -0.008702 -0.000144 0.000007 0.000091 0.008403 -0.001045 4 C -0.020536 0.001666 -0.001137 0.000014 0.003443 0.007934 5 C 0.474713 0.000004 -0.000006 0.000002 0.001171 0.000839 6 C 0.484347 0.000053 -0.000113 0.000150 -0.000464 -0.000328 7 C 4.919586 -0.000002 0.000020 -0.000011 0.000005 -0.000201 8 O -0.000002 7.961904 0.438362 0.289578 0.000336 -0.000195 9 Si 0.000020 0.438362 11.762734 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0.000008 0.000649 0.427728 26 C -0.000080 -0.000891 0.000015 0.000618 0.199984 -0.044458 27 C 0.000060 0.000063 0.000026 0.000171 -0.049669 0.202242 28 H 0.417392 0.000000 0.000000 0.000000 -0.000004 -0.000003 29 H 0.003752 -0.000002 0.000000 0.000015 0.006326 -0.001363 30 H 0.009528 -0.001617 0.003083 -0.000098 0.000761 0.000269 31 H 0.000001 -0.000002 0.000000 -0.000004 -0.033642 0.006982 32 H 0.000000 0.000205 0.000000 0.000088 -0.043832 0.002038 33 H 0.000013 0.000001 0.000000 0.000001 0.000972 -0.052683 34 H -0.000285 -0.000011 0.000000 0.000212 0.418337 0.003698 35 H 0.000002 0.001348 -0.000009 -0.000122 0.410714 0.004009 36 H -0.033939 0.000000 0.000000 0.000000 0.000050 0.000130 37 H -0.014982 0.000000 -0.000014 0.000002 0.000011 0.000013 38 H 0.000001 0.000001 0.000000 -0.000012 0.006564 -0.037382 39 O 0.000000 -0.029697 0.459421 -0.000394 0.000002 -0.000001 40 H 0.000000 -0.001813 -0.019356 0.000084 0.000000 0.000000 41 H 0.000000 -0.029759 0.421205 -0.001468 -0.000009 0.000058 13 14 15 16 17 18 1 P 0.003202 -0.000800 -0.003666 0.000765 0.000958 -0.000892 2 C -0.005535 0.000481 0.003505 0.000402 0.000956 0.006339 3 C -0.000064 0.000173 0.000478 -0.000218 -0.000457 -0.000197 4 C -0.005691 -0.013822 -0.008211 0.003274 -0.005109 0.010729 5 C -0.000021 -0.000078 -0.000083 0.000111 0.000215 0.000277 6 C -0.000320 -0.001394 0.000108 -0.004329 -0.005050 -0.003740 7 C 0.000250 0.000118 -0.000111 -0.000199 -0.000365 -0.002435 8 O -0.025706 0.002318 -0.007873 0.000832 0.000616 -0.000285 9 Si 0.433825 -0.044616 -0.054551 0.004843 0.008991 -0.002798 10 H 0.005367 -0.000744 -0.001577 0.000194 0.000131 0.000016 11 C 0.000022 -0.000069 0.000065 -0.000003 -0.000006 0.000001 12 C 0.000041 0.000032 -0.000105 -0.000003 0.000017 -0.000001 13 C 5.554368 0.151065 0.248152 0.112139 0.050219 -0.168904 14 C 0.151065 5.322615 0.027150 0.282583 -0.102957 0.073349 15 C 0.248152 0.027150 5.203621 -0.119997 0.391568 0.061269 16 C 0.112139 0.282583 -0.119997 5.193540 0.032265 0.303274 17 C 0.050219 -0.102957 0.391568 0.032265 5.049295 0.347839 18 C -0.168904 0.073349 0.061269 0.303274 0.347839 5.235161 19 H -0.064787 0.444822 0.013939 -0.057313 -0.004355 0.009882 20 H -0.058774 0.015308 0.426761 -0.004763 -0.039274 0.008498 21 H 0.010594 -0.046816 -0.002997 0.437687 0.007693 -0.048523 22 H 0.008774 -0.002147 -0.040275 0.006412 0.426635 -0.042594 23 H -0.002032 0.006190 0.005278 -0.043620 -0.037923 0.431678 24 H -0.000009 -0.000001 0.000012 0.000000 -0.000001 0.000000 25 H 0.000005 -0.000002 0.000000 0.000001 0.000002 -0.000002 26 C 0.000007 0.000000 -0.000009 0.000001 0.000000 -0.000001 27 C -0.000005 0.000000 0.000006 0.000000 -0.000001 0.000000 28 H -0.000002 0.000008 0.000007 -0.000029 -0.000027 -0.000026 29 H -0.000001 0.000002 0.000004 -0.000001 -0.000004 0.000000 30 H 0.025305 -0.009909 -0.001276 0.003706 0.003148 -0.018276 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 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-0.000194 0.000010 0.000010 -0.000001 0.000179 9 Si -0.008211 -0.007806 -0.000298 -0.000172 0.000055 0.000036 10 H -0.000096 -0.000194 -0.000002 -0.000006 0.000000 0.000057 11 C -0.000005 -0.000004 0.000000 0.000000 0.000000 0.006568 12 C 0.000000 0.000020 0.000000 0.000000 0.000000 0.407504 13 C -0.064787 -0.058774 0.010594 0.008774 -0.002032 -0.000009 14 C 0.444822 0.015308 -0.046816 -0.002147 0.006190 -0.000001 15 C 0.013939 0.426761 -0.002997 -0.040275 0.005278 0.000012 16 C -0.057313 -0.004763 0.437687 0.006412 -0.043620 0.000000 17 C -0.004355 -0.039274 0.007693 0.426635 -0.037923 -0.000001 18 C 0.009882 0.008498 -0.048523 -0.042594 0.431678 0.000000 19 H 0.504606 0.000122 -0.004521 0.000049 -0.000170 0.000000 20 H 0.000122 0.503515 0.000048 -0.003371 -0.000206 -0.000002 21 H -0.004521 0.000048 0.497026 -0.000153 -0.004440 0.000000 22 H 0.000049 -0.003371 -0.000153 0.497943 -0.004260 0.000000 23 H -0.000170 -0.000206 -0.004440 -0.004260 0.485002 0.000000 24 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.500123 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.010745 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005021 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.034717 28 H 0.000000 0.000000 -0.000002 -0.000001 0.000003 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000215 30 H -0.000833 -0.000382 -0.000182 0.000048 -0.000115 -0.000045 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000084 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001147 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004644 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000370 35 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000296 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 37 H -0.000042 -0.000007 0.000187 -0.000192 0.000787 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006363 39 O 0.009428 -0.000038 -0.000051 0.000001 0.000000 0.000000 40 H -0.000190 -0.000011 -0.000002 0.000000 0.000000 0.000000 41 H 0.001001 0.005809 -0.000004 0.000011 0.000001 -0.000006 25 26 27 28 29 30 1 P -0.042170 -0.069100 -0.026313 0.000047 -0.012603 -0.025830 2 C 0.004980 0.006511 0.001371 -0.001778 -0.067573 -0.062561 3 C -0.006758 -0.006354 0.001676 0.008203 0.413229 0.022169 4 C 0.001412 0.000052 -0.000953 0.007507 0.007085 0.398905 5 C -0.000126 -0.000300 0.000804 -0.039356 -0.008521 -0.005338 6 C 0.000180 0.000137 -0.000031 -0.038416 -0.001472 -0.079133 7 C -0.000219 -0.000080 0.000060 0.417392 0.003752 0.009528 8 O -0.000020 -0.000891 0.000063 0.000000 -0.000002 -0.001617 9 Si 0.000008 0.000015 0.000026 0.000000 0.000000 0.003083 10 H 0.000008 0.000618 0.000171 0.000000 0.000015 -0.000098 11 C 0.000649 0.199984 -0.049669 -0.000004 0.006326 0.000761 12 C 0.427728 -0.044458 0.202242 -0.000003 -0.001363 0.000269 13 C 0.000005 0.000007 -0.000005 -0.000002 -0.000001 0.025305 14 C -0.000002 0.000000 0.000000 0.000008 0.000002 -0.009909 15 C 0.000000 -0.000009 0.000006 0.000007 0.000004 -0.001276 16 C 0.000001 0.000001 0.000000 -0.000029 -0.000001 0.003706 17 C 0.000002 0.000000 -0.000001 -0.000027 -0.000004 0.003148 18 C -0.000002 -0.000001 0.000000 -0.000026 0.000000 -0.018276 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000833 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000382 21 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000182 22 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000048 23 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000115 24 H -0.010745 -0.005021 -0.034717 0.000000 0.000215 -0.000045 25 H 0.482732 0.013235 -0.048596 -0.000001 -0.002276 0.000039 26 C 0.013235 5.273220 0.206793 0.000000 -0.002901 -0.000098 27 C -0.048596 0.206793 5.249835 0.000000 0.002964 0.000037 28 H -0.000001 0.000000 0.000000 0.500844 -0.000238 -0.000169 29 H -0.002276 -0.002901 0.002964 -0.000238 0.492833 0.000006 30 H 0.000039 -0.000098 0.000037 -0.000169 0.000006 0.655672 31 H -0.000189 0.413867 -0.036195 0.000000 0.000125 0.000001 32 H -0.000301 0.431135 -0.048823 0.000000 0.000030 0.000001 33 H -0.004483 -0.056541 0.442114 0.000000 0.001924 -0.000008 34 H 0.000080 -0.034823 -0.003095 -0.000003 0.000633 0.000160 35 H -0.000041 -0.032578 0.007809 0.000000 -0.000153 0.000002 36 H 0.000060 0.000012 -0.000012 -0.004014 -0.002674 0.000088 37 H 0.000001 0.000000 -0.000001 -0.003475 0.000071 -0.005610 38 H -0.001815 -0.037443 0.420552 0.000000 0.000101 -0.000001 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000083 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 41 H -0.000001 -0.000003 0.000000 0.000000 0.000000 0.000135 31 32 33 34 35 36 1 P 0.008371 -0.003654 0.002067 -0.048763 -0.033669 -0.000713 2 C -0.000615 -0.000073 -0.001777 -0.008032 0.001678 0.005242 3 C 0.000246 0.000098 -0.002809 -0.001292 -0.000086 -0.031201 4 C 0.000006 -0.000050 -0.000155 0.001656 0.000570 0.000688 5 C 0.000005 0.000009 0.000655 0.000597 -0.000040 0.408748 6 C -0.000001 0.000000 -0.000001 0.000269 -0.000003 0.004757 7 C 0.000001 0.000000 0.000013 -0.000285 0.000002 -0.033939 8 O -0.000002 0.000205 0.000001 -0.000011 0.001348 0.000000 9 Si 0.000000 0.000000 0.000000 0.000000 -0.000009 0.000000 10 H -0.000004 0.000088 0.000001 0.000212 -0.000122 0.000000 11 C -0.033642 -0.043832 0.000972 0.418337 0.410714 0.000050 12 C 0.006982 0.002038 -0.052683 0.003698 0.004009 0.000130 13 C 0.000000 0.000001 0.000000 0.000000 -0.000010 0.000000 14 C 0.000000 0.000000 0.000000 0.000002 0.000026 0.000000 15 C 0.000000 0.000001 0.000000 -0.000001 -0.000001 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000001 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 18 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000084 0.001147 0.004644 -0.000370 -0.000296 -0.000002 25 H -0.000189 -0.000301 -0.004483 0.000080 -0.000041 0.000060 26 C 0.413867 0.431135 -0.056541 -0.034823 -0.032578 0.000012 27 C -0.036195 -0.048823 0.442114 -0.003095 0.007809 -0.000012 28 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.004014 29 H 0.000125 0.000030 0.001924 0.000633 -0.000153 -0.002674 30 H 0.000001 0.000001 -0.000008 0.000160 0.000002 0.000088 31 H 0.522992 -0.014976 -0.003687 -0.004941 -0.003723 0.000000 32 H -0.014976 0.514945 0.006144 0.005110 -0.004162 0.000000 33 H -0.003687 0.006144 0.527174 0.000270 -0.000189 -0.000026 34 H -0.004941 0.005110 0.000270 0.507628 -0.013031 0.000066 35 H -0.003723 -0.004162 -0.000189 -0.013031 0.492676 -0.000001 36 H 0.000000 0.000000 -0.000026 0.000066 -0.000001 0.498720 37 H 0.000000 0.000000 0.000000 0.000004 -0.000001 -0.000243 38 H -0.001887 -0.004311 -0.014883 -0.000298 -0.000085 -0.000001 39 O 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000000 37 38 39 40 41 1 P -0.000194 0.009772 -0.000075 0.000004 -0.000044 2 C 0.005153 -0.000537 0.000015 0.000001 -0.000020 3 C -0.000478 0.000206 0.000000 0.000000 -0.000002 4 C -0.037892 0.000015 -0.000038 0.000002 -0.000063 5 C 0.003598 0.000002 0.000000 0.000000 0.000000 6 C 0.394507 -0.000001 -0.000002 0.000000 -0.000004 7 C -0.014982 0.000001 0.000000 0.000000 0.000000 8 O 0.000000 0.000001 -0.029697 -0.001813 -0.029759 9 Si -0.000014 0.000000 0.459421 -0.019356 0.421205 10 H 0.000002 -0.000012 -0.000394 0.000084 -0.001468 11 C 0.000011 0.006564 0.000002 0.000000 -0.000009 12 C 0.000013 -0.037382 -0.000001 0.000000 0.000058 13 C -0.000734 0.000000 -0.046739 0.005130 -0.059048 14 C -0.000090 0.000000 0.004612 -0.001611 0.009246 15 C 0.000079 0.000000 -0.002008 0.000028 0.007618 16 C 0.001190 0.000000 -0.001361 -0.000132 -0.002052 17 C -0.001255 0.000000 -0.000103 0.000001 -0.000373 18 C 0.011222 0.000000 0.000124 0.000012 0.000605 19 H -0.000042 0.000000 0.009428 -0.000190 0.001001 20 H -0.000007 0.000000 -0.000038 -0.000011 0.005809 21 H 0.000187 0.000000 -0.000051 -0.000002 -0.000004 22 H -0.000192 0.000000 0.000001 0.000000 0.000011 23 H 0.000787 0.000000 0.000000 0.000000 0.000001 24 H 0.000000 -0.006363 0.000000 0.000000 -0.000006 25 H 0.000001 -0.001815 0.000000 0.000000 -0.000001 26 C 0.000000 -0.037443 0.000000 0.000000 -0.000003 27 C -0.000001 0.420552 0.000000 0.000000 0.000000 28 H -0.003475 0.000000 0.000000 0.000000 0.000000 29 H 0.000071 0.000101 0.000000 0.000000 0.000000 30 H -0.005610 -0.000001 0.000083 -0.000005 0.000135 31 H 0.000000 -0.001887 0.000000 0.000000 0.000000 32 H 0.000000 -0.004311 0.000000 0.000000 0.000000 33 H 0.000000 -0.014883 0.000000 0.000000 0.000000 34 H 0.000004 -0.000298 0.000000 0.000000 0.000000 35 H -0.000001 -0.000085 -0.000002 0.000001 0.000008 36 H -0.000243 -0.000001 0.000000 0.000000 0.000000 37 H 0.487045 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.517080 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 7.903118 0.300553 -0.024954 40 H 0.000000 0.000000 0.300553 0.377389 0.001308 41 H 0.000000 0.000000 -0.024954 0.001308 0.748447 Mulliken charges: 1 1 P 0.034535 2 C -0.075625 3 C -0.147033 4 C -0.009154 5 C -0.202114 6 C -0.168419 7 C -0.134367 8 O -0.558569 9 Si 0.630127 10 H 0.351457 11 C -0.370628 12 C -0.403837 13 C -0.170084 14 C -0.115043 15 C -0.146910 16 C -0.149194 17 C -0.123292 18 C -0.211602 19 H 0.156407 20 H 0.154237 21 H 0.154006 22 H 0.153079 23 H 0.163721 24 H 0.173616 25 H 0.186622 26 C -0.254988 27 C -0.288111 28 H 0.153531 29 H 0.170470 30 H 0.088340 31 H 0.147350 32 H 0.159228 33 H 0.151265 34 H 0.176222 35 H 0.169359 36 H 0.154261 37 H 0.161338 38 H 0.150727 39 O -0.571894 40 H 0.338610 41 H -0.077642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.034535 2 C -0.075625 3 C 0.023437 4 C 0.079186 5 C -0.047854 6 C -0.007081 7 C 0.019164 8 O -0.207112 9 Si 0.552485 11 C -0.025047 12 C -0.043599 13 C -0.170084 14 C 0.041364 15 C 0.007327 16 C 0.004812 17 C 0.029787 18 C -0.047881 26 C 0.051591 27 C 0.013880 39 O -0.233284 APT charges: 1 1 P 0.236068 2 C -0.201078 3 C -0.673127 4 C -0.239478 5 C -0.706162 6 C -0.456885 7 C -0.737973 8 O -0.366334 9 Si 0.053505 10 H 0.090044 11 C -0.608733 12 C -0.712908 13 C -0.058507 14 C -0.674990 15 C -0.515066 16 C -0.635204 17 C -0.700186 18 C -0.508134 19 H 0.441697 20 H 0.392345 21 H 0.680810 22 H 0.609702 23 H 0.769493 24 H 0.414524 25 H 0.366911 26 C -1.300970 27 C -1.483506 28 H 0.922640 29 H 0.573165 30 H 0.083227 31 H 0.831044 32 H 0.341557 33 H 0.423876 34 H 0.408676 35 H 0.288448 36 H 0.983593 37 H 0.457500 38 H 0.842224 39 O -0.771704 40 H 0.856300 41 H 0.283596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.236068 2 C -0.201078 3 C -0.099962 4 C -0.156251 5 C 0.277432 6 C 0.000614 7 C 0.184668 8 O -0.276290 9 Si 0.337101 11 C 0.088391 12 C 0.068527 13 C -0.058507 14 C -0.233293 15 C -0.122721 16 C 0.045606 17 C -0.090483 18 C 0.261358 26 C -0.128369 27 C -0.217407 39 O 0.084596 Electronic spatial extent (au): = 7550.0288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0075 Y= -1.0487 Z= 1.4696 Tot= 4.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.8899 YY= -131.9117 ZZ= -123.9054 XY= 2.2331 XZ= -6.0765 YZ= 3.7587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9875 YY= -2.0094 ZZ= 5.9969 XY= 2.2331 XZ= -6.0765 YZ= 3.7587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.5301 YYY= 7.0364 ZZZ= 17.7135 XYY= -11.9133 XXY= -45.5293 XXZ= -3.5104 XZZ= -8.1484 YZZ= -9.9874 YYZ= -15.2110 XYZ= -11.4538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5795.4282 YYYY= -1199.1099 ZZZZ= -3273.2576 XXXY= 835.7519 XXXZ= 39.1676 YYYX= 764.1307 YYYZ= -148.5206 ZZZX= 76.6167 ZZZY= -155.7060 XXYY= -1142.5808 XXZZ= -1395.2682 YYZZ= -795.6015 XXYZ= -46.7812 YYXZ= 1.6952 ZZXY= 270.3047 N-N= 1.784729998894D+03 E-N=-6.870346782780D+03 KE= 1.398793711211D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 280.219 7.624 261.988 -4.353 3.668 334.365 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 4 03:48:58 2018, MaxMem= 3087007744 cpu: 22.0 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 54 days 20 hours 28 minutes 44.0 seconds. File lengths (MBytes): RWF= 2298 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 4 03:48:59 2018.